Showing NP-Card for Klebsazolicin (NP0016931)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:47:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:24:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016931 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Klebsazolicin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Klebsazolicin is found in Klebsiella pneumoniae. It was first documented in 2017 (PMID: 28846667). Based on a literature review very few articles have been published on 2-{[(2S)-2-({2-[(2-{[(2S,3R)-2-[({2-[(1S)-1-{[(2S)-2-{[(2S)-2-{[(2S)-2-[({2-[(1S)-1-{[(2S)-1,3-dihydroxy-2-{[hydroxy({2-[(1S)-2-hydroxy-1-{[(2S)-1-hydroxy-2-{[hydroxy({2-[(1S)-1-[(1-hydroxy-2-{[hydroxy({1-[(2S)-3-hydroxy-2-{[(3S,6S)-5-hydroxy-3-[2-(C-hydroxycarbonimidoyl)ethyl]-6-(hydroxymethyl)-3,6-dihydropyrazin-2-yl]amino}propanoyl]pyrrolidin-2-yl})methylidene]amino}ethylidene)amino]-2-(C-hydroxycarbonimidoyl)ethyl]-1,3-thiazol-4-yl})methylidene]amino}propylidene]amino}ethyl]-1,3-thiazol-4-yl})methylidene]amino}propylidene]amino}-2-(C-hydroxycarbonimidoyl)ethyl]-1,3-oxazol-4-yl}(hydroxy)methylidene)amino]-1-hydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene]amino}-2-(C-hydroxycarbonimidoyl)ethyl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-1,3-dihydroxybutylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-4-methylpentylidene]amino}acetic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0016931 (Klebsazolicin)
Mrv1652307042107233D
243248 0 0 0 0 999 V2000
0.7235 -1.4454 2.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8002 -0.2325 1.1429 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0441 -0.7043 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1993 -0.0126 0.7170 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3701 1.2102 -0.1895 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6193 1.0436 -1.3686 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8445 2.1595 -1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9410 3.2752 -1.3289 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0101 1.9212 -3.0525 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2400 0.4901 -3.5446 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4927 0.4816 -4.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1292 1.7197 -4.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3359 -0.4714 -4.8494 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3877 0.4696 -5.5114 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7836 1.4124 -6.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4883 1.3202 -6.4712 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3713 2.6057 -7.0333 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3036 3.6385 -6.8563 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5125 4.0481 -7.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7620 3.5271 -9.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4056 4.9975 -7.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2050 5.8660 -9.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2438 6.5763 -8.5651 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5625 5.8333 -7.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7459 5.9388 -6.1889 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6792 7.0784 -5.2670 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8655 7.1301 -4.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9337 6.8830 -3.0373 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9883 7.4574 -4.9513 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0217 4.6549 -5.5853 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1176 3.4083 -6.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9280 3.4592 -7.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3925 2.1577 -5.5752 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3776 2.2559 -4.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5053 1.0367 -5.9842 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8646 -0.2511 -5.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9292 -0.4587 -4.9201 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1353 -1.5211 -5.9443 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9955 -2.2754 -6.9966 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4298 -3.4248 -7.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0381 -2.4040 -4.8098 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8236 -3.1036 -4.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1759 -3.0020 -5.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 -3.9738 -3.3914 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6736 -3.7772 -2.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7165 -3.7026 -2.8313 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4149 -4.5355 -1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0088 -5.6125 -1.4359 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7451 -4.0732 -1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5859 -3.3528 -2.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6031 -2.9394 -1.5062 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4516 -3.3502 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4699 -2.9921 0.7898 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5215 -4.0734 0.8110 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2658 -4.2417 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4484 -3.4374 -0.6182 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9538 -5.0121 -1.3717 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0625 -2.5726 2.0487 N 0 0 2 0 0 0 0 0 0 0 0 0
4.6169 -2.1587 3.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4288 -1.8891 3.5705 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5994 -1.9404 4.4103 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3622 -3.2093 4.7171 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4679 -4.2713 4.9855 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8244 -1.5597 5.5367 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7058 -0.3803 6.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3916 0.6414 5.9341 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7326 -0.2665 7.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6794 0.8101 8.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3382 0.3960 9.2535 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 -1.1481 8.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9437 -2.1759 8.9211 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6842 -3.4993 9.1898 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6996 -4.4761 9.3103 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1957 -2.4239 7.7156 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1545 -3.0399 7.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5180 -3.3250 8.9288 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8136 -3.1997 6.5087 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9426 -2.1846 6.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3994 -4.5026 6.2255 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0461 -5.1476 5.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1717 -4.4584 4.3268 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5038 -6.4048 4.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2551 -7.3411 5.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6334 -8.4349 3.7851 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8258 -7.6491 2.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7311 -7.8785 1.0093 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4468 -8.5337 0.7945 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1701 -8.8421 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0249 -9.5520 -1.0413 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9719 -8.4808 -1.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7098 -6.4604 0.5642 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6777 -5.5567 1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5949 -6.0163 1.7978 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6351 -4.1143 0.7202 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6530 -3.3001 1.4012 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5959 -1.8963 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6184 -1.5031 0.4669 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4707 -0.8946 1.8139 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8236 -1.0363 1.1774 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0030 0.1868 0.2988 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5352 0.5435 0.0374 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0085 0.4496 1.3767 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1665 1.3775 2.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9836 1.2309 3.2933 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5211 2.4791 1.3483 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2011 1.9595 0.7232 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0104 2.7359 -0.4492 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4238 3.7637 1.7897 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7610 4.4529 2.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8833 4.1915 4.1034 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2573 4.8924 5.1747 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5105 4.1118 6.2026 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5316 3.3437 5.6748 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5453 6.1090 4.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9007 6.7451 5.6079 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5836 6.5403 3.4201 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8855 5.5701 2.3601 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6429 5.1662 1.6754 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4493 4.4551 2.4095 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1829 5.3108 3.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9399 4.7240 4.4017 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1578 6.5432 3.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3026 -6.5990 3.1493 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8810 -1.1848 7.6046 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3062 -4.0512 -0.2169 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5029 4.9997 -6.9669 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6674 3.0779 -6.4925 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1079 4.4172 -7.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6109 3.3073 -5.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8205 1.3283 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0897 1.2423 -1.7584 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7744 1.5204 0.4787 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1815 1.6898 0.1896 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9351 1.8809 1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1897 1.8363 2.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2377 2.0831 1.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4072 -2.2191 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8881 -1.0414 3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 -1.9097 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3748 0.6275 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9366 -1.2255 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5643 -1.4452 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4404 0.0504 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8322 0.1849 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5846 -0.8648 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0303 2.1430 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5952 0.1626 -1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 2.5660 -3.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0335 1.8393 -2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3711 -0.2243 -3.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9917 -1.0256 -4.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 -1.1142 -5.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3280 0.2755 -5.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4002 2.3838 -8.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2136 4.0393 -5.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9160 5.9384 -9.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5972 6.0922 -6.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7367 7.1558 -4.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6546 8.0296 -5.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8736 5.9093 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1005 7.6363 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1964 4.6910 -4.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4578 1.7802 -5.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3885 2.3229 -3.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9806 1.2904 -3.