Showing NP-Card for Balticidin D (NP0012964)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:29:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:13:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0012964 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Balticidin D | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2R,3S,4R,5S,6S)-6-{[(2S,3S,4R,5R)-2-({1-[(1-{[(3R,12S,15Z)-15-ethylidene-5,11,14,17,20,23-hexahydroxy-18-[hydroxy(4-hydroxyphenyl)methyl]-3,12-bis[2-(C-hydroxycarbonimidoyl)ethyl]-21-(1-hydroxyethyl)-7,25-dimethyl-2,8-dioxo-6-(1-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,10,13,16,19,22-hexaen-24-yl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl)-C-hydroxycarbonimidoyl]-1-hydroxypentadecan-2-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as cyclic glycodepsipeptides. These are peptidomimetic containing a glycodepisipeptide backbone that lies in a cyclic moiety. Balticidin D is found in Anabaena cylindrica Bio33. Based on a literature review very few articles have been published on (2R,3S,4R,5S,6S)-6-{[(2S,3S,4R,5R)-2-({1-[(1-{[(3R,12S,15Z)-15-ethylidene-5,11,14,17,20,23-hexahydroxy-18-[hydroxy(4-hydroxyphenyl)methyl]-3,12-bis[2-(C-hydroxycarbonimidoyl)ethyl]-21-(1-hydroxyethyl)-7,25-dimethyl-2,8-dioxo-6-(1-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,10,13,16,19,22-hexaen-24-yl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl)-C-hydroxycarbonimidoyl]-1-hydroxypentadecan-2-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0012964 (Balticidin D)
Mrv1652307012122013D
240244 0 0 0 0 999 V2000
-10.8555 -1.8004 2.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7454 -2.3364 1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4691 -1.8507 1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2677 -0.7516 2.6923 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5983 0.4656 2.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9071 0.8709 3.4979 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5809 1.3490 1.3026 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8018 2.2972 1.3589 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8275 3.1978 0.3368 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8933 2.9835 2.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7405 2.4319 3.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8360 3.0228 4.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1165 4.1455 5.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2042 4.7476 6.4459 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2781 4.6686 4.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1621 4.1021 2.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4470 2.2267 1.3521 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8648 3.0217 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3474 4.1376 0.7870 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7304 2.8130 -1.0749 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7063 4.1593 -1.7806 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9777 4.0288 -3.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7638 4.9044 -1.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7043 1.9065 -1.5084 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4860 2.0040 -2.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4479 1.5400 -3.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1448 2.5028 -1.7648 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4620 3.1188 -2.9158 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4390 2.5044 -3.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1426 1.3016 -3.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3881 2.9276 -4.7469 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2785 1.9121 -5.1673 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2393 1.7220 -6.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5556 2.5924 -6.9770 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9435 0.3652 -6.2226 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9626 -0.6116 -6.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8658 0.2458 -5.0010 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4014 -1.1163 -4.7845 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4289 -2.2212 -4.5441 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6093 -2.0393 -3.3152 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6165 -3.1431 -3.0916 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5775 -3.2082 -4.1873 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4152 -4.3486 -3.8908 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0217 -4.1035 -2.5353 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7585 -2.7836 -2.4280 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1233 -2.6510 -0.9672 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8651 -1.3107 -0.7942 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0365 -1.1565 0.6975 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7460 0.0626 1.1596 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7875 0.1710 2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9319 1.1302 -5.0397 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7913 2.2647 -4.3000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1825 3.3482 -5.0503 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4798 3.2605 -5.5117 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3488 2.2361 -4.8375 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6990 2.6008 -5.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1289 2.0822 -3.3826 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8615 2.9961 -2.6204 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5122 2.4248 -1.5463 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9091 2.4567 -1.6310 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3909 1.4267 -0.8094 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8009 1.7451 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3657 2.7912 -0.7834 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4929 0.8810 0.4430 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5432 1.1637 0.3905 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3033 0.6991 1.4705 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8065 2.4004 0.8857 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6785 3.1909 1.6013 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1629 3.1441 -0.2574 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8095 3.2836 -0.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6414 2.1945 -3.0277 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2551 1.1228 -2.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1158 4.2473 -4.3991 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5224 4.9947 -5.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0482 5.0596 -3.9131 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9813 3.2839 -0.5297 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4582 4.6864 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0990 2.8751 0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7498 2.0342 1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1508 2.0456 2.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2278 0.9220 1.0500 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2651 1.6044 0.1095 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9203 2.7712 0.8564 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8988 3.4549 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6482 4.5798 0.3991 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0678 3.0300 -1.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9322 0.4211 2.1951 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3009 -0.8526 2.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5244 -1.2030 2.3451 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6037 -1.9505 3.3156 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4828 -2.5760 4.3514 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6658 -3.6335 5.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5932 -3.1896 3.8391 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7753 -2.9807 4.4894 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9795 -4.2258 5.1984 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6736 -5.1281 4.4222 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2679 -6.5700 4.7110 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9050 -6.7757 4.4523 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5236 -4.9175 2.9358 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2085 -5.9500 2.3001 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2083 -3.6169 2.5411 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7526 -3.1158 1.3496 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0056 -2.6922 3.7246 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2426 -1.3806 3.4510 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1134 -2.9632 2.3644 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0388 -3.1633 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0485 -3.6996 2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0975 -4.7634 1.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2958 -3.4919 3.2062 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3018 -4.5034 2.9063 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5289 -4.3918 2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7568 -5.1818 1.2789 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6853 -3.5227 2.5412 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7732 -4.2357 3.2731 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4060 -4.7571 4.6134 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4437 -5.8495 4.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6142 -5.9714 5.8321 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3120 -6.6908 3.7892 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1934 -3.0012 1.2536 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4713 -2.5053 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8578 -2.6533 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1623 -2.4957 3.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7336 -1.6294 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6067 -0.7930 2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9748 -3.1873 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7315 -0.9514 3.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6183 0.7300 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6987 1.6193 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0476 2.8203 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3335 1.5300 3.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5064 2.5962 5.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5823 4.4820 7.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7018 5.5605 4.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5018 4.5477 2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9785 2.2828 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7620 2.4113 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7889 4.7433 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9822 2.9332 -3.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0033 4.3706 -3.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2913 4.6073 -3.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5863 4.8381 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0186 0.8838 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4969 1.5659 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 4.0681 -3.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1864 3.2512 -5.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1824 0.9923 -4.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4538 0.2446 -7.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4576 -0.7110 -6.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2288 0.5847 -4.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0488 -1.0609 -3.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1524 -1.4026 -5.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8311 -2.5561 -5.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0974 -3.1360 -4.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2336 -1.8847 -2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9870 -1.0909 -3.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2055 -4.1115 -3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1902 -3.0888 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0977 -2.2428 -4.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0576 -3.4911 -5.