Showing NP-Card for Lariatin A (NP0006416)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:26:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:54:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006416 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lariatin A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lariatin A is found in Rhodococcus. Lariatin A was first documented in 2006 (PMID: 16756302). Based on a literature review very few articles have been published on (2S)-1-[(2S)-6-amino-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-{[(2S)-2-{[(2S)-2-({[(5S,8S,11S,14S,17S,20S)-20-(3-carbamimidamidopropyl)-3,6,9,12,15,18,21,26-octahydroxy-8-[2-(C-hydroxycarbonimidoyl)ethyl]-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-14-(propan-2-yl)-1,4,7,10,13,16,19,22-octaazacyclohexacosa-1(26),3,6,9,12,15,18,21-octaen-23-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylpentylidene]amino}hexanoyl]pyrrolidine-2-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006416 (Lariatin A)
Mrv1652307012119053D
289294 0 0 0 0 999 V2000
2.7222 8.7730 -4.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5479 7.9755 -4.8114 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6525 7.6007 -3.6503 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4056 6.7506 -2.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7359 7.2187 -4.0008 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5384 6.9136 -2.8522 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.2780 6.6281 -1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7931 6.1844 -0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7932 6.7638 -1.6787 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2409 5.5350 -1.1308 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4893 5.0884 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5321 5.7728 -0.6115 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6374 3.6735 -0.1916 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5692 3.0431 -1.2682 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7833 1.6125 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8528 0.9551 -1.7509 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1043 0.8956 -0.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2168 3.5710 1.0887 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3494 3.0223 1.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2663 2.4752 1.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5167 3.0556 3.1672 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2564 2.2540 3.6422 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2681 2.0057 4.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6195 2.2531 3.5438 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9889 1.8855 4.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3752 2.2486 5.8486 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2063 0.9588 4.9990 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2163 1.6435 5.8181 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7846 2.0593 7.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2427 3.2895 7.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9755 3.2921 8.7932 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3319 2.1035 9.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8311 1.3482 8.2923 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6377 -0.2317 5.7383 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9646 -1.1423 4.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9367 -0.7943 3.6409 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3115 -2.3890 5.2059 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6346 -2.8836 3.9503 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6130 -2.0859 3.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3981 -1.0322 4.2133 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7600 -2.1843 2.2725 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4212 -1.7809 2.7800 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5569 -0.8676 2.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6561 -0.3534 1.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3498 -0.4829 3.0652 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6345 1.0349 3.2533 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8403 1.7504 4.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9961 1.4012 5.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5604 2.4487 5.9229 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1228 3.5274 5.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0167 4.8721 5.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7089 5.8213 5.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5110 5.4652 4.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6201 4.1213 3.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9180 3.1747 4.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1177 -0.7326 2.5014 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1036 -0.0910 2.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4223 1.0617 2.6838 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2878 -0.8945 1.7496 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5694 -1.8931 2.9018 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8152 -3.2844 2.4824 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4161 -4.1625 3.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4211 -3.8371 4.3976 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0641 -5.3529 4.0358 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8899 -6.0958 3.1551 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7165 -7.5663 3.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5405 -7.9479 3.5897 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7257 -8.4938 3.0600 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1093 -8.3732 3.3839 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3260 -9.3790 4.5591 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6404 -9.3406 4.9946 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1121 -8.7236 2.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2825 -8.9497 2.8734 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0478 -8.8639 0.9853 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3209 -8.1339 0.0080 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9454 -8.5125 -0.3532 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6299 -9.8571 -0.9236 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8438 -11.0328 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0505 -12.2063 -0.4082 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6486 -11.1342 0.8142 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3865 -6.6437 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8133 -6.3369 1.4453 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0165 -5.6287 -0.5602 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2771 -5.4469 -1.9526 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2116 -4.5510 -2.5789 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8351 -5.1779 -2.5164 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8502 -4.1754 -3.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7947 -6.3729 -3.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6172 -5.0189 -2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1443 -5.6917 -3.3164 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4528 -4.0207 -1.8646 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6639 -3.5978 -0.4977 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4833 -4.7528 0.1382 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7944 -4.8144 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7777 -4.4433 1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4074 -2.3280 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6720 -2.4623 -0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9554 -1.0136 -0.4458 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1047 -0.4151 -1.4356 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8274 -0.1599 -2.7633 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9398 0.7648 -2.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1895 0.4926 -2.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2341 1.4225 -2.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9669 2.7187 -2.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9722 3.6968 -2.7942 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6953 3.0152 -3.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6807 2.0812 -3.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8060 -1.0503 -1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7151 -1.6483 -2.8060 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6583 -1.1245 -0.8718 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4263 -1.1160 0.5484 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5845 -0.9741 1.4488 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0534 -1.0094 2.8927 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2319 -0.8665 3.8689 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7487 -0.9183 5.2246 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6606 -0.7536 6.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9828 0.4406 6.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2058 -1.8596 6.9725 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4938 0.0084 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7845 1.0767 0.1822 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3966 0.0241 1.6812 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6132 -3.4940 1.5850 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9415 -4.0518 1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8648 -3.1839 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9616 7.9249 -0.6707 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3629 7.6468 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3485 8.4371 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8937 6.0954 -4.