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7541 3.0587 -3.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6638 1.2886 -6.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1868 -1.3112 -6.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9964 -2.4773 -6.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1713 -1.5502 -7.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1198 -4.1155 -7.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8448 -2.5465 -4.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6677 -5.0393 -3.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1643 -3.9182 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3791 -4.5915 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0962 -2.7823 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1987 -2.8166 -3.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4136 -3.1771 -3.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9713 -2.0432 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3224 -3.7739 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1427 -5.0212 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6686 -2.7088 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1015 -3.5598 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8607 -2.2127 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2996 -1.1891 4.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0004 -3.0276 5.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0152 -3.5831 3.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5390 -4.0559 4.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2014 -2.3625 5.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3161 1.7223 8.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3479 -1.9181 9.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1367 -3.4307 10.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4206 -3.6810 8.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9199 -5.3094 8.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5015 -2.2217 6.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0658 -2.9759 5.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2397 -1.8701 7.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5948 -1.3461 5.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8032 -2.6296 5.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0594 -4.8889 6.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5374 -7.4175 6.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6598 -8.3749 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2642 -9.4873 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6024 -7.8479 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2050 -10.4969 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6488 -9.1687 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0043 -6.1812 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6405 -3.6889 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8551 -3.9642 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3758 -3.8127 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5498 -0.8670 2.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6609 -1.1479 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8590 -1.9302 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4018 0.9959 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5804 0.0156 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4922 1.5320 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1083 -0.2770 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1686 2.5381 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4398 0.9451 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4048 2.0704 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7589 2.6331 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9832 4.5344 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1459 5.3598 5.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1250 4.8509 6.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2406 3.4879 6.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3776 2.5632 6.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4151 7.5485 3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4809 6.1855 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1198 6.1278 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8216 4.6256 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1779 4.1215 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1406 3.5069 2.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1110 3.6897 4.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4049 5.3033 5.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4937 2.3708 -6.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1665 4.5549 -6.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5263 5.2526 -6.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0226 4.4258 -8.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7625 2.4791 -4.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4610 1.5243 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5281 0.7967 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2864 2.6555 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7613 2.4974 2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
25 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
38 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 2 0 0 0 0
53 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
61 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
71 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 2 0 0 0 0
86 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
92 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
96 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
103105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
105108 1 0 0 0 0
108109 1 0 0 0 0
109110 2 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
111114 1 0 0 0 0
114115 2 0 0 0 0
114116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
120122 2 0 0 0 0
85123 2 0 0 0 0
70124 2 0 0 0 0
52125 2 0 0 0 0
24126 2 0 0 0 0
17127 1 0 0 0 0
127128 1 0 0 0 0
127129 1 0 0 0 0
5130 1 0 0 0 0
130131 2 0 0 0 0
130132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
134135 2 0 0 0 0
134136 1 0 0 0 0
126 21 1 0 0 0 0
125 49 1 0 0 0 0
124 67 1 0 0 0 0
123 82 1 0 0 0 0
102 98 1 0 0 0 0
117109 1 0 0 0 0
1137 1 0 0 0 0
1138 1 0 0 0 0
1139 1 0 0 0 0
2140 1 1 0 0 0
3141 1 0 0 0 0
3142 1 0 0 0 0
3143 1 0 0 0 0
4144 1 0 0 0 0
4145 1 0 0 0 0
5146 1 1 0 0 0
6147 1 0 0 0 0
9148 1 0 0 0 0
9149 1 0 0 0 0
10150 1 0 0 0 0
13151 1 0 0 0 0
13152 1 0 0 0 0
14153 1 0 0 0 0
17154 1 6 0 0 0
18155 1 0 0 0 0
22156 1 0 0 0 0
25157 1 6 0 0 0
26158 1 0 0 0 0
26159 1 0 0 0 0
28160 1 0 0 0 0
28161 1 0 0 0 0
30162 1 0 0 0 0
33163 1 6 0 0 0
34164 1 0 0 0 0
34165 1 0 0 0 0
34166 1 0 0 0 0
35167 1 0 0 0 0
38168 1 6 0 0 0
39169 1 0 0 0 0
39170 1 0 0 0 0
40171 1 0 0 0 0
41172 1 0 0 0 0
44173 1 6 0 0 0
45174 1 0 0 0 0
45175 1 0 0 0 0
45176 1 0 0 0 0
46177 1 0 0 0 0
50178 1 0 0 0 0
53179 1 6 0 0 0
54180 1 0 0 0 0
54181 1 0 0 0 0
56182 1 0 0 0 0
56183 1 0 0 0 0
58184 1 0 0 0 0
61185 1 6 0 0 0
62186 1 0 0 0 0
62187 1 0 0 0 0
63188 1 0 0 0 0
64189 1 0 0 0 0
68190 1 0 0 0 0
71191 1 1 0 0 0
72192 1 0 0 0 0
72193 1 0 0 0 0
73194 1 0 0 0 0
74195 1 0 0 0 0
77196 1 6 0 0 0
78197 1 0 0 0 0
78198 1 0 0 0 0
78199 1 0 0 0 0
79200 1 0 0 0 0
83201 1 0 0 0 0
86202 1 6 0 0 0
87203 1 0 0 0 0
87204 1 0 0 0 0
89205 1 0 0 0 0
89206 1 0 0 0 0
91207 1 0 0 0 0
94208 1 0 0 0 0
94209 1 0 0 0 0
95210 1 0 0 0 0
98211 1 1 0 0 0
99212 1 0 0 0 0
99213 1 0 0 0 0
100214 1 0 0 0 0
100215 1 0 0 0 0
101216 1 0 0 0 0
101217 1 0 0 0 0
105218 1 6 0 0 0
106219 1 0 0 0 0
106220 1 0 0 0 0
107221 1 0 0 0 0
108222 1 0 0 0 0
111223 1 1 0 0 0
112224 1 0 0 0 0
112225 1 0 0 0 0
113226 1 0 0 0 0
116227 1 0 0 0 0
117228 1 6 0 0 0
118229 1 0 0 0 0
118230 1 0 0 0 0
119231 1 0 0 0 0
119232 1 0 0 0 0
121233 1 0 0 0 0
121234 1 0 0 0 0
127235 1 1 0 0 0
128236 1 0 0 0 0
128237 1 0 0 0 0
128238 1 0 0 0 0
129239 1 0 0 0 0
132240 1 0 0 0 0
133241 1 0 0 0 0
133242 1 0 0 0 0
136243 1 0 0 0 0
M END
3D MOL for NP0016931 (Klebsazolicin)
RDKit 3D
243248 0 0 0 0 0 0 0 0999 V2000
0.7235 -1.4454 2.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8002 -0.2325 1.1429 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0441 -0.7043 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1993 -0.0126 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3701 1.2102 -0.1895 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6193 1.0436 -1.3686 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8445 2.1595 -1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9410 3.2752 -1.3289 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0101 1.9212 -3.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 0.4901 -3.5446 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4927 0.4816 -4.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1292 1.7197 -4.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3359 -0.4714 -4.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3877 0.4696 -5.5114 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7836 1.4124 -6.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4883 1.3202 -6.4712 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3713 2.6057 -7.0333 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3036 3.6385 -6.8563 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5125 4.0481 -7.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7620 3.5271 -9.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4056 4.9975 -7.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2050 5.8660 -9.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2438 6.5763 -8.5651 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5625 5.8333 -7.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7459 5.9388 -6.1889 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6792 7.0784 -5.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8655 7.1301 -4.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9337 6.8830 -3.0373 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9883 7.4574 -4.9513 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0217 4.6549 -5.5853 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1176 3.4083 -6.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9280 3.4592 -7.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3925 2.1577 -5.5752 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3776 2.2559 -4.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5053 1.0367 -5.9842 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8646 -0.2511 -5.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9292 -0.4587 -4.9201 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1353 -1.5211 -5.9443 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9955 -2.2754 -6.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4298 -3.4248 -7.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0381 -2.4040 -4.8098 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8236 -3.1036 -4.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1759 -3.0020 -5.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 -3.9738 -3.3914 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6736 -3.7772 -2.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7165 -3.7026 -2.8313 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4149 -4.5355 -1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0088 -5.6125 -1.4359 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7451 -4.0732 -1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5859 -3.3528 -2.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6031 -2.9394 -1.5062 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4516 -3.3502 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4699 -2.9921 0.7898 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5215 -4.0734 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2658 -4.2417 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4484 -3.4374 -0.6182 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9538 -5.0121 -1.3717 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0625 -2.5726 2.0487 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6169 -2.1587 3.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4288 -1.8891 3.5705 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5994 -1.9404 4.4103 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3622 -3.2093 4.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4679 -4.2713 4.9855 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8244 -1.5597 5.5367 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7058 -0.3803 6.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3916 0.6414 5.9341 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7326 -0.2665 7.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6794 0.8101 8.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3382 0.3960 9.2535 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 -1.1481 8.