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1664 -5.2685 -3.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1902 -4.2968 -4.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3534 -4.2768 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8242 -4.8980 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6589 -2.7618 -3.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1477 -1.9096 -2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8419 -3.4310 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1914 -2.6596 -0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8933 -1.5295 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3506 -0.5207 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0377 -1.1317 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4849 -2.1046 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2869 0.9445 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8142 -0.0035 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6040 -0.4419 3.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8018 -0.0616 3.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9843 1.2248 2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7380 2.3450 -3.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4806 2.9852 -6.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9369 4.2804 -5.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2444 1.2250 -5.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2326 2.1959 -4.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4060 1.0747 -3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2308 1.3645 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4416 0.4989 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6098 1.0449 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7742 0.3769 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7549 0.7017 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0330 2.0345 1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1417 3.7191 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6591 4.1600 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6296 4.2318 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5235 3.1137 -2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2861 1.3858 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8652 4.1702 -3.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1515 6.0641 -5.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9752 4.5204 -6.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6085 4.9756 -5.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4082 5.9736 -3.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0090 3.5279 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1443 5.2263 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3356 5.2665 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4606 4.6307 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2723 0.2081 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7471 2.0557 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9966 0.8560 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2068 3.5141 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4425 2.3313 1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7985 5.3726 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0532 4.6454 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2441 1.2290 2.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3316 -1.6424 3.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7319 -1.8487 5.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3674 -4.1675 5.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1243 -3.1021 5.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2594 -4.3286 4.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6777 -2.2670 5.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7545 -5.0193 4.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8216 -7.2311 4.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4360 -6.8458 5.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7193 -6.8144 3.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4754 -4.9807 2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3097 -5.7902 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2931 -3.8619 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5992 -3.8414 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8686 -2.9911 4.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9725 -0.8484 4.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0491 -3.3343 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -2.2370 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 -3.9737 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6747 -2.4716 3.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0191 -3.6551 4.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 -5.4799 3.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4151 -2.6523 3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0997 -5.1679 2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7263 -3.6487 3.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3166 -4.9703 5.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9259 -3.9013 5.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0143 -6.4446 6.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6382 -5.6251 5.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4860 -3.0357 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
7 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
20 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
37 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 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
61 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
57 71 1 0 0 0 0
71 72 1 0 0 0 0
31 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
27 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 2 0 0 0 0
81 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 2 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
96 99 1 0 0 0 0
99100 1 0 0 0 0
99101 1 0 0 0 0
101102 1 0 0 0 0
101103 1 0 0 0 0
103104 1 0 0 0 0
90105 1 0 0 0 0
105106 1 0 0 0 0
105107 1 0 0 0 0
107108 2 0 0 0 0
107109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 2 0 0 0 0
111113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
116118 2 0 0 0 0
113119 1 0 0 0 0
119120 1 0 0 0 0
120121 2 0 0 0 0
120 3 1 0 0 0 0
16 10 1 0 0 0 0
71 52 1 0 0 0 0
103 94 1 0 0 0 0
69 59 1 0 0 0 0
1122 1 0 0 0 0
1123 1 0 0 0 0
1124 1 0 0 0 0
2125 1 0 0 0 0
4126 1 0 0 0 0
7127 1 6 0 0 0
8128 1 6 0 0 0
9129 1 0 0 0 0
11130 1 0 0 0 0
12131 1 0 0 0 0
14132 1 0 0 0 0
15133 1 0 0 0 0
16134 1 0 0 0 0
17135 1 0 0 0 0
20136 1 6 0 0 0
21137 1 6 0 0 0
22138 1 0 0 0 0
22139 1 0 0 0 0
22140 1 0 0 0 0
23141 1 0 0 0 0
24142 1 0 0 0 0
27143 1 1 0 0 0
28144 1 0 0 0 0
31145 1 6 0 0 0
32146 1 0 0 0 0
35147 1 6 0 0 0
36148 1 0 0 0 0
37149 1 1 0 0 0
38150 1 0 0 0 0
38151 1 0 0 0 0
39152 1 0 0 0 0
39153 1 0 0 0 0
40154 1 0 0 0 0
40155 1 0 0 0 0
41156 1 0 0 0 0
41157 1 0 0 0 0
42158 1 0 0 0 0
42159 1 0 0 0 0
43160 1 0 0 0 0
43161 1 0 0 0 0
44162 1 0 0 0 0
44163 1 0 0 0 0
45164 1 0 0 0 0
45165 1 0 0 0 0
46166 1 0 0 0 0
46167 1 0 0 0 0
47168 1 0 0 0 0
47169 1 0 0 0 0
48170 1 0 0 0 0
48171 1 0 0 0 0
49172 1 0 0 0 0
49173 1 0 0 0 0
50174 1 0 0 0 0
50175 1 0 0 0 0
50176 1 0 0 0 0
52177 1 1 0 0 0
54178 1 0 0 0 0
54179 1 0 0 0 0
55180 1 6 0 0 0
56181 1 0 0 0 0
57182 1 1 0 0 0
59183 1 1 0 0 0
61184 1 6 0 0 0
64185 1 0 0 0 0
65186 1 6 0 0 0
66187 1 0 0 0 0
67188 1 1 0 0 0
68189 1 0 0 0 0
69190 1 6 0 0 0
70191 1 0 0 0 0
71192 1 1 0 0 0
72193 1 0 0 0 0
73194 1 1 0 0 0
74195 1 0 0 0 0
74196 1 0 0 0 0
74197 1 0 0 0 0
75198 1 0 0 0 0
76199 1 1 0 0 0
77200 1 0 0 0 0
77201 1 0 0 0 0
77202 1 0 0 0 0
81203 1 6 0 0 0
82204 1 0 0 0 0
82205 1 0 0 0 0
83206 1 0 0 0 0
83207 1 0 0 0 0
85208 1 0 0 0 0
85209 1 0 0 0 0
87210 1 0 0 0 0
90211 1 1 0 0 0
91212 1 1 0 0 0
92213 1 0 0 0 0
92214 1 0 0 0 0
92215 1 0 0 0 0
94216 1 1 0 0 0
96217 1 1 0 0 0
97218 1 0 0 0 0
97219 1 0 0 0 0
98220 1 0 0 0 0
99221 1 1 0 0 0
100222 1 0 0 0 0
101223 1 6 0 0 0
102224 1 0 0 0 0
103225 1 1 0 0 0
104226 1 0 0 0 0
106227 1 0 0 0 0
106228 1 0 0 0 0
106229 1 0 0 0 0
109230 1 0 0 0 0
109231 1 0 0 0 0
110232 1 0 0 0 0
113233 1 1 0 0 0
114234 1 0 0 0 0
114235 1 0 0 0 0
115236 1 0 0 0 0
115237 1 0 0 0 0
117238 1 0 0 0 0
117239 1 0 0 0 0
119240 1 0 0 0 0
M END
3D MOL for NP0012964 (Balticidin D)
RDKit 3D
240244 0 0 0 0 0 0 0 0999 V2000
-10.8555 -1.8004 2.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7454 -2.3364 1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4691 -1.8507 1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2677 -0.7516 2.6923 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5983 0.4656 2.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9071 0.8709 3.4979 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5809 1.3490 1.3026 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8018 2.2972 1.3589 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8275 3.1978 0.3368 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8933 2.9835 2.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7405 2.4319 3.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8360 3.0228 4.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1165 4.1455 5.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2042 4.7476 6.4459 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2781 4.6686 4.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1621 4.1021 2.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4470 2.2267 1.3521 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8648 3.0217 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3474 4.1376 0.7870 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7304 2.8130 -1.0749 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7063 4.1593 -1.7806 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9777 4.0288 -3.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7638 4.9044 -1.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7043 1.9065 -1.5084 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4860 2.0040 -2.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4479 1.5400 -3.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1448 2.5028 -1.7648 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4620 3.1188 -2.9158 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4390 2.5044 -3.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1426 1.3016 -3.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3881 2.9276 -4.7469 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2785 1.9121 -5.1673 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2393 1.7220 -6.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5556 2.5924 -6.9770 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9435 0.3652 -6.2226 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9626 -0.6116 -6.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8658 0.2458 -5.0010 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4014 -1.1163 -4.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4289 -2.2212 -4.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6093 -2.0393 -3.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6165 -3.1431 -3.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5775 -3.2082 -4.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4152 -4.3486 -3.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 -4.1035 -2.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7585 -2.7836 -2.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1233 -2.6510 -0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8651 -1.3107 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0365 -1.1565 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7460 0.0626 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7875 0.1710 2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9319 1.1302 -5.0397 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7913 2.2647 -4.3000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1825 3.3482 -5.0503 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4798 3.2605 -5.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3488 2.2361 -4.8375 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6990 2.6008 -5.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1289 2.0822 -3.3826 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8615 2.9961 -2.6204 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5122 2.4248 -1.5463 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9091 2.4567 -1.6310 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3909 1.4267 -0.8094 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8009 1.7451 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3657 2.7912 -0.7834 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4929 0.8810 0.4430 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5432 1.1637 0.3905 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3033 0.6991 1.4705 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8065 2.4004 0.8857 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6785 3.1909 1.6013 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1629 3.1441 -0.2574 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8095 3.2836 -0.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6414 2.1945 -3.0277 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2551 1.1228 -2.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1158 4.2473 -4.3991 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5224 4.9947 -5.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0482 5.0596 -3.9131 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9813 3.2839 -0.5297 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4582 4.6864 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0990 2.8751 0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7498 2.0342 1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1508 2.0456 2.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2278 0.9220 1.0500 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2651 1.6044 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9203 2.7712 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8988 3.4549 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6482 4.5798 0.3991 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0678 3.0300 -1.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9322 0.4211 2.1951 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3009 -0.8526 2.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5244 -1.2030 2.3451 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6037 -1.9505 3.3156 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4828 -2.5760 4.3514 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6658 -3.6335 5.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5932 -3.1896 3.8391 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7753 -2.9807 4.4894 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9795 -4.2258 5.1984 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6736 -5.1281 4.4222 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2679 -6.5700 4.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 -6.7757 4.4523 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5236 -4.9175 2.9358 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2085 -5.9500 2.3001 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2083 -3.6169 2.5411 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7526 -3.1158 1.3496 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0056 -2.6922 3.7246 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2426 -1.3806 3.4510 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1134 -2.9632 2.3644 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0388 -3.1633 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0485 -3.6996 2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0975 -4.7634 1.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2958 -3.4919 3.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3018 -4.5034 2.9063 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5289 -4.3918 2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7568 -5.1818 1.2789 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6853 -3.5227 2.5412 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7732 -4.2357 3.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4060 -4.7571 4.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4437 -5.8495 4.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6142 -5.9714 5.8321 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3120 -6.6908 3.7892 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1934 -3.0012 1.2536 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4713 -2.5053 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8578 -2.6533 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1623 -2.4957 3.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7336 -1.6294 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6067 -0.7930 2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9748 -3.1873 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7315 -0.9514 3.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6183 0.7300 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6987 1.6193 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0476 2.8203 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3335 1.5300 3.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5064 2.5962 5.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5823 4.4820 7.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7018 5.5605 4.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5018 4.5477 2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9785 2.2828 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7620 2.4113 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7889 4.7433 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9822 2.9332 -3.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0033 4.3706 -3.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2913 4.6073 -3.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5863 4.8381 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0186 0.8838 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4969 1.5659 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 4.0681 -3.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1864 3.2512 -5.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1824 0.9923 -4.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4538 0.2446 -7.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4576 -0.7110 -6.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2288 0.5847 -4.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0488 -1.0609 -3.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1524 -1.4026 -5.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8311 -2.5561 -5.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0974 -3.1360 -4.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2336 -1.8847 -2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9870 -1.0909 -3.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2055 -4.1115 -3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1902 -3.0888 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0977 -2.2428 -4.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0576 -3.4911 -5.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1664 -5.2685 -3.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1902 -4.2968 -4.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3534 -4.2768 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8242 -4.8980 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6589 -2.7618 -3.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1477 -1.9096 -2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8419 -3.4310 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1914 -2.6596 -0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8933 -1.5295 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3506 -0.5207 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0377 -1.1317 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4849 -2.1046 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2869 0.9445 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8142 -0.0035 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6040 -0.4419 3.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8018 -0.0616 3.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9843 1.2248 2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7380 2.3450 -3.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4806 2.9852 -6.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9369 4.2804 -5.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2444 1.2250 -5.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2326 2.1959 -4.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4060 1.0747 -3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2308 1.3645 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4416 0.4989 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6098 1.0449 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7742 0.3769 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7549 0.7017 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0330 2.0345 1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1417 3.7191 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6591 4.1600 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6296 4.2318 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5235 3.1137 -2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2861 1.3858 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8652 4.1702 -3.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1515 6.0641 -5.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9752 4.5204 -6.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6085 4.9756 -5.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4082 5.9736 -3.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0090 3.5279 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1443 5.2263 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3356 5.2665 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4606 4.6307 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2723 0.2081 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7471 2.0557 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9966 0.8560 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2068 3.5141 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4425 2.3313 1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7985 5.3726 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0532 4.6454 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2441 1.2290 2.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3316 -1.6424 3.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7319 -1.8487 5.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3674 -4.1675 5.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1243 -3.1021 5.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2594 -4.3286 4.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6777 -2.2670 5.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7545 -5.0193 4.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8216 -7.2311 4.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4360 -6.8458 5.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7193 -6.8144 3.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4754 -4.9807 2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3097 -5.7902 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2931 -3.8619 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5992 -3.8414 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8686 -2.9911 4.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9725 -0.8484 4.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0491 -3.3343 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -2.2370 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 -3.9737 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6747 -2.4716 3.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0191 -3.6551 4.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 -5.4799 3.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4151 -2.6523 3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0997 -5.1679 2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7263 -3.6487 3.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3166 -4.9703 5.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9259 -3.9013 5.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0143 -6.4446 6.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6382 -5.6251 5.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4860 -3.0357 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 2 0
7 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
20 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
37 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 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
61 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
57 71 1 0
71 72 1 0
31 73 1 0
73 74 1 0
73 75 1 0
27 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
79 80 2 0
79 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
84 86 2 0
81 87 1 0
87 88 1 0
88 89 2 0
88 90 1 0
90 91 1 0
91 92 1 0
91 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