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9437 -2.1759 8.9211 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6842 -3.4993 9.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6996 -4.4761 9.3103 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1957 -2.4239 7.7156 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1545 -3.0399 7.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5180 -3.3250 8.9288 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8136 -3.1997 6.5087 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9426 -2.1846 6.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3994 -4.5026 6.2255 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0461 -5.1476 5.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1717 -4.4584 4.3268 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5038 -6.4048 4.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2551 -7.3411 5.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6334 -8.4349 3.7851 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8258 -7.6491 2.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7311 -7.8785 1.0093 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4468 -8.5337 0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1701 -8.8421 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0249 -9.5520 -1.0413 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9719 -8.4808 -1.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7098 -6.4604 0.5642 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6777 -5.5567 1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5949 -6.0163 1.7978 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6351 -4.1143 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6530 -3.3001 1.4012 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5959 -1.8963 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6184 -1.5031 0.4669 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4707 -0.8946 1.8139 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8236 -1.0363 1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0030 0.1868 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5352 0.5435 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0085 0.4496 1.3767 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1665 1.3775 2.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9836 1.2309 3.2933 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5211 2.4791 1.3483 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2011 1.9595 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0104 2.7359 -0.4492 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4238 3.7637 1.7897 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7610 4.4529 2.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8833 4.1915 4.1034 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2573 4.8924 5.1747 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5105 4.1118 6.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5316 3.3437 5.6748 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5453 6.1090 4.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9007 6.7451 5.6079 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5836 6.5403 3.4201 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8855 5.5701 2.3601 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6429 5.1662 1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4493 4.4551 2.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1829 5.3108 3.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9399 4.7240 4.4017 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1578 6.5432 3.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3026 -6.5990 3.1493 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8810 -1.1848 7.6046 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3062 -4.0512 -0.2169 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5029 4.9997 -6.9669 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6674 3.0779 -6.4925 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1079 4.4172 -7.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6109 3.3073 -5.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8205 1.3283 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0897 1.2423 -1.7584 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7744 1.5204 0.4787 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1815 1.6898 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9351 1.8809 1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1897 1.8363 2.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2377 2.0831 1.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4072 -2.2191 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8881 -1.0414 3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 -1.9097 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3748 0.6275 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9366 -1.2255 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5643 -1.4452 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4404 0.0504 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8322 0.1849 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5846 -0.8648 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0303 2.1430 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5952 0.1626 -1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 2.5660 -3.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0335 1.8393 -2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3711 -0.2243 -3.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9917 -1.0256 -4.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 -1.1142 -5.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3280 0.2755 -5.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4002 2.3838 -8.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2136 4.0393 -5.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9160 5.9384 -9.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5972 6.0922 -6.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7367 7.1558 -4.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6546 8.0296 -5.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8736 5.9093 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1005 7.6363 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1964 4.6910 -4.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4578 1.7802 -5.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3885 2.3229 -3.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9806 1.2904 -3.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7541 3.0587 -3.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6638 1.2886 -6.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1868 -1.3112 -6.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9964 -2.4773 -6.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1713 -1.5502 -7.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1198 -4.1155 -7.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8448 -2.5465 -4.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6677 -5.0393 -3.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1643 -3.9182 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3791 -4.5915 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0962 -2.7823 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1987 -2.8166 -3.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4136 -3.1771 -3.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9713 -2.0432 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3224 -3.7739 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1427 -5.0212 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6686 -2.7088 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1015 -3.5598 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8607 -2.2127 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2996 -1.1891 4.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0004 -3.0276 5.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0152 -3.5831 3.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5390 -4.0559 4.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2014 -2.3625 5.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3161 1.7223 8.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3479 -1.9181 9.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1367 -3.4307 10.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4206 -3.6810 8.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9199 -5.3094 8.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5015 -2.2217 6.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0658 -2.9759 5.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2397 -1.8701 7.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5948 -1.3461 5.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8032 -2.6296 5.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0594 -4.8889 6.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5374 -7.4175 6.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6598 -8.3749 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2642 -9.4873 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6024 -7.8479 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2050 -10.4969 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6488 -9.1687 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0043 -6.1812 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6405 -3.6889 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8551 -3.9642 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3758 -3.8127 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5498 -0.8670 2.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6609 -1.1479 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8590 -1.9302 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4018 0.9959 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5804 0.0156 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4922 1.5320 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1083 -0.2770 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1686 2.5381 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4398 0.9451 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4048 2.0704 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7589 2.6331 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9832 4.5344 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1459 5.3598 5.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1250 4.8509 6.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2406 3.4879 6.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3776 2.5632 6.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4151 7.5485 3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4809 6.1855 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1198 6.1278 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8216 4.6256 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1779 4.1215 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1406 3.5069 2.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1110 3.6897 4.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4049 5.3033 5.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4937 2.3708 -6.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1665 4.5549 -6.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5263 5.2526 -6.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0226 4.4258 -8.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7625 2.4791 -4.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4610 1.5243 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5281 0.7967 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2864 2.6555 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7613 2.4974 2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 2 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
27 29 2 0
25 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
38 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 2 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
55 57 2 0
53 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
61 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 2 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
71 74 1 0
74 75 1 0
75 76 2 0
75 77 1 0
77 78 1 0
77 79 1 0
79 80 1 0
80 81 2 0
80 82 1 0
82 83 2 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
88 90 2 0
86 91 1 0
91 92 1 0
92 93 2 0
92 94 1 0
94 95 1 0
95 96 1 0
96 97 2 0
96 98 1 0
98 99 1 0
99100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 2 0
103105 1 0
105106 1 0
106107 1 0
105108 1 0
108109 1 0
109110 2 0
110111 1 0
111112 1 0
112113 1 0
111114 1 0
114115 2 0
114116 1 0
116117 1 0
117118 1 0
118119 1 0
119120 1 0
120121 1 0
120122 2 0
85123 2 0
70124 2 0
52125 2 0
24126 2 0
17127 1 0
127128 1 0
127129 1 0
5130 1 0
130131 2 0
130132 1 0
132133 1 0
133134 1 0
134135 2 0
134136 1 0
126 21 1 0
125 49 1 0
124 67 1 0
123 82 1 0
102 98 1 0
117109 1 0
1137 1 0
1138 1 0
1139 1 0
2140 1 1
3141 1 0
3142 1 0
3143 1 0
4144 1 0
4145 1 0
5146 1 1
6147 1 0
9148 1 0
9149 1 0
10150 1 0
13151 1 0
13152 1 0
14153 1 0
17154 1 6
18155 1 0
22156 1 0
25157 1 6
26158 1 0
26159 1 0
28160 1 0
28161 1 0
30162 1 0
33163 1 6
34164 1 0
34165 1 0
34166 1 0
35167 1 0
38168 1 6
39169 1 0
39170 1 0
40171 1 0
41172 1 0
44173 1 6
45174 1 0
45175 1 0
45176 1 0
46177 1 0
50178 1 0
53179 1 6
54180 1 0
54181 1 0
56182 1 0
56183 1 0
58184 1 0
61185 1 6
62186 1 0
62187 1 0
63188 1 0
64189 1 0
68190 1 0
71191 1 1
72192 1 0
72193 1 0
73194 1 0
74195 1 0
77196 1 6
78197 1 0
78198 1 0
78199 1 0
79200 1 0
83201 1 0
86202 1 6
87203 1 0
87204 1 0
89205 1 0
89206 1 0
91207 1 0
94208 1 0
94209 1 0
95210 1 0
98211 1 1
99212 1 0
99213 1 0
100214 1 0
100215 1 0
101216 1 0
101217 1 0
105218 1 6
106219 1 0
106220 1 0
107221 1 0
108222 1 0
111223 1 1
112224 1 0
112225 1 0
113226 1 0
116227 1 0
117228 1 6
118229 1 0
118230 1 0
119231 1 0
119232 1 0
121233 1 0
121234 1 0
127235 1 1
128236 1 0
128237 1 0
128238 1 0
129239 1 0
132240 1 0
133241 1 0
133242 1 0
136243 1 0
M END
3D SDF for NP0016931 (Klebsazolicin)
Mrv1652307042107233D
243248 0 0 0 0 999 V2000
0.7235 -1.4454 2.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8002 -0.2325 1.1429 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0441 -0.7043 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1993 -0.0126 0.7170 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3701 1.2102 -0.1895 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6193 1.0436 -1.3686 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8445 2.1595 -1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9410 3.2752 -1.3289 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0101 1.9212 -3.0525 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2400 0.4901 -3.5446 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4927 0.4816 -4.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1292 1.7197 -4.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3359 -0.4714 -4.8494 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3877 0.4696 -5.5114 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7836 1.4124 -6.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4883 1.3202 -6.4712 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3713 2.6057 -7.0333 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3036 3.6385 -6.8563 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5125 4.0481 -7.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7620 3.5271 -9.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4056 4.9975 -7.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2050 5.8660 -9.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2438 6.5763 -8.5651 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5625 5.8333 -7.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7459 5.9388 -6.1889 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6792 7.0784 -5.2670 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8655 7.1301 -4.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9337 6.8830 -3.0373 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9883 7.4574 -4.9513 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0217 4.6549 -5.5853 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1176 3.4083 -6.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9280 3.4592 -7.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3925 2.1577 -5.5752 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3776 2.2559 -4.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5053 1.0367 -5.9842 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8646 -0.2511 -5.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9292 -0.4587 -4.9201 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1353 -1.5211 -5.9443 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9955 -2.2754 -6.9966 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4298 -3.4248 -7.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0381 -2.4040 -4.8098 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8236 -3.1036 -4.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1759 -3.0020 -5.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 -3.9738 -3.3914 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6736 -3.7772 -2.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7165 -3.7026 -2.8313 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4149 -4.5355 -1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0088 -5.6125 -1.4359 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7451 -4.0732 -1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5859 -3.3528 -2.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6031 -2.9394 -1.5062 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4516 -3.3502 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4699 -2.9921 0.7898 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5215 -4.0734 0.8110 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2658 -4.2417 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4484 -3.4374 -0.6182 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9538 -5.0121 -1.3717 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0625 -2.5726 2.0487 N 0 0 2 0 0 0 0 0 0 0 0 0
4.6169 -2.1587 3.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4288 -1.8891 3.5705 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5994 -1.9404 4.4103 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3622 -3.2093 4.7171 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4679 -4.2713 4.9855 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8244 -1.5597 5.5367 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7058 -0.3803 6.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3916 0.6414 5.9341 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7326 -0.2665 7.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6794 0.8101 8.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3382 0.3960 9.2535 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 -1.1481 8.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9437 -2.1759 8.9211 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6842 -3.4993 9.1898 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6996 -4.4761 9.3103 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1957 -2.4239 7.7156 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1545 -3.0399 7.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5180 -3.3250 8.9288 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8136 -3.1997 6.5087 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9426 -2.1846 6.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3994 -4.5026 6.2255 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0461 -5.1476 5.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1717 -4.4584 4.3268 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5038 -6.4048 4.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2551 -7.3411 5.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6334 -8.4349 3.7851 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8258 -7.6491 2.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7311 -7.8785 1.0093 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4468 -8.5337 0.7945 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1701 -8.8421 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0249 -9.5520 -1.0413 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9719 -8.4808 -1.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7098 -6.4604 0.5642 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6777 -5.5567 1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5949 -6.0163 1.7978 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6351 -4.1143 0.7202 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6530 -3.3001 1.4012 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5959 -1.8963 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6184 -1.5031 0.4669 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4707 -0.8946 1.8139 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8236 -1.0363 1.1774 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0030 0.1868 0.2988 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5352 0.5435 0.0374 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0085 0.4496 1.3767 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1665 1.3775 2.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9836 1.2309 3.2933 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5211 2.4791 1.3483 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2011 1.9595 0.7232 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0104 2.7359 -0.4492 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4238 3.7637 1.7897 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7610 4.4529 2.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8833 4.1915 4.1034 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2573 4.8924 5.1747 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5105 4.1118 6.2026 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5316 3.3437 5.6748 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5453 6.1090 4.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9007 6.7451 5.6079 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5836 6.5403 3.4201 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8855 5.5701 2.3601 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6429 5.1662 1.6754 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4493 4.4551 2.4095 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1829 5.3108 3.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9399 4.7240 4.4017 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1578 6.5432 3.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3026 -6.5990 3.1493 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8810 -1.1848 7.6046 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3062 -4.0512 -0.2169 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5029 4.9997 -6.9669 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6674 3.0779 -6.4925 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1079 4.4172 -7.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6109 3.3073 -5.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8205 1.3283 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0897 1.2423 -1.7584 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7744 1.5204 0.4787 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1815 1.6898 0.1896 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9351 1.8809 1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1897 1.8363 2.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2377 2.0831 1.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4072 -2.2191 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8881 -1.0414 3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 -1.9097 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3748 0.6275 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9366 -1.2255 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5643 -1.4452 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4404 0.0504 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8322 0.1849 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5846 -0.8648 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0303 2.1430 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5952 0.1626 -1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 2.5660 -3.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0335 1.8393 -2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3711 -0.2243 -3.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9917 -1.0256 -4.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 -1.1142 -5.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3280 0.2755 -5.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4002 2.3838 -8.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2136 4.0393 -5.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9160 5.9384 -9.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5972 6.0922 -6.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7367 7.1558 -4.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6546 8.0296 -5.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8736 5.9093 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1005 7.6363 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1964 4.6910 -4.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4578 1.7802 -5.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3885 2.3229 -3.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9806 1.2904 -3.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7541 3.0587 -3.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6638 1.2886 -6.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1868 -1.3112 -6.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9964 -2.4773 -6.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1713 -1.5502 -7.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1198 -4.1155 -7.