96 99 1 0
99100 1 0
99101 1 0
101102 1 0
101103 1 0
103104 1 0
90105 1 0
105106 1 0
105107 1 0
107108 2 0
107109 1 0
109110 1 0
110111 1 0
111112 2 0
111113 1 0
113114 1 0
114115 1 0
115116 1 0
116117 1 0
116118 2 0
113119 1 0
119120 1 0
120121 2 0
120 3 1 0
16 10 1 0
71 52 1 0
103 94 1 0
69 59 1 0
1122 1 0
1123 1 0
1124 1 0
2125 1 0
4126 1 0
7127 1 6
8128 1 6
9129 1 0
11130 1 0
12131 1 0
14132 1 0
15133 1 0
16134 1 0
17135 1 0
20136 1 6
21137 1 6
22138 1 0
22139 1 0
22140 1 0
23141 1 0
24142 1 0
27143 1 1
28144 1 0
31145 1 6
32146 1 0
35147 1 6
36148 1 0
37149 1 1
38150 1 0
38151 1 0
39152 1 0
39153 1 0
40154 1 0
40155 1 0
41156 1 0
41157 1 0
42158 1 0
42159 1 0
43160 1 0
43161 1 0
44162 1 0
44163 1 0
45164 1 0
45165 1 0
46166 1 0
46167 1 0
47168 1 0
47169 1 0
48170 1 0
48171 1 0
49172 1 0
49173 1 0
50174 1 0
50175 1 0
50176 1 0
52177 1 1
54178 1 0
54179 1 0
55180 1 6
56181 1 0
57182 1 1
59183 1 1
61184 1 6
64185 1 0
65186 1 6
66187 1 0
67188 1 1
68189 1 0
69190 1 6
70191 1 0
71192 1 1
72193 1 0
73194 1 1
74195 1 0
74196 1 0
74197 1 0
75198 1 0
76199 1 1
77200 1 0
77201 1 0
77202 1 0
81203 1 6
82204 1 0
82205 1 0
83206 1 0
83207 1 0
85208 1 0
85209 1 0
87210 1 0
90211 1 1
91212 1 1
92213 1 0
92214 1 0
92215 1 0
94216 1 1
96217 1 1
97218 1 0
97219 1 0
98220 1 0
99221 1 1
100222 1 0
101223 1 6
102224 1 0
103225 1 1
104226 1 0
106227 1 0
106228 1 0
106229 1 0
109230 1 0
109231 1 0
110232 1 0
113233 1 1
114234 1 0
114235 1 0
115236 1 0
115237 1 0
117238 1 0
117239 1 0
119240 1 0
M END
3D SDF for NP0012964 (Balticidin D)
Mrv1652307012122013D
240244 0 0 0 0 999 V2000
-10.8555 -1.8004 2.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7454 -2.3364 1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4691 -1.8507 1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2677 -0.7516 2.6923 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5983 0.4656 2.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9071 0.8709 3.4979 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5809 1.3490 1.3026 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8018 2.2972 1.3589 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8275 3.1978 0.3368 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8933 2.9835 2.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7405 2.4319 3.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8360 3.0228 4.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1165 4.1455 5.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2042 4.7476 6.4459 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2781 4.6686 4.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1621 4.1021 2.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4470 2.2267 1.3521 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8648 3.0217 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3474 4.1376 0.7870 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7304 2.8130 -1.0749 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7063 4.1593 -1.7806 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9777 4.0288 -3.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7638 4.9044 -1.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7043 1.9065 -1.5084 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4860 2.0040 -2.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4479 1.5400 -3.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1448 2.5028 -1.7648 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4620 3.1188 -2.9158 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4390 2.5044 -3.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1426 1.3016 -3.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3881 2.9276 -4.7469 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2785 1.9121 -5.1673 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2393 1.7220 -6.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5556 2.5924 -6.9770 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9435 0.3652 -6.2226 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9626 -0.6116 -6.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8658 0.2458 -5.0010 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4014 -1.1163 -4.7845 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4289 -2.2212 -4.5441 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6093 -2.0393 -3.3152 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6165 -3.1431 -3.0916 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5775 -3.2082 -4.1873 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4152 -4.3486 -3.8908 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0217 -4.1035 -2.5353 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7585 -2.7836 -2.4280 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1233 -2.6510 -0.9672 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8651 -1.3107 -0.7942 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0365 -1.1565 0.6975 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7460 0.0626 1.1596 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7875 0.1710 2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9319 1.1302 -5.0397 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7913 2.2647 -4.3000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1825 3.3482 -5.0503 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4798 3.2605 -5.5117 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3488 2.2361 -4.8375 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6990 2.6008 -5.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1289 2.0822 -3.3826 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8615 2.9961 -2.6204 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5122 2.4248 -1.5463 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9091 2.4567 -1.6310 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3909 1.4267 -0.8094 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8009 1.7451 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3657 2.7912 -0.7834 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4929 0.8810 0.4430 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5432 1.1637 0.3905 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3033 0.6991 1.4705 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8065 2.4004 0.8857 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6785 3.1909 1.6013 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1629 3.1441 -0.2574 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8095 3.2836 -0.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6414 2.1945 -3.0277 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2551 1.1228 -2.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1158 4.2473 -4.3991 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5224 4.9947 -5.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0482 5.0596 -3.9131 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9813 3.2839 -0.5297 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4582 4.6864 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0990 2.8751 0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7498 2.0342 1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1508 2.0456 2.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2278 0.9220 1.0500 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2651 1.6044 0.1095 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9203 2.7712 0.8564 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8988 3.4549 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6482 4.5798 0.3991 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0678 3.0300 -1.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9322 0.4211 2.1951 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3009 -0.8526 2.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5244 -1.2030 2.3451 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6037 -1.9505 3.3156 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4828 -2.5760 4.3514 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6658 -3.6335 5.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5932 -3.1896 3.8391 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7753 -2.9807 4.4894 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9795 -4.2258 5.1984 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6736 -5.1281 4.4222 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2679 -6.5700 4.7110 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9050 -6.7757 4.4523 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5236 -4.9175 2.9358 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2085 -5.9500 2.3001 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2083 -3.6169 2.5411 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7526 -3.1158 1.3496 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0056 -2.6922 3.7246 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2426 -1.3806 3.4510 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1134 -2.9632 2.3644 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0388 -3.1633 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0485 -3.6996 2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0975 -4.7634 1.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2958 -3.4919 3.2062 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3018 -4.5034 2.9063 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5289 -4.3918 2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7568 -5.1818 1.2789 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6853 -3.5227 2.5412 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7732 -4.2357 3.2731 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4060 -4.7571 4.6134 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4437 -5.8495 4.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6142 -5.9714 5.8321 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3120 -6.6908 3.7892 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1934 -3.0012 1.2536 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4713 -2.5053 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8578 -2.6533 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1623 -2.4957 3.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7336 -1.6294 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6067 -0.7930 2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9748 -3.1873 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7315 -0.9514 3.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6183 0.7300 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6987 1.6193 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0476 2.8203 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3335 1.5300 3.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5064 2.5962 5.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5823 4.4820 7.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7018 5.5605 4.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5018 4.5477 2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9785 2.2828 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7620 2.4113 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7889 4.7433 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9822 2.9332 -3.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0033 4.3706 -3.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2913 4.6073 -3.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5863 4.8381 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0186 0.8838 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4969 1.5659 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 4.0681 -3.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1864 3.2512 -5.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1824 0.9923 -4.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4538 0.2446 -7.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4576 -0.7110 -6.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2288 0.5847 -4.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0488 -1.0609 -3.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1524 -1.4026 -5.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8311 -2.5561 -5.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0974 -3.1360 -4.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2336 -1.8847 -2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9870 -1.0909 -3.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2055 -4.1115 -3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1902 -3.0888 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0977 -2.2428 -4.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0576 -3.4911 -5.