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8448 -2.5465 -4.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6677 -5.0393 -3.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1643 -3.9182 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3791 -4.5915 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0962 -2.7823 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1987 -2.8166 -3.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4136 -3.1771 -3.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9713 -2.0432 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3224 -3.7739 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1427 -5.0212 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6686 -2.7088 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1015 -3.5598 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8607 -2.2127 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2996 -1.1891 4.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0004 -3.0276 5.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0152 -3.5831 3.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5390 -4.0559 4.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2014 -2.3625 5.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3161 1.7223 8.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3479 -1.9181 9.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1367 -3.4307 10.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4206 -3.6810 8.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9199 -5.3094 8.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5015 -2.2217 6.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0658 -2.9759 5.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2397 -1.8701 7.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5948 -1.3461 5.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8032 -2.6296 5.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0594 -4.8889 6.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5374 -7.4175 6.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6598 -8.3749 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2642 -9.4873 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6024 -7.8479 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2050 -10.4969 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6488 -9.1687 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0043 -6.1812 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6405 -3.6889 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8551 -3.9642 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3758 -3.8127 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5498 -0.8670 2.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6609 -1.1479 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8590 -1.9302 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4018 0.9959 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5804 0.0156 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4922 1.5320 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1083 -0.2770 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1686 2.5381 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4398 0.9451 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4048 2.0704 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7589 2.6331 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9832 4.5344 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1459 5.3598 5.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1250 4.8509 6.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2406 3.4879 6.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3776 2.5632 6.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4151 7.5485 3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4809 6.1855 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1198 6.1278 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8216 4.6256 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1779 4.1215 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1406 3.5069 2.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1110 3.6897 4.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4049 5.3033 5.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4937 2.3708 -6.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1665 4.5549 -6.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5263 5.2526 -6.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0226 4.4258 -8.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7625 2.4791 -4.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4610 1.5243 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5281 0.7967 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2864 2.6555 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7613 2.4974 2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
25 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
38 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 2 0 0 0 0
53 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
61 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
71 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 2 0 0 0 0
86 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
92 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
96 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
103105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
105108 1 0 0 0 0
108109 1 0 0 0 0
109110 2 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
111114 1 0 0 0 0
114115 2 0 0 0 0
114116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
120122 2 0 0 0 0
85123 2 0 0 0 0
70124 2 0 0 0 0
52125 2 0 0 0 0
24126 2 0 0 0 0
17127 1 0 0 0 0
127128 1 0 0 0 0
127129 1 0 0 0 0
5130 1 0 0 0 0
130131 2 0 0 0 0
130132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
134135 2 0 0 0 0
134136 1 0 0 0 0
126 21 1 0 0 0 0
125 49 1 0 0 0 0
124 67 1 0 0 0 0
123 82 1 0 0 0 0
102 98 1 0 0 0 0
117109 1 0 0 0 0
1137 1 0 0 0 0
1138 1 0 0 0 0
1139 1 0 0 0 0
2140 1 1 0 0 0
3141 1 0 0 0 0
3142 1 0 0 0 0
3143 1 0 0 0 0
4144 1 0 0 0 0
4145 1 0 0 0 0
5146 1 1 0 0 0
6147 1 0 0 0 0
9148 1 0 0 0 0
9149 1 0 0 0 0
10150 1 0 0 0 0
13151 1 0 0 0 0
13152 1 0 0 0 0
14153 1 0 0 0 0
17154 1 6 0 0 0
18155 1 0 0 0 0
22156 1 0 0 0 0
25157 1 6 0 0 0
26158 1 0 0 0 0
26159 1 0 0 0 0
28160 1 0 0 0 0
28161 1 0 0 0 0
30162 1 0 0 0 0
33163 1 6 0 0 0
34164 1 0 0 0 0
34165 1 0 0 0 0
34166 1 0 0 0 0
35167 1 0 0 0 0
38168 1 6 0 0 0
39169 1 0 0 0 0
39170 1 0 0 0 0
40171 1 0 0 0 0
41172 1 0 0 0 0
44173 1 6 0 0 0
45174 1 0 0 0 0
45175 1 0 0 0 0
45176 1 0 0 0 0
46177 1 0 0 0 0
50178 1 0 0 0 0
53179 1 6 0 0 0
54180 1 0 0 0 0
54181 1 0 0 0 0
56182 1 0 0 0 0
56183 1 0 0 0 0
58184 1 0 0 0 0
61185 1 6 0 0 0
62186 1 0 0 0 0
62187 1 0 0 0 0
63188 1 0 0 0 0
64189 1 0 0 0 0
68190 1 0 0 0 0
71191 1 1 0 0 0
72192 1 0 0 0 0
72193 1 0 0 0 0
73194 1 0 0 0 0
74195 1 0 0 0 0
77196 1 6 0 0 0
78197 1 0 0 0 0
78198 1 0 0 0 0
78199 1 0 0 0 0
79200 1 0 0 0 0
83201 1 0 0 0 0
86202 1 6 0 0 0
87203 1 0 0 0 0
87204 1 0 0 0 0
89205 1 0 0 0 0
89206 1 0 0 0 0
91207 1 0 0 0 0
94208 1 0 0 0 0
94209 1 0 0 0 0
95210 1 0 0 0 0
98211 1 1 0 0 0
99212 1 0 0 0 0
99213 1 0 0 0 0
100214 1 0 0 0 0
100215 1 0 0 0 0
101216 1 0 0 0 0
101217 1 0 0 0 0
105218 1 6 0 0 0
106219 1 0 0 0 0
106220 1 0 0 0 0
107221 1 0 0 0 0
108222 1 0 0 0 0
111223 1 1 0 0 0
112224 1 0 0 0 0
112225 1 0 0 0 0
113226 1 0 0 0 0
116227 1 0 0 0 0
117228 1 6 0 0 0
118229 1 0 0 0 0
118230 1 0 0 0 0
119231 1 0 0 0 0
119232 1 0 0 0 0
121233 1 0 0 0 0
121234 1 0 0 0 0
127235 1 1 0 0 0
128236 1 0 0 0 0
128237 1 0 0 0 0
128238 1 0 0 0 0
129239 1 0 0 0 0
132240 1 0 0 0 0
133241 1 0 0 0 0
133242 1 0 0 0 0
136243 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016931
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C([H])SC(=N1)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C([H])OC(=N1)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C([H])SC(=N1)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C([H])SC(=N1)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])C2=N[C@]([H])(C(=O)N([H])[C@@]2([H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C76H107N27O30S3/c1-29(2)12-35(62(122)84-19-56(117)118)88-54(115)17-81-53(114)16-83-71(131)57(33(6)109)102-69(129)47-28-135-74(100-47)38(15-52(80)113)94-59(119)30(3)85-63(123)40(21-105)95-60(120)31(4)86-66(126)44-25-133-72(98-44)36(13-50(78)111)93-65(125)41(22-106)96-68(128)46-27-136-75(101-46)42(23-107)97-61(121)32(5)87-67(127)45-26-134-73(99-45)37(14-51(79)112)89-55(116)18-82-70(130)48-8-7-11-103(48)76(132)43(24-108)91-58-34(9-10-49(77)110)92-64(124)39(20-104)90-58/h25-43,48,57,104-109H,7-24H2,1-6H3,(H2,77,110)(H2,78,111)(H2,79,112)(H2,80,113)(H,81,114)(H,82,130)(H,83,131)(H,84,122)(H,85,123)(H,86,126)(H,87,127)(H,88,115)(H,89,116)(H,90,91)(H,92,124)(H,93,125)(H,94,119)(H,95,120)(H,96,128)(H,97,121)(H,102,129)(H,117,118)/t30-,31-,32-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,48-,57-/m0/s1
> <INCHI_KEY>
RSVIJELKMXTPMI-CKSXXEILSA-N
> <FORMULA>
C76H107N27O30S3
> <MOLECULAR_WEIGHT>
1975.03
> <EXACT_MASS>
1973.683928675
> <JCHEM_ACCEPTOR_COUNT>
35
> <JCHEM_ATOM_COUNT>
243
> <JCHEM_AVERAGE_POLARIZABILITY>
190.17642178944465
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
28
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2S)-2-(2-{2-[(2S,3R)-2-({2-[(1S)-2-carbamoyl-1-[(2S)-2-[(2S)-2-[(2S)-2-({2-[(1S)-2-carbamoyl-1-[(2S)-2-({2-[(1S)-1-[(2S)-2-({2-[(1S)-2-carbamoyl-1-(2-{[(2S)-1-[(2S)-2-{[(3S,6S)-3-(2-carbamoylethyl)-6-(hydroxymethyl)-5-oxo-3,4,5,6-tetrahydropyrazin-2-yl]amino}-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}acetamido)ethyl]-1,3-thiazol-4-yl}formamido)propanamido]-2-hydroxyethyl]-1,3-thiazol-4-yl}formamido)-3-hydroxypropanamido]ethyl]-1,3-oxazol-4-yl}formamido)propanamido]-3-hydroxypropanamido]propanamido]ethyl]-1,3-thiazol-4-yl}formamido)-3-hydroxybutanamido]acetamido}acetamido)-4-methylpentanamido]acetic acid
> <JCHEM_LOGP>
-19.076239998430733
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.48403380341495
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6201831994181384
> <JCHEM_PKA_STRONGEST_BASIC>
4.5872638451910905
> <JCHEM_POLAR_SURFACE_AREA>
906.0400000000001
> <JCHEM_REFRACTIVITY>
457.43040000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
54
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2-(2-{2-[(2S,3R)-2-({2-[(1S)-2-carbamoyl-1-[(2S)-2-[(2S)-2-[(2S)-2-({2-[(1S)-2-carbamoyl-1-[(2S)-2-({2-[(1S)-1-[(2S)-2-({2-[(1S)-2-carbamoyl-1-(2-{[(2S)-1-[(2S)-2-{[(3S,6S)-3-(2-carbamoylethyl)-6-(hydroxymethyl)-5-oxo-4,6-dihydro-3H-pyrazin-2-yl]amino}-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}acetamido)ethyl]-1,3-thiazol-4-yl}formamido)propanamido]-2-hydroxyethyl]-1,3-thiazol-4-yl}formamido)-3-hydroxypropanamido]ethyl]-1,3-oxazol-4-yl}formamido)propanamido]-3-hydroxypropanamido]propanamido]ethyl]-1,3-thiazol-4-yl}formamido)-3-hydroxybutanamido]acetamido}acetamido)-4-methylpentanamido]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016931 (Klebsazolicin)
RDKit 3D
243248 0 0 0 0 0 0 0 0999 V2000
0.7235 -1.4454 2.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8002 -0.2325 1.1429 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0441 -0.7043 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1993 -0.0126 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3701 1.2102 -0.1895 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6193 1.0436 -1.3686 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8445 2.1595 -1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9410 3.2752 -1.3289 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0101 1.9212 -3.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 0.4901 -3.5446 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4927 0.4816 -4.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1292 1.7197 -4.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3359 -0.4714 -4.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3877 0.4696 -5.5114 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7836 1.4124 -6.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4883 1.3202 -6.4712 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3713 2.6057 -7.0333 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3036 3.6385 -6.8563 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5125 4.0481 -7.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7620 3.5271 -9.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4056 4.9975 -7.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2050 5.8660 -9.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2438 6.5763 -8.5651 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5625 5.8333 -7.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7459 5.9388 -6.1889 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6792 7.0784 -5.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8655 7.1301 -4.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9337 6.8830 -3.0373 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9883 7.4574 -4.9513 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0217 4.6549 -5.5853 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1176 3.4083 -6.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9280 3.4592 -7.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3925 2.1577 -5.5752 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3776 2.2559 -4.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5053 1.0367 -5.9842 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8646 -0.2511 -5.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9292 -0.4587 -4.9201 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1353 -1.5211 -5.9443 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9955 -2.2754 -6.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4298 -3.4248 -7.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0381 -2.4040 -4.8098 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8236 -3.1036 -4.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1759 -3.0020 -5.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 -3.9738 -3.3914 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6736 -3.7772 -2.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7165 -3.7026 -2.8313 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4149 -4.5355 -1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0088 -5.6125 -1.4359 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7451 -4.0732 -1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5859 -3.3528 -2.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6031 -2.9394 -1.5062 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4516 -3.3502 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4699 -2.9921 0.7898 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5215 -4.0734 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2658 -4.2417 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4484 -3.4374 -0.6182 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9538 -5.0121 -1.3717 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0625 -2.5726 2.0487 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6169 -2.1587 3.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4288 -1.8891 3.5705 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5994 -1.9404 4.4103 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3622 -3.2093 4.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4679 -4.2713 4.9855 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8244 -1.5597 5.5367 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7058 -0.3803 6.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3916 0.6414 5.9341 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7326 -0.2665 7.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6794 0.8101 8.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3382 0.3960 9.2535 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 -1.1481 8.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9437 -2.1759 8.9211 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6842 -3.4993 9.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6996 -4.4761 9.3103 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1957 -2.4239 7.7156 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1545 -3.0399 7.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5180 -3.3250 8.9288 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8136 -3.1997 6.5087 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9426 -2.1846 6.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3994 -4.5026 6.2255 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0461 -5.1476 5.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1717 -4.4584 4.3268 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5038 -6.4048 4.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2551 -7.3411 5.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6334 -8.4349 3.7851 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8258 -7.6491 2.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7311 -7.8785 1.0093 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4468 -8.5337 0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1701 -8.8421 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0249 -9.5520 -1.0413 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9719 -8.4808 -1.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7098 -6.4604 0.5642 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6777 -5.5567 1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5949 -6.0163 1.7978 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6351 -4.1143 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6530 -3.3001 1.4012 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5959 -1.8963 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6184 -1.5031 0.4669 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4707 -0.8946 1.8139 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8236 -1.0363 1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0030 0.1868 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5352 0.5435 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0085 0.4496 1.3767 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1665 1.3775 2.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9836 1.2309 3.2933 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5211 2.4791 1.3483 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2011 1.9595 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0104 2.7359 -0.4492 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4238 3.7637 1.7897 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7610 4.4529 2.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8833 4.1915 4.1034 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2573 4.8924 5.1747 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5105 4.1118 6.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5316 3.3437 5.6748 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5453 6.1090 4.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9007 6.7451 5.6079 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5836 6.5403 3.4201 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8855 5.5701 2.3601 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6429 5.1662 1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4493 4.4551 2.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1829 5.3108 3.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9399 4.7240 4.4017 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1578 6.5432 3.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3026 -6.5990 3.1493 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8810 -1.1848 7.6046 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3062 -4.0512 -0.2169 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5029 4.9997 -6.9669 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6674 3.0779 -6.4925 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1079 4.4172 -7.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6109 3.3073 -5.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8205 1.3283 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0897 1.2423 -1.7584 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7744 1.5204 0.4787 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1815 1.6898 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9351 1.8809 1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1897 1.8363 2.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2377 2.0831 1.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4072 -2.2191 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8881 -1.0414 3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 -1.9097 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3748 0.6275 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9366 -1.2255 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5643 -1.4452 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4404 0.0504 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8322 0.1849 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5846 -0.8648 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0303 2.1430 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5952 0.1626 -1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 2.5660 -3.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0335 1.8393 -2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3711 -0.2243 -3.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9917 -1.0256 -4.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 -1.1142 -5.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3280 0.2755 -5.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4002 2.3838 -8.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2136 4.0393 -5.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9160 5.9384 -9.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5972 6.0922 -6.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7367 7.1558 -4.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6546 8.0296 -5.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8736 5.9093 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1005 7.6363 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1964 4.6910 -4.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4578 1.7802 -5.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3885 2.3229 -3.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9806 1.2904 -3.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7541 3.0587 -3.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6638 1.2886 -6.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1868 -1.3112 -6.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9964 -2.4773 -6.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1713 -1.5502 -7.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1198 -4.1155 -7.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8448 -2.5465 -4.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6677 -5.0393 -3.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1643 -3.9182 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3791 -4.5915 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0962 -2.7823 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1987 -2.8166 -3.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4136 -3.1771 -3.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9713 -2.0432 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3224 -3.7739 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1427 -5.0212 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6686 -2.7088 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1015 -3.5598 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8607 -2.2127 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2996 -1.1891 4.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0004 -3.0276 5.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0152 -3.5831 3.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5390 -4.0559 4.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2014 -2.3625 5.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3161 1.7223 8.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3479 -1.9181 9.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1367 -3.4307 10.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4206 -3.6810 8.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9199 -5.3094 8.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5015 -2.2217 6.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0658 -2.9759 5.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2397 -1.8701 7.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5948 -1.3461 5.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8032 -2.6296 5.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0594 -4.8889 6.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5374 -7.4175 6.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6598 -8.3749 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2642 -9.4873 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6024 -7.8479 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2050 -10.4969 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6488 -9.1687 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0043 -6.1812 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6405 -3.6889 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8551 -3.9642 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3758 -3.8127 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5498 -0.8670 2.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6609 -1.1479 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8590 -1.9302 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4018 0.9959 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5804 0.0156 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4922 1.5320 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1083 -0.2770 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1686 2.5381 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4398 0.9451 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4048 2.0704 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7589 2.6331 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9832 4.5344 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1459 5.3598 5.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1250 4.8509 6.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2406 3.4879 6.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3776 2.5632 6.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4151 7.5485 3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4809 6.1855 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1198 6.1278 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8216 4.6256 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1779 4.1215 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1406 3.5069 2.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1110 3.6897 4.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4049 5.3033 5.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4937 2.3708 -6.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1665 4.5549 -6.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5263 5.2526 -6.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0226 4.4258 -8.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7625 2.4791 -4.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4610 1.5243 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5281 0.7967 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2864 2.6555 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7613 2.4974 2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 2 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