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1664 -5.2685 -3.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1902 -4.2968 -4.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3534 -4.2768 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8242 -4.8980 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6589 -2.7618 -3.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1477 -1.9096 -2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8419 -3.4310 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1914 -2.6596 -0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8933 -1.5295 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3506 -0.5207 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0377 -1.1317 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4849 -2.1046 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2869 0.9445 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8142 -0.0035 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6040 -0.4419 3.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8018 -0.0616 3.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9843 1.2248 2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7380 2.3450 -3.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4806 2.9852 -6.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9369 4.2804 -5.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2444 1.2250 -5.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2326 2.1959 -4.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4060 1.0747 -3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2308 1.3645 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4416 0.4989 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6098 1.0449 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7742 0.3769 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7549 0.7017 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0330 2.0345 1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1417 3.7191 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6591 4.1600 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6296 4.2318 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5235 3.1137 -2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2861 1.3858 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8652 4.1702 -3.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1515 6.0641 -5.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9752 4.5204 -6.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6085 4.9756 -5.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4082 5.9736 -3.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0090 3.5279 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1443 5.2263 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3356 5.2665 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4606 4.6307 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2723 0.2081 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7471 2.0557 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9966 0.8560 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2068 3.5141 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4425 2.3313 1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7985 5.3726 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0532 4.6454 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2441 1.2290 2.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3316 -1.6424 3.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7319 -1.8487 5.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3674 -4.1675 5.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1243 -3.1021 5.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2594 -4.3286 4.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6777 -2.2670 5.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7545 -5.0193 4.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8216 -7.2311 4.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4360 -6.8458 5.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7193 -6.8144 3.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4754 -4.9807 2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3097 -5.7902 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2931 -3.8619 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5992 -3.8414 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8686 -2.9911 4.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9725 -0.8484 4.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0491 -3.3343 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -2.2370 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 -3.9737 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6747 -2.4716 3.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0191 -3.6551 4.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 -5.4799 3.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4151 -2.6523 3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0997 -5.1679 2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7263 -3.6487 3.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3166 -4.9703 5.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9259 -3.9013 5.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0143 -6.4446 6.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6382 -5.6251 5.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4860 -3.0357 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
7 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
20 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
37 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 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
61 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
57 71 1 0 0 0 0
71 72 1 0 0 0 0
31 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
27 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 2 0 0 0 0
81 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 2 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
96 99 1 0 0 0 0
99100 1 0 0 0 0
99101 1 0 0 0 0
101102 1 0 0 0 0
101103 1 0 0 0 0
103104 1 0 0 0 0
90105 1 0 0 0 0
105106 1 0 0 0 0
105107 1 0 0 0 0
107108 2 0 0 0 0
107109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 2 0 0 0 0
111113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
116118 2 0 0 0 0
113119 1 0 0 0 0
119120 1 0 0 0 0
120121 2 0 0 0 0
120 3 1 0 0 0 0
16 10 1 0 0 0 0
71 52 1 0 0 0 0
103 94 1 0 0 0 0
69 59 1 0 0 0 0
1122 1 0 0 0 0
1123 1 0 0 0 0
1124 1 0 0 0 0
2125 1 0 0 0 0
4126 1 0 0 0 0
7127 1 6 0 0 0
8128 1 6 0 0 0
9129 1 0 0 0 0
11130 1 0 0 0 0
12131 1 0 0 0 0
14132 1 0 0 0 0
15133 1 0 0 0 0
16134 1 0 0 0 0
17135 1 0 0 0 0
20136 1 6 0 0 0
21137 1 6 0 0 0
22138 1 0 0 0 0
22139 1 0 0 0 0
22140 1 0 0 0 0
23141 1 0 0 0 0
24142 1 0 0 0 0
27143 1 1 0 0 0
28144 1 0 0 0 0
31145 1 6 0 0 0
32146 1 0 0 0 0
35147 1 6 0 0 0
36148 1 0 0 0 0
37149 1 1 0 0 0
38150 1 0 0 0 0
38151 1 0 0 0 0
39152 1 0 0 0 0
39153 1 0 0 0 0
40154 1 0 0 0 0
40155 1 0 0 0 0
41156 1 0 0 0 0
41157 1 0 0 0 0
42158 1 0 0 0 0
42159 1 0 0 0 0
43160 1 0 0 0 0
43161 1 0 0 0 0
44162 1 0 0 0 0
44163 1 0 0 0 0
45164 1 0 0 0 0
45165 1 0 0 0 0
46166 1 0 0 0 0
46167 1 0 0 0 0
47168 1 0 0 0 0
47169 1 0 0 0 0
48170 1 0 0 0 0
48171 1 0 0 0 0
49172 1 0 0 0 0
49173 1 0 0 0 0
50174 1 0 0 0 0
50175 1 0 0 0 0
50176 1 0 0 0 0
52177 1 1 0 0 0
54178 1 0 0 0 0
54179 1 0 0 0 0
55180 1 6 0 0 0
56181 1 0 0 0 0
57182 1 1 0 0 0
59183 1 1 0 0 0
61184 1 6 0 0 0
64185 1 0 0 0 0
65186 1 6 0 0 0
66187 1 0 0 0 0
67188 1 1 0 0 0
68189 1 0 0 0 0
69190 1 6 0 0 0
70191 1 0 0 0 0
71192 1 1 0 0 0
72193 1 0 0 0 0
73194 1 1 0 0 0
74195 1 0 0 0 0
74196 1 0 0 0 0
74197 1 0 0 0 0
75198 1 0 0 0 0
76199 1 1 0 0 0
77200 1 0 0 0 0
77201 1 0 0 0 0
77202 1 0 0 0 0
81203 1 6 0 0 0
82204 1 0 0 0 0
82205 1 0 0 0 0
83206 1 0 0 0 0
83207 1 0 0 0 0
85208 1 0 0 0 0
85209 1 0 0 0 0
87210 1 0 0 0 0
90211 1 1 0 0 0
91212 1 1 0 0 0
92213 1 0 0 0 0
92214 1 0 0 0 0
92215 1 0 0 0 0
94216 1 1 0 0 0
96217 1 1 0 0 0
97218 1 0 0 0 0
97219 1 0 0 0 0
98220 1 0 0 0 0
99221 1 1 0 0 0
100222 1 0 0 0 0
101223 1 6 0 0 0
102224 1 0 0 0 0
103225 1 1 0 0 0
104226 1 0 0 0 0
106227 1 0 0 0 0
106228 1 0 0 0 0
106229 1 0 0 0 0
109230 1 0 0 0 0
109231 1 0 0 0 0
110232 1 0 0 0 0
113233 1 1 0 0 0
114234 1 0 0 0 0
114235 1 0 0 0 0
115236 1 0 0 0 0
115237 1 0 0 0 0
117238 1 0 0 0 0
117239 1 0 0 0 0
119240 1 0 0 0 0
M END
> <DATABASE_ID>
NP0012964
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])O[C@]([H])(O[C@]2([H])[C@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]3([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])\C(=C(\[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[C@@]3([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C75H119N11O35/c1-8-10-11-12-13-14-15-16-17-18-19-20-42(118-73-60(103)61(41(91)31-115-73)120-75-59(102)56(99)57(100)62(121-75)71(112)113)54(97)70(111)83-48(33(4)89)65(106)84-49-34(5)116-72(114)40(26-28-45(77)93)81-69(110)51(35(6)117-74-58(101)55(98)53(96)43(30-87)119-74)86(7)46(94)29-78-63(104)39(25-27-44(76)92)80-64(105)38(9-2)79-68(109)50(52(95)36-21-23-37(90)24-22-36)85-66(107)47(32(3)88)82-67(49)108/h9,21-24,32-35,39-43,47-62,73-75,87-91,95-103H,8,10-20,25-31H2,1-7H3,(H2,76,92)(H2,77,93)(H,78,104)(H,79,109)(H,80,105)(H,81,110)(H,82,108)(H,83,111)(H,84,106)(H,85,107)(H,112,113)/b38-9-/t32-,33-,34+,35-,39+,40-,41-,42-,43+,47-,48-,49+,50-,51+,52-,53+,54-,55-,56-,57+,58-,59+,60+,61-,62-,73+,74+,75+/m1/s1
> <INCHI_KEY>
SVWZKSCWSWYLPR-GGBPWVLZSA-N
> <FORMULA>
C75H119N11O35
> <MOLECULAR_WEIGHT>
1734.819
> <EXACT_MASS>
1733.787004576
> <JCHEM_ACCEPTOR_COUNT>
34
> <JCHEM_ATOM_COUNT>
240
> <JCHEM_AVERAGE_POLARIZABILITY>
171.76434389135628
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
25
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4R,5S,6S)-6-{[(2S,3S,4R,5R)-2-{[(1R,2R)-1-{[(1R,2R)-1-{[(3R,6S,12S,15Z,18R,21R,24S,25S)-3,12-bis(2-carbamoylethyl)-15-ethylidene-18-[(R)-hydroxy(4-hydroxyphenyl)methyl]-21-[(1R)-1-hydroxyethyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[(1R)-1-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-1-hydroxypentadecan-2-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_LOGP>
-8.625878731666663
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.45559616376078
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.178463715270204
> <JCHEM_PKA_STRONGEST_BASIC>
-4.025115303780731
> <JCHEM_POLAR_SURFACE_AREA>
741.4900000000004
> <JCHEM_REFRACTIVITY>
406.6444
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5S,6S)-6-{[(2S,3S,4R,5R)-2-{[(1R,2R)-1-{[(1R,2R)-1-{[(3R,6S,12S,15Z,18R,21R,24S,25S)-3,12-bis(2-carbamoylethyl)-15-ethylidene-18-[(R)-hydroxy(4-hydroxyphenyl)methyl]-21-[(1R)-1-hydroxyethyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[(1R)-1-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-1-hydroxypentadecan-2-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0012964 (Balticidin D)
RDKit 3D
240244 0 0 0 0 0 0 0 0999 V2000