27 29 2 0
25 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
38 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 2 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
55 57 2 0
53 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
61 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 2 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
71 74 1 0
74 75 1 0
75 76 2 0
75 77 1 0
77 78 1 0
77 79 1 0
79 80 1 0
80 81 2 0
80 82 1 0
82 83 2 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
88 90 2 0
86 91 1 0
91 92 1 0
92 93 2 0
92 94 1 0
94 95 1 0
95 96 1 0
96 97 2 0
96 98 1 0
98 99 1 0
99100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 2 0
103105 1 0
105106 1 0
106107 1 0
105108 1 0
108109 1 0
109110 2 0
110111 1 0
111112 1 0
112113 1 0
111114 1 0
114115 2 0
114116 1 0
116117 1 0
117118 1 0
118119 1 0
119120 1 0
120121 1 0
120122 2 0
85123 2 0
70124 2 0
52125 2 0
24126 2 0
17127 1 0
127128 1 0
127129 1 0
5130 1 0
130131 2 0
130132 1 0
132133 1 0
133134 1 0
134135 2 0
134136 1 0
126 21 1 0
125 49 1 0
124 67 1 0
123 82 1 0
102 98 1 0
117109 1 0
1137 1 0
1138 1 0
1139 1 0
2140 1 1
3141 1 0
3142 1 0
3143 1 0
4144 1 0
4145 1 0
5146 1 1
6147 1 0
9148 1 0
9149 1 0
10150 1 0
13151 1 0
13152 1 0
14153 1 0
17154 1 6
18155 1 0
22156 1 0
25157 1 6
26158 1 0
26159 1 0
28160 1 0
28161 1 0
30162 1 0
33163 1 6
34164 1 0
34165 1 0
34166 1 0
35167 1 0
38168 1 6
39169 1 0
39170 1 0
40171 1 0
41172 1 0
44173 1 6
45174 1 0
45175 1 0
45176 1 0
46177 1 0
50178 1 0
53179 1 6
54180 1 0
54181 1 0
56182 1 0
56183 1 0
58184 1 0
61185 1 6
62186 1 0
62187 1 0
63188 1 0
64189 1 0
68190 1 0
71191 1 1
72192 1 0
72193 1 0
73194 1 0
74195 1 0
77196 1 6
78197 1 0
78198 1 0
78199 1 0
79200 1 0
83201 1 0
86202 1 6
87203 1 0
87204 1 0
89205 1 0
89206 1 0
91207 1 0
94208 1 0
94209 1 0
95210 1 0
98211 1 1
99212 1 0
99213 1 0
100214 1 0
100215 1 0
101216 1 0
101217 1 0
105218 1 6
106219 1 0
106220 1 0
107221 1 0
108222 1 0
111223 1 1
112224 1 0
112225 1 0
113226 1 0
116227 1 0
117228 1 6
118229 1 0
118230 1 0
119231 1 0
119232 1 0
121233 1 0
121234 1 0
127235 1 1
128236 1 0
128237 1 0
128238 1 0
129239 1 0
132240 1 0
133241 1 0
133242 1 0
136243 1 0
M END
PDB for NP0016931 (Klebsazolicin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 0.724 -1.445 2.087 0.00 0.00 C+0 HETATM 2 C UNK 0 0.800 -0.233 1.143 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.044 -0.704 -0.051 0.00 0.00 C+0 HETATM 4 C UNK 0 2.199 -0.013 0.717 0.00 0.00 C+0 HETATM 5 C UNK 0 2.370 1.210 -0.190 0.00 0.00 C+0 HETATM 6 N UNK 0 1.619 1.044 -1.369 0.00 0.00 N+0 HETATM 7 C UNK 0 0.845 2.159 -1.905 0.00 0.00 C+0 HETATM 8 O UNK 0 0.941 3.275 -1.329 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.010 1.921 -3.053 0.00 0.00 C+0 HETATM 10 N UNK 0 0.240 0.490 -3.545 0.00 0.00 N+0 HETATM 11 C UNK 0 1.493 0.482 -4.175 0.00 0.00 C+0 HETATM 12 O UNK 0 2.129 1.720 -4.175 0.00 0.00 O+0 HETATM 13 C UNK 0 2.336 -0.471 -4.849 0.00 0.00 C+0 HETATM 14 N UNK 0 3.388 0.470 -5.511 0.00 0.00 N+0 HETATM 15 C UNK 0 2.784 1.412 -6.308 0.00 0.00 C+0 HETATM 16 O UNK 0 1.488 1.320 -6.471 0.00 0.00 O+0 HETATM 17 C UNK 0 3.371 2.606 -7.033 0.00 0.00 C+0 HETATM 18 N UNK 0 2.304 3.639 -6.856 0.00 0.00 N+0 HETATM 19 C UNK 0 1.513 4.048 -7.905 0.00 0.00 C+0 HETATM 20 O UNK 0 1.762 3.527 -9.091 0.00 0.00 O+0 HETATM 21 C UNK 0 0.406 4.997 -7.911 0.00 0.00 C+0 HETATM 22 C UNK 0 0.205 5.866 -9.007 0.00 0.00 C+0 HETATM 23 S UNK 0 -1.244 6.576 -8.565 0.00 0.00 S+0 HETATM 24 C UNK 0 -1.563 5.833 -7.124 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.746 5.939 -6.189 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.679 7.078 -5.267 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.865 7.130 -4.382 0.00 0.00 C+0 HETATM 28 N UNK 0 -3.934 6.883 -3.037 0.00 0.00 N+0 HETATM 29 O UNK 0 -4.988 7.457 -4.951 0.00 0.00 O+0 HETATM 30 N UNK 0 -3.022 4.655 -5.585 0.00 0.00 N+0 HETATM 31 C UNK 0 -3.118 3.408 -6.242 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.928 3.459 -7.498 0.00 0.00 O+0 HETATM 33 C UNK 0 -3.393 2.158 -5.575 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.378 2.256 -4.096 0.00 0.00 C+0 HETATM 35 N UNK 0 -2.505 1.037 -5.984 0.00 0.00 N+0 HETATM 36 C UNK 0 -2.865 -0.251 -5.620 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.929 -0.459 -4.920 0.00 0.00 O+0 HETATM 38 C UNK 0 -2.135 -1.521 -5.944 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.995 -2.275 -6.997 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.430 -3.425 -7.413 0.00 0.00 O+0 HETATM 41 N UNK 0 -2.038 -2.404 -4.810 0.00 0.00 N+0 HETATM 42 C UNK 0 -0.824 -3.104 -4.565 0.00 0.00 C+0 HETATM 43 O UNK 0 0.176 -3.002 -5.374 0.00 0.00 O+0 HETATM 44 C UNK 0 -0.561 -3.974 -3.391 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.674 -3.777 -2.339 0.00 0.00 C+0 HETATM 46 N UNK 0 0.717 -3.703 -2.831 0.00 0.00 N+0 HETATM 47 C UNK 0 1.415 -4.535 -1.905 0.00 0.00 C+0 HETATM 48 O UNK 0 1.009 -5.612 -1.436 0.00 0.00 O+0 HETATM 49 C UNK 0 2.745 -4.073 -1.406 0.00 0.00 C+0 HETATM 50 C UNK 0 3.586 -3.353 -2.239 0.00 0.00 C+0 HETATM 51 O UNK 0 4.603 -2.939 -1.506 0.00 0.00 O+0 HETATM 52 C UNK 0 4.452 -3.350 -0.255 0.00 0.00 C+0 HETATM 53 C UNK 0 5.470 -2.992 0.790 0.00 0.00 C+0 HETATM 54 C UNK 0 6.521 -4.073 0.811 0.00 0.00 C+0 HETATM 55 C UNK 0 7.266 -4.242 -0.453 0.00 0.00 C+0 HETATM 56 N UNK 0 8.448 -3.437 -0.618 0.00 0.00 N+0 HETATM 57 O UNK 0 6.954 -5.012 -1.372 0.00 0.00 O+0 HETATM 58 N UNK 0 5.063 -2.573 2.049 0.00 0.00 N+0 HETATM 59 C UNK 0 4.617 -2.159 3.250 0.00 0.00 C+0 HETATM 60 O UNK 0 3.429 -1.889 3.571 0.00 0.00 O+0 HETATM 61 C UNK 0 5.599 -1.940 4.410 0.00 0.00 C+0 HETATM 62 C UNK 0 6.362 -3.209 4.717 0.00 0.00 C+0 HETATM 63 O UNK 0 5.468 -4.271 4.986 0.00 0.00 O+0 HETATM 64 N UNK 0 4.824 -1.560 5.537 0.00 0.00 N+0 HETATM 65 C UNK 0 4.706 -0.380 6.240 0.00 0.00 C+0 HETATM 66 O UNK 0 5.392 0.641 5.934 0.00 0.00 O+0 HETATM 67 C UNK 0 3.733 -0.267 7.399 0.00 0.00 C+0 HETATM 68 C UNK 0 3.679 0.810 8.201 0.00 0.00 C+0 HETATM 69 S UNK 0 2.338 0.396 9.254 0.00 0.00 S+0 HETATM 70 C UNK 0 1.971 -1.148 8.538 0.00 0.00 C+0 HETATM 71 C UNK 0 0.944 -2.176 8.921 0.00 0.00 C+0 HETATM 72 C UNK 0 1.684 -3.499 9.190 0.00 0.00 C+0 HETATM 73 O UNK 0 0.700 -4.476 9.310 0.00 0.00 O+0 HETATM 74 N UNK 0 0.196 -2.424 7.716 0.00 0.00 N+0 HETATM 75 C UNK 0 -1.155 -3.040 7.826 0.00 0.00 C+0 HETATM 76 O UNK 0 -1.518 -3.325 8.929 0.00 0.00 O+0 HETATM 77 C UNK 0 -1.814 -3.200 6.509 0.00 0.00 C+0 HETATM 78 C UNK 0 -2.943 -2.185 6.461 0.00 0.00 C+0 HETATM 79 N UNK 0 -2.399 -4.503 6.226 0.00 0.00 N+0 HETATM 80 C UNK 0 -2.046 -5.148 5.023 0.00 0.00 C+0 HETATM 81 O UNK 0 -1.172 -4.458 4.327 0.00 0.00 O+0 HETATM 82 C UNK 0 -2.504 -6.405 4.457 0.00 0.00 C+0 HETATM 83 C UNK 0 -3.255 -7.341 5.090 0.00 0.00 C+0 HETATM 84 S UNK 0 -3.633 -8.435 3.785 0.00 0.00 S+0 HETATM 85 C UNK 0 -2.826 -7.649 2.555 0.00 0.00 C+0 HETATM 86 C UNK 0 -2.731 -7.878 1.009 0.00 0.00 C+0 HETATM 87 C UNK 0 -1.447 -8.534 0.795 0.00 0.00 C+0 HETATM 88 C UNK 0 -1.170 -8.842 -0.649 0.00 0.00 C+0 HETATM 89 N UNK 0 -0.025 -9.552 -1.041 0.00 0.00 N+0 HETATM 90 O UNK 0 -1.972 -8.481 -1.558 0.00 0.00 O+0 HETATM 91 N UNK 0 -2.710 -6.460 0.564 0.00 0.00 N+0 HETATM 92 C UNK 0 -3.678 -5.557 1.040 0.00 0.00 C+0 HETATM 93 O UNK 0 -4.595 -6.016 1.798 0.00 0.00 O+0 HETATM 94 C UNK 0 -3.635 -4.114 0.720 0.00 0.00 C+0 HETATM 95 N UNK 0 -4.653 -3.300 1.401 0.00 0.00 N+0 HETATM 96 C UNK 0 -4.596 -1.896 1.241 0.00 0.00 C+0 HETATM 97 O UNK 0 -3.618 -1.503 0.467 0.00 0.00 O+0 HETATM 98 C UNK 0 -5.471 -0.895 1.814 0.00 0.00 C+0 HETATM 99 C UNK 0 -6.824 -1.036 1.177 0.00 0.00 C+0 HETATM 100 C UNK 0 -7.003 0.187 0.299 0.00 0.00 C+0 HETATM 101 C UNK 0 -5.535 0.544 0.037 0.00 0.00 C+0 HETATM 102 N UNK 0 -5.008 0.450 1.377 0.00 0.00 N+0 HETATM 103 C UNK 0 -4.167 1.377 2.068 0.00 0.00 C+0 HETATM 104 O UNK 0 -3.984 1.231 3.293 0.00 0.00 O+0 HETATM 105 C UNK 0 -3.521 2.479 1.348 0.00 0.00 C+0 HETATM 106 C UNK 0 -2.201 1.960 0.723 0.00 0.00 C+0 HETATM 107 O UNK 0 -2.010 2.736 -0.449 0.00 0.00 O+0 HETATM 108 N UNK 0 -3.424 3.764 1.790 0.00 0.00 N+0 HETATM 109 C UNK 0 -2.761 4.453 2.871 0.00 0.00 C+0 HETATM 110 N UNK 0 -2.883 4.191 4.103 0.00 0.00 N+0 HETATM 111 C UNK 0 -2.257 4.892 5.175 0.00 0.00 C+0 HETATM 112 C UNK 0 -1.510 4.112 6.203 0.00 0.00 C+0 HETATM 113 O UNK 0 -0.532 3.344 5.675 0.00 0.00 O+0 HETATM 114 C UNK 0 -1.545 6.109 4.753 0.00 0.00 C+0 HETATM 115 O UNK 0 -0.901 6.745 5.608 0.00 0.00 O+0 HETATM 116 N UNK 0 -1.584 6.540 3.420 0.00 0.00 N+0 HETATM 117 C UNK 0 -1.886 5.570 2.360 0.00 0.00 C+0 HETATM 118 C UNK 0 -0.643 5.166 1.675 0.00 0.00 C+0 HETATM 119 C UNK 0 0.449 4.455 2.410 0.00 0.00 C+0 HETATM 120 C UNK 0 1.183 5.311 3.357 0.00 0.00 C+0 HETATM 121 N UNK 0 1.940 4.724 4.402 0.00 0.00 N+0 HETATM 122 O UNK 0 1.158 6.543 3.257 0.00 0.00 O+0 HETATM 123 N UNK 0 -2.303 -6.599 3.149 0.00 0.00 N+0 HETATM 124 N UNK 0 2.881 -1.185 7.605 0.00 0.00 N+0 HETATM 125 N UNK 0 3.306 -4.051 -0.217 0.00 0.00 N+0 HETATM 126 N UNK 0 -0.503 5.000 -6.967 0.00 0.00 N+0 HETATM 127 C UNK 0 4.667 3.078 -6.492 0.00 0.00 C+0 HETATM 128 C UNK 0 5.108 4.417 -7.098 0.00 0.00 C+0 HETATM 129 O UNK 0 4.611 3.307 -5.116 0.00 0.00 O+0 HETATM 130 C UNK 0 3.821 1.328 -0.520 0.00 0.00 C+0 HETATM 131 O UNK 0 4.090 1.242 -1.758 0.00 0.00 O+0 HETATM 132 N UNK 0 4.774 1.520 0.479 0.00 0.00 N+0 HETATM 133 C UNK 0 6.181 1.690 0.190 0.00 0.00 C+0 HETATM 134 C UNK 0 6.935 1.881 1.461 0.00 0.00 C+0 HETATM 135 O UNK 0 6.190 1.836 2.539 0.00 0.00 O+0 HETATM 136 O UNK 0 8.238 2.083 1.545 0.00 0.00 O+0 HETATM 137 H UNK 0 1.407 -2.219 1.785 0.00 0.00 H+0 HETATM 138 H UNK 0 0.888 -1.041 3.097 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.310 -1.910 2.058 0.00 0.00 H+0 HETATM 140 H UNK 0 0.375 0.628 1.658 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.937 -1.226 0.446 0.00 0.00 H+0 HETATM 142 H UNK 0 0.564 -1.445 -0.603 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.440 0.050 -0.674 0.00 0.00 H+0 HETATM 144 H UNK 0 2.832 0.185 1.597 0.00 0.00 H+0 HETATM 145 H UNK 0 2.585 -0.865 0.080 0.00 0.00 H+0 HETATM 146 H UNK 0 2.030 2.143 0.356 0.00 0.00 H+0 HETATM 147 H UNK 0 1.595 0.163 -1.871 0.00 0.00 H+0 HETATM 148 H UNK 0 0.201 2.566 -3.906 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.034 1.839 -2.704 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.371 -0.224 -3.439 0.00 0.00 H+0 HETATM 151 H UNK 0 2.992 -1.026 -4.104 0.00 0.00 H+0 HETATM 152 H UNK 0 1.920 -1.114 -5.553 0.00 0.00 H+0 HETATM 153 H UNK 0 4.328 0.276 -5.327 0.00 0.00 H+0 HETATM 154 H UNK 0 3.400 2.384 -8.087 0.00 0.00 H+0 HETATM 155 H UNK 0 2.214 4.039 -5.895 0.00 0.00 H+0 HETATM 156 H UNK 0 0.916 5.938 -9.841 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.597 6.092 -6.926 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.737 7.156 -4.683 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.655 8.030 -5.894 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.874 5.909 -2.625 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.101 7.636 -2.331 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.196 4.691 -4.574 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.458 1.780 -5.823 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.388 2.323 -3.661 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.981 1.290 -3.666 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.754 3.059 -3.686 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.664 1.289 -6.491 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.187 -1.311 -6.436 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.996 -2.477 -6.542 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.171 -1.550 -7.803 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.120 -4.115 -7.681 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.845 -2.547 -4.172 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.668 -5.039 -3.646 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.164 -3.918 -1.371 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.379 -4.591 -2.448 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.096 -2.782 -2.365 0.00 0.00 H+0 HETATM 177 H UNK 0 1.199 -2.817 -3.121 0.00 0.00 H+0 HETATM 178 H UNK 0 3.414 -3.177 -3.292 0.00 0.00 H+0 HETATM 179 H UNK 0 5.971 -2.043 0.319 0.00 0.00 H+0 HETATM 180 H UNK 0 7.322 -3.774 1.575 0.00 0.00 H+0 HETATM 181 H UNK 0 6.143 -5.021 1.226 0.00 0.00 H+0 HETATM 182 H UNK 0 8.669 -2.709 0.084 0.00 0.00 H+0 HETATM 183 H UNK 0 9.101 -3.560 -1.406 0.00 0.00 H+0 HETATM 184 H UNK 0 3.861 -2.213 1.498 0.00 0.00 H+0 HETATM 185 H UNK 0 6.300 -1.189 4.011 0.00 0.00 H+0 HETATM 186 H UNK 0 7.000 -3.028 5.594 0.00 0.00 H+0 HETATM 187 H UNK 0 7.015 -3.583 3.913 0.00 0.00 H+0 HETATM 188 H UNK 0 4.539 -4.056 4.855 0.00 0.00 H+0 HETATM 189 H UNK 0 4.201 -2.362 5.940 0.00 0.00 H+0 HETATM 190 H UNK 0 4.316 1.722 8.230 0.00 0.00 H+0 HETATM 191 H UNK 0 0.348 -1.918 9.767 0.00 0.00 H+0 HETATM 192 H UNK 0 2.137 -3.431 10.178 0.00 0.00 H+0 HETATM 193 H UNK 0 2.421 -3.681 8.413 0.00 0.00 H+0 HETATM 194 H UNK 0 0.920 -5.309 8.880 0.00 0.00 H+0 HETATM 195 H UNK 0 0.501 -2.222 6.772 0.00 0.00 H+0 HETATM 196 H UNK 0 -1.066 -2.976 5.673 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.240 -1.870 7.478 0.00 0.00 H+0 HETATM 198 H UNK 0 -2.595 -1.346 5.819 0.00 0.00 H+0 HETATM 199 H UNK 0 -3.803 -2.630 5.902 0.00 0.00 H+0 HETATM 200 H UNK 0 -3.059 -4.889 6.923 0.00 0.00 H+0 HETATM 201 H UNK 0 -3.537 -7.418 6.141 0.00 0.00 H+0 HETATM 202 H UNK 0 -3.660 -8.375 0.801 0.00 0.00 H+0 HETATM 203 H UNK 0 -1.264 -9.487 1.336 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.602 -7.848 1.155 0.00 0.00 H+0 HETATM 205 H UNK 0 0.205 -10.497 -0.619 0.00 0.00 H+0 HETATM 206 H UNK 0 0.649 -9.169 -1.718 0.00 0.00 H+0 HETATM 207 H UNK 0 -2.004 -6.181 -0.111 0.00 0.00 H+0 HETATM 208 H UNK 0 -2.640 -3.689 0.932 0.00 0.00 H+0 HETATM 209 H UNK 0 -3.855 -3.964 -0.368 0.00 0.00 H+0 HETATM 210 H UNK 0 -5.376 -3.813 1.944 0.00 0.00 H+0 HETATM 211 H UNK 0 -5.550 -0.867 2.912 0.00 0.00 H+0 HETATM 212 H UNK 0 -7.661 -1.148 1.892 0.00 0.00 H+0 HETATM 213 H UNK 0 -6.859 -1.930 0.508 0.00 0.00 H+0 HETATM 214 H UNK 0 -7.402 0.996 0.924 0.00 0.00 H+0 HETATM 215 H UNK 0 -7.580 0.016 -0.608 0.00 0.00 H+0 HETATM 216 H UNK 0 -5.492 1.532 -0.428 0.00 0.00 H+0 HETATM 217 H UNK 0 -5.108 -0.277 -0.553 0.00 0.00 H+0 HETATM 218 H UNK 0 -4.169 2.538 0.357 0.00 0.00 H+0 HETATM 219 H UNK 0 -2.440 0.945 0.373 0.00 0.00 H+0 HETATM 220 H UNK 0 -1.405 2.070 1.418 0.00 0.00 H+0 HETATM 221 H UNK 0 -2.759 2.633 -1.073 0.00 0.00 H+0 HETATM 222 H UNK 0 -3.983 4.534 1.212 0.00 0.00 H+0 HETATM 223 H UNK 0 -3.146 5.360 5.794 0.00 0.00 H+0 HETATM 224 H UNK 0 -1.125 4.851 6.974 0.00 0.00 H+0 HETATM 225 H UNK 0 -2.241 3.488 6.785 0.00 0.00 H+0 HETATM 226 H UNK 0 -0.378 2.563 6.259 0.00 0.00 H+0 HETATM 227 H UNK 0 -1.415 7.548 3.153 0.00 0.00 H+0 HETATM 228 H UNK 0 -2.481 6.186 1.606 0.00 0.00 H+0 HETATM 229 H UNK 0 -0.120 6.128 1.290 0.00 0.00 H+0 HETATM 230 H UNK 0 -0.822 4.626 0.727 0.00 0.00 H+0 HETATM 231 H UNK 0 1.178 4.122 1.618 0.00 0.00 H+0 HETATM 232 H UNK 0 0.141 3.507 2.893 0.00 0.00 H+0 HETATM 233 H UNK 0 2.111 3.690 4.495 0.00 0.00 H+0 HETATM 234 H UNK 0 2.405 5.303 5.166 0.00 0.00 H+0 HETATM 235 H UNK 0 5.494 2.371 -6.676 0.00 0.00 H+0 HETATM 236 H UNK 0 6.167 4.555 -6.832 0.00 0.00 H+0 HETATM 237 H UNK 0 4.526 5.253 -6.631 0.00 0.00 H+0 HETATM 238 H UNK 0 5.023 4.426 -8.199 0.00 0.00 H+0 HETATM 239 H UNK 0 4.763 2.479 -4.587 0.00 0.00 H+0 HETATM 240 H UNK 0 4.461 1.524 1.460 0.00 0.00 H+0 HETATM 241 H UNK 0 6.528 0.797 -0.323 0.00 0.00 H+0 HETATM 242 H UNK 0 6.286 2.656 -0.399 0.00 0.00 H+0 HETATM 243 H UNK 0 8.761 2.497 2.322 0.00 0.00 H+0 CONECT 1 2 137 138 139 CONECT 2 1 3 4 140 CONECT 3 2 141 142 143 CONECT 4 2 5 144 145 CONECT 5 4 6 130 146 CONECT 6 5 7 147 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 148 149 CONECT 10 9 11 150 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 151 152 CONECT 14 13 15 153 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 127 154 CONECT 18 17 19 155 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 126 CONECT 22 21 23 156 CONECT 23 22 24 CONECT 24 23 25 126 CONECT 25 24 26 30 157 CONECT 26 25 27 158 159 CONECT 27 26 28 29 CONECT 28 27 160 161 CONECT 29 27 CONECT 30 25 31 162 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 163 CONECT 34 33 164 165 166 CONECT 35 33 36 167 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 41 168 CONECT 39 38 40 169 170 CONECT 40 39 171 CONECT 41 38 42 172 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 46 173 CONECT 45 44 174 175 176 CONECT 46 44 47 177 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 125 CONECT 50 49 51 178 CONECT 51 50 52 CONECT 52 51 53 125 CONECT 53 52 54 58 179 CONECT 54 53 55 180 181 CONECT 55 54 56 57 CONECT 56 55 182 183 CONECT 57 55 CONECT 58 53 59 184 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 64 185 CONECT 62 61 63 186 187 CONECT 63 62 188 CONECT 64 61 65 189 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 124 CONECT 68 67 69 190 CONECT 69 68 70 CONECT 70 69 71 124 CONECT 71 70 72 74 191 CONECT 72 71 73 192 193 CONECT 73 72 194 CONECT 74 71 75 195 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 79 196 CONECT 78 77 197 198 199 CONECT 79 77 80 200 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 123 CONECT 83 82 84 201 CONECT 84 83 85 CONECT 85 84 86 123 CONECT 86 85 87 91 202 CONECT 87 86 88 203 204 CONECT 88 87 89 90 CONECT 89 88 205 206 CONECT 90 88 CONECT 91 86 92 207 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 95 208 209 CONECT 95 94 96 210 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 99 102 211 CONECT 99 98 100 212 213 CONECT 100 99 101 214 215 CONECT 101 100 102 216 217 CONECT 102 101 103 98 CONECT 103 102 104 105 CONECT 104 103 CONECT 105 103 106 108 218 CONECT 106 105 107 219 220 CONECT 107 106 221 CONECT 108 105 109 222 CONECT 109 108 110 117 CONECT 110 109 111 CONECT 111 110 112 114 223 CONECT 112 111 113 224 225 CONECT 113 112 226 CONECT 114 111 115 116 CONECT 115 114 CONECT 116 114 117 227 CONECT 117 116 118 109 228 CONECT 118 117 119 229 230 CONECT 119 118 120 231 232 CONECT 120 119 121 122 CONECT 121 120 233 234 CONECT 122 120 CONECT 123 85 82 CONECT 124 70 67 CONECT 125 52 49 CONECT 126 24 21 CONECT 127 17 128 129 235 CONECT 128 127 236 237 238 CONECT 129 127 239 CONECT 130 5 131 132 CONECT 131 130 CONECT 132 130 133 240 CONECT 133 132 134 241 242 CONECT 134 133 135 136 CONECT 135 134 CONECT 136 134 243 CONECT 137 1 CONECT 138 1 CONECT 139 1 CONECT 140 2 CONECT 141 3 CONECT 142 3 CONECT 143 3 CONECT 144 4 CONECT 145 4 CONECT 146 5 CONECT 147 6 CONECT 148 9 CONECT 149 9 CONECT 150 10 CONECT 151 13 CONECT 152 13 CONECT 153 14 CONECT 154 17 CONECT 155 18 CONECT 156 22 CONECT 157 25 CONECT 158 26 CONECT 159 26 CONECT 160 28 CONECT 161 28 CONECT 162 30 CONECT 163 33 CONECT 164 34 CONECT 165 34 CONECT 166 34 CONECT 167 35 CONECT 168 38 CONECT 169 39 CONECT 170 39 CONECT 171 40 CONECT 172 41 CONECT 173 44 CONECT 174 45 CONECT 175 45 CONECT 176 45 CONECT 177 46 CONECT 178 50 CONECT 179 53 CONECT 180 54 CONECT 181 54 CONECT 182 56 CONECT 183 56 CONECT 184 58 CONECT 185 61 CONECT 186 62 CONECT 187 62 CONECT 188 63 CONECT 189 64 CONECT 190 68 CONECT 191 71 CONECT 192 72 CONECT 193 72 CONECT 194 73 CONECT 195 74 CONECT 196 77 CONECT 197 78 CONECT 198 78 CONECT 199 78 CONECT 200 79 CONECT 201 83 CONECT 202 86 CONECT 203 87 CONECT 204 87 CONECT 205 89 CONECT 206 89 CONECT 207 91 CONECT 208 94 CONECT 209 94 CONECT 210 95 CONECT 211 98 CONECT 212 99 CONECT 213 99 CONECT 214 100 CONECT 215 100 CONECT 216 101 CONECT 217 101 CONECT 218 105 CONECT 219 106 CONECT 220 106 CONECT 221 107 CONECT 222 108 CONECT 223 111 CONECT 224 112 CONECT 225 112 CONECT 226 113 CONECT 227 116 CONECT 228 117 CONECT 229 118 CONECT 230 118 CONECT 231 119 CONECT 232 119 CONECT 233 121 CONECT 234 121 CONECT 235 127 CONECT 236 128 CONECT 237 128 CONECT 238 128 CONECT 239 129 CONECT 240 132 CONECT 241 133 CONECT 242 133 CONECT 243 136 MASTER 0 0 0 0 0 0 0 0 243 0 496 0 END SMILES for NP0016931 (Klebsazolicin)[H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C([H])SC(=N1)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C([H])OC(=N1)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C([H])SC(=N1)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C([H])SC(=N1)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])C2=N[C@]([H])(C(=O)N([H])[C@@]2([H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0016931 (Klebsazolicin)InChI=1S/C76H107N27O30S3/c1-29(2)12-35(62(122)84-19-56(117)118)88-54(115)17-81-53(114)16-83-71(131)57(33(6)109)102-69(129)47-28-135-74(100-47)38(15-52(80)113)94-59(119)30(3)85-63(123)40(21-105)95-60(120)31(4)86-66(126)44-25-133-72(98-44)36(13-50(78)111)93-65(125)41(22-106)96-68(128)46-27-136-75(101-46)42(23-107)97-61(121)32(5)87-67(127)45-26-134-73(99-45)37(14-51(79)112)89-55(116)18-82-70(130)48-8-7-11-103(48)76(132)43(24-108)91-58-34(9-10-49(77)110)92-64(124)39(20-104)90-58/h25-43,48,57,104-109H,7-24H2,1-6H3,(H2,77,110)(H2,78,111)(H2,79,112)(H2,80,113)(H,81,114)(H,82,130)(H,83,131)(H,84,122)(H,85,123)(H,86,126)(H,87,127)(H,88,115)(H,89,116)(H,90,91)(H,92,124)(H,93,125)(H,94,119)(H,95,120)(H,96,128)(H,97,121)(H,102,129)(H,117,118)/t30-,31-,32-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,48-,57-/m0/s1 3D Structure for NP0016931 (Klebsazolicin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C76H107N27O30S3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1975.0300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1973.68393 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(2S)-2-(2-{2-[(2S,3R)-2-({2-[(1S)-2-carbamoyl-1-[(2S)-2-[(2S)-2-[(2S)-2-({2-[(1S)-2-carbamoyl-1-[(2S)-2-({2-[(1S)-1-[(2S)-2-({2-[(1S)-2-carbamoyl-1-(2-{[(2S)-1-[(2S)-2-{[(3S,6S)-3-(2-carbamoylethyl)-6-(hydroxymethyl)-5-oxo-3,4,5,6-tetrahydropyrazin-2-yl]amino}-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}acetamido)ethyl]-1,3-thiazol-4-yl}formamido)propanamido]-2-hydroxyethyl]-1,3-thiazol-4-yl}formamido)-3-hydroxypropanamido]ethyl]-1,3-oxazol-4-yl}formamido)propanamido]-3-hydroxypropanamido]propanamido]ethyl]-1,3-thiazol-4-yl}formamido)-3-hydroxybutanamido]acetamido}acetamido)-4-methylpentanamido]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2S)-2-(2-{2-[(2S,3R)-2-({2-[(1S)-2-carbamoyl-1-[(2S)-2-[(2S)-2-[(2S)-2-({2-[(1S)-2-carbamoyl-1-[(2S)-2-({2-[(1S)-1-[(2S)-2-({2-[(1S)-2-carbamoyl-1-(2-{[(2S)-1-[(2S)-2-{[(3S,6S)-3-(2-carbamoylethyl)-6-(hydroxymethyl)-5-oxo-4,6-dihydro-3H-pyrazin-2-yl]amino}-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}acetamido)ethyl]-1,3-thiazol-4-yl}formamido)propanamido]-2-hydroxyethyl]-1,3-thiazol-4-yl}formamido)-3-hydroxypropanamido]ethyl]-1,3-oxazol-4-yl}formamido)propanamido]-3-hydroxypropanamido]propanamido]ethyl]-1,3-thiazol-4-yl}formamido)-3-hydroxybutanamido]acetamido}acetamido)-4-methylpentanamido]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)C1=CSC(=N1)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)C1=COC(=N1)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)C1=CSC(=N1)[C@H](CO)NC(=O)[C@H](C)NC(=O)C1=CSC(=N1)[C@H](CC(N)=O)NC(=O)CNC(=O)C1CCCN1C(=O)[C@H](CO)NC1=N[C@@H](CO)C(=O)N[C@H]1CCC(N)=O)[C@@H](C)O)C(=O)NCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C76H107N27O30S3/c1-29(2)12-35(62(122)84-19-56(117)118)88-54(115)17-81-53(114)16-83-71(131)57(33(6)109)102-69(129)47-28-135-74(100-47)38(15-52(80)113)94-59(119)30(3)85-63(123)40(21-105)95-60(120)31(4)86-66(126)44-25-133-72(98-44)36(13-50(78)111)93-65(125)41(22-106)96-68(128)46-27-136-75(101-46)42(23-107)97-61(121)32(5)87-67(127)45-26-134-73(99-45)37(14-51(79)112)89-55(116)18-82-70(130)48-8-7-11-103(48)76(132)43(24-108)91-58-34(9-10-49(77)110)92-64(124)39(20-104)90-58/h25-43,48,57,104-109H,7-24H2,1-6H3,(H2,77,110)(H2,78,111)(H2,79,112)(H2,80,113)(H,81,114)(H,82,130)(H,83,131)(H,84,122)(H,85,123)(H,86,126)(H,87,127)(H,88,115)(H,89,116)(H,90,91)(H,92,124)(H,93,125)(H,94,119)(H,95,120)(H,96,128)(H,97,121)(H,102,129)(H,117,118)/t30-,31-,32-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,48?,57-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RSVIJELKMXTPMI-CKSXXEILSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028413 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684557 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