-10.8555 -1.8004 2.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7454 -2.3364 1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4691 -1.8507 1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2677 -0.7516 2.6923 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5983 0.4656 2.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9071 0.8709 3.4979 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5809 1.3490 1.3026 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8018 2.2972 1.3589 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8275 3.1978 0.3368 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8933 2.9835 2.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7405 2.4319 3.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8360 3.0228 4.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1165 4.1455 5.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2042 4.7476 6.4459 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2781 4.6686 4.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1621 4.1021 2.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4470 2.2267 1.3521 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8648 3.0217 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3474 4.1376 0.7870 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7304 2.8130 -1.0749 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7063 4.1593 -1.7806 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9777 4.0288 -3.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7638 4.9044 -1.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7043 1.9065 -1.5084 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4860 2.0040 -2.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4479 1.5400 -3.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1448 2.5028 -1.7648 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4620 3.1188 -2.9158 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4390 2.5044 -3.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1426 1.3016 -3.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3881 2.9276 -4.7469 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2785 1.9121 -5.1673 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2393 1.7220 -6.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5556 2.5924 -6.9770 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9435 0.3652 -6.2226 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9626 -0.6116 -6.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8658 0.2458 -5.0010 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4014 -1.1163 -4.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4289 -2.2212 -4.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6093 -2.0393 -3.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6165 -3.1431 -3.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5775 -3.2082 -4.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4152 -4.3486 -3.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 -4.1035 -2.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7585 -2.7836 -2.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1233 -2.6510 -0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8651 -1.3107 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0365 -1.1565 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7460 0.0626 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7875 0.1710 2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9319 1.1302 -5.0397 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7913 2.2647 -4.3000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1825 3.3482 -5.0503 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4798 3.2605 -5.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3488 2.2361 -4.8375 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6990 2.6008 -5.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1289 2.0822 -3.3826 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8615 2.9961 -2.6204 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5122 2.4248 -1.5463 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9091 2.4567 -1.6310 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3909 1.4267 -0.8094 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8009 1.7451 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3657 2.7912 -0.7834 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4929 0.8810 0.4430 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5432 1.1637 0.3905 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3033 0.6991 1.4705 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8065 2.4004 0.8857 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6785 3.1909 1.6013 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1629 3.1441 -0.2574 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8095 3.2836 -0.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6414 2.1945 -3.0277 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2551 1.1228 -2.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1158 4.2473 -4.3991 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5224 4.9947 -5.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0482 5.0596 -3.9131 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9813 3.2839 -0.5297 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4582 4.6864 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0990 2.8751 0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7498 2.0342 1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1508 2.0456 2.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2278 0.9220 1.0500 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2651 1.6044 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9203 2.7712 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8988 3.4549 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6482 4.5798 0.3991 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0678 3.0300 -1.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9322 0.4211 2.1951 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3009 -0.8526 2.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5244 -1.2030 2.3451 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6037 -1.9505 3.3156 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4828 -2.5760 4.3514 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6658 -3.6335 5.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5932 -3.1896 3.8391 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7753 -2.9807 4.4894 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9795 -4.2258 5.1984 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6736 -5.1281 4.4222 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2679 -6.5700 4.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 -6.7757 4.4523 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5236 -4.9175 2.9358 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2085 -5.9500 2.3001 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2083 -3.6169 2.5411 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7526 -3.1158 1.3496 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0056 -2.6922 3.7246 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2426 -1.3806 3.4510 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1134 -2.9632 2.3644 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0388 -3.1633 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0485 -3.6996 2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0975 -4.7634 1.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2958 -3.4919 3.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3018 -4.5034 2.9063 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5289 -4.3918 2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7568 -5.1818 1.2789 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6853 -3.5227 2.5412 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7732 -4.2357 3.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4060 -4.7571 4.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4437 -5.8495 4.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6142 -5.9714 5.8321 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3120 -6.6908 3.7892 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1934 -3.0012 1.2536 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4713 -2.5053 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8578 -2.6533 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1623 -2.4957 3.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7336 -1.6294 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6067 -0.7930 2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9748 -3.1873 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7315 -0.9514 3.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6183 0.7300 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6987 1.6193 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0476 2.8203 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3335 1.5300 3.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5064 2.5962 5.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5823 4.4820 7.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7018 5.5605 4.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5018 4.5477 2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9785 2.2828 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7620 2.4113 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7889 4.7433 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9822 2.9332 -3.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0033 4.3706 -3.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2913 4.6073 -3.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5863 4.8381 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0186 0.8838 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4969 1.5659 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 4.0681 -3.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1864 3.2512 -5.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1824 0.9923 -4.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4538 0.2446 -7.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4576 -0.7110 -6.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2288 0.5847 -4.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0488 -1.0609 -3.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1524 -1.4026 -5.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8311 -2.5561 -5.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0974 -3.1360 -4.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2336 -1.8847 -2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9870 -1.0909 -3.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2055 -4.1115 -3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1902 -3.0888 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0977 -2.2428 -4.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0576 -3.4911 -5.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1664 -5.2685 -3.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1902 -4.2968 -4.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3534 -4.2768 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8242 -4.8980 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6589 -2.7618 -3.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1477 -1.9096 -2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8419 -3.4310 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1914 -2.6596 -0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8933 -1.5295 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3506 -0.5207 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0377 -1.1317 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4849 -2.1046 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2869 0.9445 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8142 -0.0035 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6040 -0.4419 3.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8018 -0.0616 3.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9843 1.2248 2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7380 2.3450 -3.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4806 2.9852 -6.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9369 4.2804 -5.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2444 1.2250 -5.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2326 2.1959 -4.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4060 1.0747 -3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2308 1.3645 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4416 0.4989 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6098 1.0449 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7742 0.3769 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7549 0.7017 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0330 2.0345 1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1417 3.7191 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6591 4.1600 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6296 4.2318 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5235 3.1137 -2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2861 1.3858 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8652 4.1702 -3.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1515 6.0641 -5.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9752 4.5204 -6.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6085 4.9756 -5.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4082 5.9736 -3.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0090 3.5279 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1443 5.2263 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3356 5.2665 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4606 4.6307 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2723 0.2081 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7471 2.0557 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9966 0.8560 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2068 3.5141 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4425 2.3313 1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7985 5.3726 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0532 4.6454 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2441 1.2290 2.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3316 -1.6424 3.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7319 -1.8487 5.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3674 -4.1675 5.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1243 -3.1021 5.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2594 -4.3286 4.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6777 -2.2670 5.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7545 -5.0193 4.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8216 -7.2311 4.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4360 -6.8458 5.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7193 -6.8144 3.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4754 -4.9807 2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3097 -5.7902 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2931 -3.8619 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5992 -3.8414 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8686 -2.9911 4.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9725 -0.8484 4.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0491 -3.3343 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -2.2370 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 -3.9737 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6747 -2.4716 3.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0191 -3.6551 4.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 -5.4799 3.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4151 -2.6523 3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0997 -5.1679 2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7263 -3.6487 3.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3166 -4.9703 5.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9259 -3.9013 5.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0143 -6.4446 6.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6382 -5.6251 5.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4860 -3.0357 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 2 0
7 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
20 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
37 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 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
61 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
57 71 1 0
71 72 1 0
31 73 1 0
73 74 1 0
73 75 1 0
27 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
79 80 2 0
79 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
84 86 2 0
81 87 1 0
87 88 1 0
88 89 2 0
88 90 1 0
90 91 1 0
91 92 1 0
91 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
96 99 1 0
99100 1 0
99101 1 0
101102 1 0
101103 1 0
103104 1 0
90105 1 0
105106 1 0
105107 1 0
107108 2 0
107109 1 0
109110 1 0
110111 1 0
111112 2 0
111113 1 0
113114 1 0
114115 1 0
115116 1 0
116117 1 0
116118 2 0
113119 1 0
119120 1 0
120121 2 0
120 3 1 0
16 10 1 0
71 52 1 0
103 94 1 0
69 59 1 0
1122 1 0
1123 1 0
1124 1 0
2125 1 0
4126 1 0
7127 1 6
8128 1 6
9129 1 0
11130 1 0
12131 1 0
14132 1 0
15133 1 0
16134 1 0
17135 1 0
20136 1 6
21137 1 6
22138 1 0
22139 1 0
22140 1 0
23141 1 0
24142 1 0
27143 1 1
28144 1 0
31145 1 6
32146 1 0
35147 1 6
36148 1 0
37149 1 1
38150 1 0
38151 1 0
39152 1 0
39153 1 0
40154 1 0
40155 1 0
41156 1 0
41157 1 0
42158 1 0
42159 1 0
43160 1 0
43161 1 0
44162 1 0
44163 1 0
45164 1 0
45165 1 0
46166 1 0
46167 1 0
47168 1 0
47169 1 0
48170 1 0
48171 1 0
49172 1 0
49173 1 0
50174 1 0
50175 1 0
50176 1 0
52177 1 1
54178 1 0
54179 1 0
55180 1 6
56181 1 0
57182 1 1
59183 1 1
61184 1 6
64185 1 0
65186 1 6
66187 1 0
67188 1 1
68189 1 0
69190 1 6
70191 1 0
71192 1 1
72193 1 0
73194 1 1
74195 1 0
74196 1 0
74197 1 0
75198 1 0
76199 1 1
77200 1 0
77201 1 0
77202 1 0
81203 1 6
82204 1 0
82205 1 0
83206 1 0
83207 1 0
85208 1 0
85209 1 0
87210 1 0
90211 1 1
91212 1 1
92213 1 0
92214 1 0
92215 1 0
94216 1 1
96217 1 1
97218 1 0
97219 1 0
98220 1 0
99221 1 1
100222 1 0
101223 1 6
102224 1 0
103225 1 1
104226 1 0
106227 1 0
106228 1 0
106229 1 0
109230 1 0
109231 1 0
110232 1 0
113233 1 1
114234 1 0
114235 1 0
115236 1 0
115237 1 0
117238 1 0
117239 1 0
119240 1 0
M END
PDB for NP0012964 (Balticidin D)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -10.855 -1.800 2.601 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.745 -2.336 1.792 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.469 -1.851 1.814 0.00 0.00 C+0 HETATM 4 N UNK 0 -8.268 -0.752 2.692 0.00 0.00 N+0 HETATM 5 C UNK 0 -7.598 0.466 2.496 0.00 0.00 C+0 HETATM 6 O UNK 0 -6.907 0.871 3.498 0.00 0.00 O+0 HETATM 7 C UNK 0 -7.581 1.349 1.303 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.802 2.297 1.359 0.00 0.00 C+0 HETATM 9 O UNK 0 -8.828 3.198 0.337 0.00 0.00 O+0 HETATM 10 C UNK 0 -8.893 2.983 2.676 0.00 0.00 C+0 HETATM 11 C UNK 0 -9.741 2.432 3.614 0.00 0.00 C+0 HETATM 12 C UNK 0 -9.836 3.023 4.855 0.00 0.00 C+0 HETATM 13 C UNK 0 -9.117 4.146 5.196 0.00 0.00 C+0 HETATM 14 O UNK 0 -9.204 4.748 6.446 0.00 0.00 O+0 HETATM 15 C UNK 0 -8.278 4.669 4.225 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.162 4.102 2.979 0.00 0.00 C+0 HETATM 17 N UNK 0 -6.447 2.227 1.352 0.00 0.00 N+0 HETATM 18 C UNK 0 -5.865 3.022 0.370 0.00 0.00 C+0 HETATM 19 O UNK 0 -5.347 4.138 0.787 0.00 0.00 O+0 HETATM 20 C UNK 0 -5.730 2.813 -1.075 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.706 4.159 -1.781 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.978 4.029 -3.246 0.00 0.00 C+0 HETATM 23 O UNK 0 -6.764 4.904 -1.232 0.00 0.00 O+0 HETATM 24 N UNK 0 -4.704 1.907 -1.508 0.00 0.00 N+0 HETATM 25 C UNK 0 -3.486 2.004 -2.121 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.448 1.540 -3.351 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.145 2.503 -1.765 0.00 0.00 C+0 HETATM 28 N UNK 0 -1.462 3.119 -2.916 0.00 0.00 N+0 HETATM 29 C UNK 0 -0.439 2.504 -3.606 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.143 1.302 -3.154 0.00 0.00 O+0 HETATM 31 C UNK 0 0.388 2.928 -4.747 0.00 0.00 C+0 HETATM 32 N UNK 0 1.278 1.912 -5.167 0.00 0.00 N+0 HETATM 33 C UNK 0 2.239 1.722 -6.153 0.00 0.00 C+0 HETATM 34 O UNK 0 2.556 2.592 -6.977 0.00 0.00 O+0 HETATM 35 C UNK 0 2.943 0.365 -6.223 0.00 0.00 C+0 HETATM 36 O UNK 0 1.963 -0.612 -6.013 0.00 0.00 O+0 HETATM 37 C UNK 0 3.866 0.246 -5.001 0.00 0.00 C+0 HETATM 38 C UNK 0 4.401 -1.116 -4.785 0.00 0.00 C+0 HETATM 39 C UNK 0 3.429 -2.221 -4.544 0.00 0.00 C+0 HETATM 40 C UNK 0 2.609 -2.039 -3.315 0.00 0.00 C+0 HETATM 41 C UNK 0 1.617 -3.143 -3.092 0.00 0.00 C+0 HETATM 42 C UNK 0 0.578 -3.208 -4.187 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.415 -4.349 -3.891 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.022 -4.104 -2.535 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.759 -2.784 -2.428 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.123 -2.651 -0.967 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.865 -1.311 -0.794 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.037 -1.157 0.698 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.746 0.063 1.160 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.788 0.171 2.670 0.00 0.00 C+0 HETATM 51 O UNK 0 4.932 1.130 -5.040 0.00 0.00 O+0 HETATM 52 C UNK 0 4.791 2.265 -4.300 0.00 0.00 C+0 HETATM 53 O UNK 0 5.183 3.348 -5.050 0.00 0.00 O+0 HETATM 54 C UNK 0 6.480 3.260 -5.512 0.00 0.00 C+0 HETATM 55 C UNK 0 7.349 2.236 -4.838 0.00 0.00 C+0 HETATM 56 O UNK 0 8.699 2.601 -5.026 0.00 0.00 O+0 HETATM 57 C UNK 0 7.129 2.082 -3.383 0.00 0.00 C+0 HETATM 58 O UNK 0 7.862 2.996 -2.620 0.00 0.00 O+0 HETATM 59 C UNK 0 8.512 2.425 -1.546 0.00 0.00 C+0 HETATM 60 O UNK 0 9.909 2.457 -1.631 0.00 0.00 O+0 HETATM 61 C UNK 0 10.391 1.427 -0.809 0.00 0.00 C+0 HETATM 62 C UNK 0 11.801 1.745 -0.388 0.00 0.00 C+0 HETATM 63 O UNK 0 12.366 2.791 -0.783 0.00 0.00 O+0 HETATM 64 O UNK 0 12.493 0.881 0.443 0.00 0.00 O+0 HETATM 65 C UNK 0 9.543 1.164 0.391 0.00 0.00 C+0 HETATM 66 O UNK 0 10.303 0.699 1.470 0.00 0.00 O+0 HETATM 67 C UNK 0 8.806 2.400 0.886 0.00 0.00 C+0 HETATM 68 O UNK 0 9.678 3.191 1.601 0.00 0.00 O+0 HETATM 69 C UNK 0 8.163 3.144 -0.257 0.00 0.00 C+0 HETATM 70 O UNK 0 6.809 3.284 -0.057 0.00 0.00 O+0 HETATM 71 C UNK 0 5.641 2.195 -3.028 0.00 0.00 C+0 HETATM 72 O UNK 0 5.255 1.123 -2.251 0.00 0.00 O+0 HETATM 73 C UNK 0 1.116 4.247 -4.399 0.00 0.00 C+0 HETATM 74 C UNK 0 1.522 4.995 -5.668 0.00 0.00 C+0 HETATM 75 O UNK 0 0.048 5.060 -3.913 0.00 0.00 O+0 HETATM 76 C UNK 0 -1.981 3.284 -0.530 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.458 4.686 -0.938 0.00 0.00 C+0 HETATM 78 O UNK 0 -1.099 2.875 0.416 0.00 0.00 O+0 HETATM 79 C UNK 0 -0.750 2.034 1.355 0.00 0.00 C+0 HETATM 80 O UNK 0 -1.151 2.046 2.547 0.00 0.00 O+0 HETATM 81 C UNK 0 0.228 0.922 1.050 0.00 0.00 C+0 HETATM 82 C UNK 0 1.265 1.604 0.110 0.00 0.00 C+0 HETATM 83 C UNK 0 1.920 2.771 0.856 0.00 0.00 C+0 HETATM 84 C UNK 0 2.899 3.455 -0.030 0.00 0.00 C+0 HETATM 85 N UNK 0 3.648 4.580 0.399 0.00 0.00 N+0 HETATM 86 O UNK 0 3.068 3.030 -1.188 0.00 0.00 O+0 HETATM 87 N UNK 0 0.932 0.421 2.195 0.00 0.00 N+0 HETATM 88 C UNK 0 1.301 -0.853 2.611 0.00 0.00 C+0 HETATM 89 O UNK 0 2.524 -1.203 2.345 0.00 0.00 O+0 HETATM 90 C UNK 0 0.604 -1.950 3.316 0.00 0.00 C+0 HETATM 91 C UNK 0 1.483 -2.576 4.351 0.00 0.00 C+0 HETATM 92 C UNK 0 0.666 -3.634 5.154 0.00 0.00 C+0 HETATM 93 O UNK 0 2.593 -3.190 3.839 0.00 0.00 O+0 HETATM 94 C UNK 0 3.775 -2.981 4.489 0.00 0.00 C+0 HETATM 95 O UNK 0 3.979 -4.226 5.198 0.00 0.00 O+0 HETATM 96 C UNK 0 4.674 -5.128 4.422 0.00 0.00 C+0 HETATM 97 C UNK 0 4.268 -6.570 4.711 0.00 0.00 C+0 HETATM 98 O UNK 0 2.905 -6.776 4.452 0.00 0.00 O+0 HETATM 99 C UNK 0 4.524 -4.918 2.936 0.00 0.00 C+0 HETATM 100 O UNK 0 5.208 -5.950 2.300 0.00 0.00 O+0 HETATM 101 C UNK 0 5.208 -3.617 2.541 0.00 0.00 C+0 HETATM 102 O UNK 0 4.753 -3.116 1.350 0.00 0.00 O+0 HETATM 103 C UNK 0 5.006 -2.692 3.725 0.00 0.00 C+0 HETATM 104 O UNK 0 5.243 -1.381 3.451 0.00 0.00 O+0 HETATM 105 N UNK 0 0.113 -2.963 2.364 0.00 0.00 N+0 HETATM 106 C UNK 0 1.039 -3.163 1.237 0.00 0.00 C+0 HETATM 107 C UNK 0 -1.048 -3.700 2.422 0.00 0.00 C+0 HETATM 108 O UNK 0 -1.097 -4.763 1.676 0.00 0.00 O+0 HETATM 109 C UNK 0 -2.296 -3.492 3.206 0.00 0.00 C+0 HETATM 110 N UNK 0 -3.302 -4.503 2.906 0.00 0.00 N+0 HETATM 111 C UNK 0 -4.529 -4.392 2.290 0.00 0.00 C+0 HETATM 112 O UNK 0 -4.757 -5.182 1.279 0.00 0.00 O+0 HETATM 113 C UNK 0 -5.685 -3.523 2.541 0.00 0.00 C+0 HETATM 114 C UNK 0 -6.773 -4.236 3.273 0.00 0.00 C+0 HETATM 115 C UNK 0 -6.406 -4.757 4.613 0.00 0.00 C+0 HETATM 116 C UNK 0 -5.444 -5.849 4.682 0.00 0.00 C+0 HETATM 117 N UNK 0 -4.614 -5.971 5.832 0.00 0.00 N+0 HETATM 118 O UNK 0 -5.312 -6.691 3.789 0.00 0.00 O+0 HETATM 119 N UNK 0 -6.193 -3.001 1.254 0.00 0.00 N+0 HETATM 120 C UNK 0 -7.471 -2.505 0.986 0.00 0.00 C+0 HETATM 121 O UNK 0 -7.858 -2.653 -0.242 0.00 0.00 O+0 HETATM 122 H UNK 0 -11.162 -2.496 3.414 0.00 0.00 H+0 HETATM 123 H UNK 0 -11.734 -1.629 1.914 0.00 0.00 H+0 HETATM 124 H UNK 0 -10.607 -0.793 2.976 0.00 0.00 H+0 HETATM 125 H UNK 0 -9.975 -3.187 1.116 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.732 -0.951 3.658 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.618 0.730 0.394 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.699 1.619 1.232 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.048 2.820 -0.551 0.00 0.00 H+0 HETATM 130 H UNK 0 -10.334 1.530 3.373 0.00 0.00 H+0 HETATM 131 H UNK 0 -10.506 2.596 5.593 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.582 4.482 7.220 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.702 5.561 4.494 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.502 4.548 2.244 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.979 2.283 2.317 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.762 2.411 -1.382 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.789 4.743 -1.548 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.982 2.933 -3.479 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.003 4.371 -3.517 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.291 4.607 -3.890 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.586 4.838 -1.777 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.019 0.884 -1.294 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.497 1.566 -1.603 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.817 4.068 -3.203 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.186 3.251 -5.664 0.00 0.00 H+0 HETATM 146 H UNK 0 1.182 0.992 -4.530 0.00 0.00 H+0 HETATM 147 H UNK 0 3.454 0.245 -7.116 0.00 0.00 H+0 HETATM 148 H UNK 0 1.458 -0.711 -6.845 0.00 0.00 H+0 HETATM 149 H UNK 0 3.229 0.585 -4.132 0.00 0.00 H+0 HETATM 150 H UNK 0 5.049 -1.061 -3.856 0.00 0.00 H+0 HETATM 151 H UNK 0 5.152 -1.403 -5.579 0.00 0.00 H+0 HETATM 152 H UNK 0 2.831 -2.556 -5.382 0.00 0.00 H+0 HETATM 153 H UNK 0 4.097 -3.136 -4.320 0.00 0.00 H+0 HETATM 154 H UNK 0 3.234 -1.885 -2.401 0.00 0.00 H+0 HETATM 155 H UNK 0 1.987 -1.091 -3.364 0.00 0.00 H+0 HETATM 156 H UNK 0 2.205 -4.112 -3.108 0.00 0.00 H+0 HETATM 157 H UNK 0 1.190 -3.089 -2.067 0.00 0.00 H+0 HETATM 158 H UNK 0 0.098 -2.243 -4.298 0.00 0.00 H+0 HETATM 159 H UNK 0 1.058 -3.491 -5.136 0.00 0.00 H+0 HETATM 160 H UNK 0 0.166 -5.269 -3.849 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.190 -4.297 -4.652 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.353 -4.277 -1.692 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.824 -4.898 -2.432 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.659 -2.762 -3.075 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.148 -1.910 -2.706 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.842 -3.431 -0.677 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.191 -2.660 -0.402 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.893 -1.530 -1.200 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.351 -0.521 -1.310 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.038 -1.132 1.200 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.485 -2.105 1.024 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.287 0.945 0.749 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.814 -0.004 0.860 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.604 -0.442 3.080 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.802 -0.062 3.123 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.984 1.225 2.941 0.00 0.00 H+0 HETATM 177 H UNK 0 3.738 2.345 -3.997 0.00 0.00 H+0 HETATM 178 H UNK 0 6.481 2.985 -6.609 0.00 0.00 H+0 HETATM 179 H UNK 0 6.937 4.280 -5.390 0.00 0.00 H+0 HETATM 180 H UNK 0 7.244 1.225 -5.314 0.00 0.00 H+0 HETATM 181 H UNK 0 9.233 2.196 -4.277 0.00 0.00 H+0 HETATM 182 H UNK 0 7.406 1.075 -3.017 0.00 0.00 H+0 HETATM 183 H UNK 0 8.231 1.365 -1.480 0.00 0.00 H+0 HETATM 184 H UNK 0 10.442 0.499 -1.409 0.00 0.00 H+0 HETATM 185 H UNK 0 12.610 1.045 1.440 0.00 0.00 H+0 HETATM 186 H UNK 0 8.774 0.377 0.215 0.00 0.00 H+0 HETATM 187 H UNK 0 9.755 0.702 2.295 0.00 0.00 H+0 HETATM 188 H UNK 0 8.033 2.034 1.613 0.00 0.00 H+0 HETATM 189 H UNK 0 9.142 3.719 2.256 0.00 0.00 H+0 HETATM 190 H UNK 0 8.659 4.160 -0.341 0.00 0.00 H+0 HETATM 191 H UNK 0 6.630 4.232 0.188 0.00 0.00 H+0 HETATM 192 H UNK 0 5.524 3.114 -2.436 0.00 0.00 H+0 HETATM 193 H UNK 0 5.286 1.386 -1.304 0.00 0.00 H+0 HETATM 194 H UNK 0 1.865 4.170 -3.654 0.00 0.00 H+0 HETATM 195 H UNK 0 1.151 6.064 -5.656 0.00 0.00 H+0 HETATM 196 H UNK 0 0.975 4.520 -6.496 0.00 0.00 H+0 HETATM 197 H UNK 0 2.608 4.976 -5.792 0.00 0.00 H+0 HETATM 198 H UNK 0 0.408 5.974 -3.837 0.00 0.00 H+0 HETATM 199 H UNK 0 -3.009 3.528 -0.170 0.00 0.00 H+0 HETATM 200 H UNK 0 -2.144 5.226 -1.571 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.336 5.266 0.035 0.00 0.00 H+0 HETATM 202 H UNK 0 -0.461 4.631 -1.350 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.272 0.208 0.415 0.00 0.00 H+0 HETATM 204 H UNK 0 0.747 2.056 -0.730 0.00 0.00 H+0 HETATM 205 H UNK 0 1.997 0.856 -0.180 0.00 0.00 H+0 HETATM 206 H UNK 0 1.207 3.514 1.216 0.00 0.00 H+0 HETATM 207 H UNK 0 2.442 2.331 1.738 0.00 0.00 H+0 HETATM 208 H UNK 0 3.799 5.373 -0.263 0.00 0.00 H+0 HETATM 209 H UNK 0 4.053 4.645 1.352 0.00 0.00 H+0 HETATM 210 H UNK 0 1.244 1.229 2.844 0.00 0.00 H+0 HETATM 211 H UNK 0 -0.332 -1.642 3.842 0.00 0.00 H+0 HETATM 212 H UNK 0 1.732 -1.849 5.141 0.00 0.00 H+0 HETATM 213 H UNK 0 1.367 -4.168 5.816 0.00 0.00 H+0 HETATM 214 H UNK 0 -0.124 -3.102 5.713 0.00 0.00 H+0 HETATM 215 H UNK 0 0.259 -4.329 4.425 0.00 0.00 H+0 HETATM 216 H UNK 0 3.678 -2.267 5.342 0.00 0.00 H+0 HETATM 217 H UNK 0 5.755 -5.019 4.645 0.00 0.00 H+0 HETATM 218 H UNK 0 4.822 -7.231 4.024 0.00 0.00 H+0 HETATM 219 H UNK 0 4.436 -6.846 5.758 0.00 0.00 H+0 HETATM 220 H UNK 0 2.719 -6.814 3.470 0.00 0.00 H+0 HETATM 221 H UNK 0 3.475 -4.981 2.616 0.00 0.00 H+0 HETATM 222 H UNK 0 5.310 -5.790 1.328 0.00 0.00 H+0 HETATM 223 H UNK 0 6.293 -3.862 2.406 0.00 0.00 H+0 HETATM 224 H UNK 0 4.599 -3.841 0.684 0.00 0.00 H+0 HETATM 225 H UNK 0 5.869 -2.991 4.431 0.00 0.00 H+0 HETATM 226 H UNK 0 4.973 -0.848 4.241 0.00 0.00 H+0 HETATM 227 H UNK 0 2.049 -3.334 1.595 0.00 0.00 H+0 HETATM 228 H UNK 0 0.980 -2.237 0.624 0.00 0.00 H+0 HETATM 229 H UNK 0 0.703 -3.974 0.568 0.00 0.00 H+0 HETATM 230 H UNK 0 -2.675 -2.472 3.208 0.00 0.00 H+0 HETATM 231 H UNK 0 -2.019 -3.655 4.300 0.00 0.00 H+0 HETATM 232 H UNK 0 -2.997 -5.480 3.222 0.00 0.00 H+0 HETATM 233 H UNK 0 -5.415 -2.652 3.198 0.00 0.00 H+0 HETATM 234 H UNK 0 -7.100 -5.168 2.681 0.00 0.00 H+0 HETATM 235 H UNK 0 -7.726 -3.649 3.294 0.00 0.00 H+0 HETATM 236 H UNK 0 -7.317 -4.970 5.250 0.00 0.00 H+0 HETATM 237 H UNK 0 -5.926 -3.901 5.210 0.00 0.00 H+0 HETATM 238 H UNK 0 -5.014 -6.445 6.670 0.00 0.00 H+0 HETATM 239 H UNK 0 -3.638 -5.625 5.900 0.00 0.00 H+0 HETATM 240 H UNK 0 -5.486 -3.036 0.459 0.00 0.00 H+0 CONECT 1 2 122 123 124 CONECT 2 1 3 125 CONECT 3 2 4 120 CONECT 4 3 5 126 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 17 127 CONECT 8 7 9 10 128 CONECT 9 8 129 CONECT 10 8 11 16 CONECT 11 10 12 130 CONECT 12 11 13 131 CONECT 13 12 14 15 CONECT 14 13 132 CONECT 15 13 16 133 CONECT 16 15 10 134 CONECT 17 7 18 135 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 24 136 CONECT 21 20 22 23 137 CONECT 22 21 138 139 140 CONECT 23 21 141 CONECT 24 20 25 142 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 76 143 CONECT 28 27 29 144 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 73 145 CONECT 32 31 33 146 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 37 147 CONECT 36 35 148 CONECT 37 35 38 51 149 CONECT 38 37 39 150 151 CONECT 39 38 40 152 153 CONECT 40 39 41 154 155 CONECT 41 40 42 156 157 CONECT 42 41 43 158 159 CONECT 43 42 44 160 161 CONECT 44 43 45 162 163 CONECT 45 44 46 164 165 CONECT 46 45 47 166 167 CONECT 47 46 48 168 169 CONECT 48 47 49 170 171 CONECT 49 48 50 172 173 CONECT 50 49 174 175 176 CONECT 51 37 52 CONECT 52 51 53 71 177 CONECT 53 52 54 CONECT 54 53 55 178 179 CONECT 55 54 56 57 180 CONECT 56 55 181 CONECT 57 55 58 71 182 CONECT 58 57 59 CONECT 59 58 60 69 183 CONECT 60 59 61 CONECT 61 60 62 65 184 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 185 CONECT 65 61 66 67 186 CONECT 66 65 187 CONECT 67 65 68 69 188 CONECT 68 67 189 CONECT 69 67 70 59 190 CONECT 70 69 191 CONECT 71 57 72 52 192 CONECT 72 71 193 CONECT 73 31 74 75 194 CONECT 74 73 195 196 197 CONECT 75 73 198 CONECT 76 27 77 78 199 CONECT 77 76 200 201 202 CONECT 78 76 79 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 87 203 CONECT 82 81 83 204 205 CONECT 83 82 84 206 207 CONECT 84 83 85 86 CONECT 85 84 208 209 CONECT 86 84 CONECT 87 81 88 210 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 91 105 211 CONECT 91 90 92 93 212 CONECT 92 91 213 214 215 CONECT 93 91 94 CONECT 94 93 95 103 216 CONECT 95 94 96 CONECT 96 95 97 99 217 CONECT 97 96 98 218 219 CONECT 98 97 220 CONECT 99 96 100 101 221 CONECT 100 99 222 CONECT 101 99 102 103 223 CONECT 102 101 224 CONECT 103 101 104 94 225 CONECT 104 103 226 CONECT 105 90 106 107 CONECT 106 105 227 228 229 CONECT 107 105 108 109 CONECT 108 107 CONECT 109 107 110 230 231 CONECT 110 109 111 232 CONECT 111 110 112 113 CONECT 112 111 CONECT 113 111 114 119 233 CONECT 114 113 115 234 235 CONECT 115 114 116 236 237 CONECT 116 115 117 118 CONECT 117 116 238 239 CONECT 118 116 CONECT 119 113 120 240 CONECT 120 119 121 3 CONECT 121 120 CONECT 122 1 CONECT 123 1 CONECT 124 1 CONECT 125 2 CONECT 126 4 CONECT 127 7 CONECT 128 8 CONECT 129 9 CONECT 130 11 CONECT 131 12 CONECT 132 14 CONECT 133 15 CONECT 134 16 CONECT 135 17 CONECT 136 20 CONECT 137 21 CONECT 138 22 CONECT 139 22 CONECT 140 22 CONECT 141 23 CONECT 142 24 CONECT 143 27 CONECT 144 28 CONECT 145 31 CONECT 146 32 CONECT 147 35 CONECT 148 36 CONECT 149 37 CONECT 150 38 CONECT 151 38 CONECT 152 39 CONECT 153 39 CONECT 154 40 CONECT 155 40 CONECT 156 41 CONECT 157 41 CONECT 158 42 CONECT 159 42 CONECT 160 43 CONECT 161 43 CONECT 162 44 CONECT 163 44 CONECT 164 45 CONECT 165 45 CONECT 166 46 CONECT 167 46 CONECT 168 47 CONECT 169 47 CONECT 170 48 CONECT 171 48 CONECT 172 49 CONECT 173 49 CONECT 174 50 CONECT 175 50 CONECT 176 50 CONECT 177 52 CONECT 178 54 CONECT 179 54 CONECT 180 55 CONECT 181 56 CONECT 182 57 CONECT 183 59 CONECT 184 61 CONECT 185 64 CONECT 186 65 CONECT 187 66 CONECT 188 67 CONECT 189 68 CONECT 190 69 CONECT 191 70 CONECT 192 71 CONECT 193 72 CONECT 194 73 CONECT 195 74 CONECT 196 74 CONECT 197 74 CONECT 198 75 CONECT 199 76 CONECT 200 77 CONECT 201 77 CONECT 202 77 CONECT 203 81 CONECT 204 82 CONECT 205 82 CONECT 206 83 CONECT 207 83 CONECT 208 85 CONECT 209 85 CONECT 210 87 CONECT 211 90 CONECT 212 91 CONECT 213 92 CONECT 214 92 CONECT 215 92 CONECT 216 94 CONECT 217 96 CONECT 218 97 CONECT 219 97 CONECT 220 98 CONECT 221 99 CONECT 222 100 CONECT 223 101 CONECT 224 102 CONECT 225 103 CONECT 226 104 CONECT 227 106 CONECT 228 106 CONECT 229 106 CONECT 230 109 CONECT 231 109 CONECT 232 110 CONECT 233 113 CONECT 234 114 CONECT 235 114 CONECT 236 115 CONECT 237 115 CONECT 238 117 CONECT 239 117 CONECT 240 119 MASTER 0 0 0 0 0 0 0 0 240 0 488 0 END SMILES for NP0012964 (Balticidin D)[H]OC(=O)[C@]1([H])O[C@]([H])(O[C@]2([H])[C@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]3([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])\C(=C(\[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[C@@]3([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0012964 (Balticidin D)InChI=1S/C75H119N11O35/c1-8-10-11-12-13-14-15-16-17-18-19-20-42(118-73-60(103)61(41(91)31-115-73)120-75-59(102)56(99)57(100)62(121-75)71(112)113)54(97)70(111)83-48(33(4)89)65(106)84-49-34(5)116-72(114)40(26-28-45(77)93)81-69(110)51(35(6)117-74-58(101)55(98)53(96)43(30-87)119-74)86(7)46(94)29-78-63(104)39(25-27-44(76)92)80-64(105)38(9-2)79-68(109)50(52(95)36-21-23-37(90)24-22-36)85-66(107)47(32(3)88)82-67(49)108/h9,21-24,32-35,39-43,47-62,73-75,87-91,95-103H,8,10-20,25-31H2,1-7H3,(H2,76,92)(H2,77,93)(H,78,104)(H,79,109)(H,80,105)(H,81,110)(H,82,108)(H,83,111)(H,84,106)(H,85,107)(H,112,113)/b38-9-/t32-,33-,34+,35-,39+,40-,41-,42-,43+,47-,48-,49+,50-,51+,52-,53+,54-,55-,56-,57+,58-,59+,60+,61-,62-,73+,74+,75+/m1/s1 3D Structure for NP0012964 (Balticidin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C75H119N11O35 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1734.8190 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1733.78700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4R,5S,6S)-6-{[(2S,3S,4R,5R)-2-{[(1R,2R)-1-{[(1R,2R)-1-{[(3R,6S,12S,15Z,18R,21R,24S,25S)-3,12-bis(2-carbamoylethyl)-15-ethylidene-18-[(R)-hydroxy(4-hydroxyphenyl)methyl]-21-[(1R)-1-hydroxyethyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[(1R)-1-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-1-hydroxypentadecan-2-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,4R,5S,6S)-6-{[(2S,3S,4R,5R)-2-{[(1R,2R)-1-{[(1R,2R)-1-{[(3R,6S,12S,15Z,18R,21R,24S,25S)-3,12-bis(2-carbamoylethyl)-15-ethylidene-18-[(R)-hydroxy(4-hydroxyphenyl)methyl]-21-[(1R)-1-hydroxyethyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[(1R)-1-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-1-hydroxypentadecan-2-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCC(O[C@@H]1OC[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C(O)=O)[C@@H]1O)C(O)C(=O)NC(C(C)O)C(=O)NC1C(C)OC(=O)[C@@H](CCC(N)=O)NC(=O)C(C(C)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)\C(NC(=O)C(NC(=O)C(NC1=O)C(C)O)C(O)C1=CC=C(O)C=C1)=C\C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C75H119N11O35/c1-8-10-11-12-13-14-15-16-17-18-19-20-42(118-73-60(103)61(41(91)31-115-73)120-75-59(102)56(99)57(100)62(121-75)71(112)113)54(97)70(111)83-48(33(4)89)65(106)84-49-34(5)116-72(114)40(26-28-45(77)93)81-69(110)51(35(6)117-74-58(101)55(98)53(96)43(30-87)119-74)86(7)46(94)29-78-63(104)39(25-27-44(76)92)80-64(105)38(9-2)79-68(109)50(52(95)36-21-23-37(90)24-22-36)85-66(107)47(32(3)88)82-67(49)108/h9,21-24,32-35,39-43,47-62,73-75,87-91,95-103H,8,10-20,25-31H2,1-7H3,(H2,76,92)(H2,77,93)(H,78,104)(H,79,109)(H,80,105)(H,81,110)(H,82,108)(H,83,111)(H,84,106)(H,85,107)(H,112,113)/b38-9-/t32?,33?,34?,35?,39-,40+,41+,42?,43-,47?,48?,49?,50?,51?,52?,53-,54?,55+,56+,57-,58+,59-,60-,61+,62+,73-,74-,75-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SVWZKSCWSWYLPR-GGBPWVLZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic glycodepsipeptides. These are peptidomimetic containing a glycodepisipeptide backbone that lies in a cyclic moiety. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic glycodepsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027346 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683690 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