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6832 5.1636 -4.5159 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3188 5.9153 -6.1855 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5793 4.6788 -7.0037 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4642 3.4662 -6.0775 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8235 3.3768 -5.3284 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0612 3.3212 -6.1000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2793 2.1862 -7.0353 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2455 0.8913 -6.4060 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9673 4.8008 -7.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5697 5.9420 -7.1008 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8429 3.9815 -8.2023 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2277 4.4969 -8.4713 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4022 4.1234 -9.9275 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6529 2.8596 -10.0940 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8504 2.6991 -8.7986 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5869 2.0860 -9.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6221 0.8010 -9.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4013 2.7232 -9.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4240 9.3331 -3.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5512 8.1012 -3.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1147 9.5229 -4.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0787 8.5900 -5.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0513 7.0495 -5.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5450 8.6128 -3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5276 6.8109 -2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1760 5.6719 -2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2988 7.0127 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1523 8.2099 -4.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4346 6.3874 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2834 7.0752 -2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4581 4.7695 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6956 3.1095 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5776 3.5611 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0596 3.2709 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2517 0.0752 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2214 1.4214 -2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5814 4.1038 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4803 4.0125 3.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1988 1.3357 3.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3911 2.8775 3.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5340 2.3504 5.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2441 1.8875 2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4752 0.7029 3.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5863 2.5842 5.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1147 0.9604 5.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0552 4.1235 6.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2383 1.7792 10.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1827 0.3838 8.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7796 -0.2623 6.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9448 -3.2155 5.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5432 -2.1948 5.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9640 -3.7415 3.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0761 -1.4355 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1378 -2.2543 3.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5198 -0.8728 4.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7182 1.1024 3.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5246 1.4209 2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7009 0.3618 5.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 2.3921 6.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3777 5.1104 6.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6332 6.8518 5.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0449 6.2206 3.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2444 3.8354 2.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0957 -1.7613 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9784 -1.3735 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3209 -1.4874 3.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6183 -1.9366 3.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0623 -3.5679 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8070 -3.5590 2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9340 -5.7107 5.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4465 -9.4208 2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3362 -7.3940 3.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6829 -8.9957 5.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9952 -10.3690 4.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8932 -10.2448 5.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6838 -9.6236 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9064 -8.1590 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5846 -7.7039 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2000 -8.3657 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0631 -9.9698 -1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5236 -9.8241 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3654 -13.1493 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1476 -12.0718 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4176 -4.8614 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0898 -6.4497 -2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2031 -3.6467 -1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4317 -4.2446 -3.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5275 -5.5251 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0638 -4.6831 -3.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4258 -3.4706 -3.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4243 -3.5628 -2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7648 -6.4660 -3.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0821 -6.1536 -4.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3752 -7.2572 -3.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0449 -3.4715 -2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6921 -3.6648 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9773 -5.6971 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9999 -5.8895 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6453 -4.5542 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7436 -4.2553 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4635 -5.2273 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3101 -3.4446 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8824 -4.2927 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3244 -0.3816 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9411 0.6918 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0760 0.0663 -3.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2691 -1.1844 -3.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3992 -0.5249 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2225 1.1985 -1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8852 3.4730 -2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5373 4.0472 -3.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6863 2.3577 -3.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6968 -1.2012 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8688 -2.0337 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1173 -0.0244 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2257 -1.8936 1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2890 -0.2709 3.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7073 -2.0378 3.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7260 0.0955 3.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9655 -1.6922 3.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7341 -1.0912 5.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5743 1.2467 6.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7990 -1.7755 7.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0006416 (Lariatin A)
RDKit 3D
289294 0 0 0 0 0 0 0 0999 V2000
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2.8070 -3.5590 2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3622 2.2911 -7.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3397 2.2356 -9.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
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143288 1 1
146289 1 0
M END
3D SDF for NP0006416 (Lariatin A)
Mrv1652307012119053D
289294 0 0 0 0 999 V2000
2.7222 8.7730 -4.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5479 7.9755 -4.8114 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6525 7.6007 -3.6503 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4056 6.7506 -2.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7359 7.2187 -4.0008 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5384 6.9136 -2.8522 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.2780 6.6281 -1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7931 6.1844 -0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7932 6.7638 -1.6787 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2409 5.5350 -1.1308 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4893 5.0884 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5321 5.7728 -0.6115 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6374 3.6735 -0.1916 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5692 3.0431 -1.2682 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7833 1.6125 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8528 0.9551 -1.7509 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1043 0.8956 -0.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2168 3.5710 1.0887 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3494 3.0223 1.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2663 2.4752 1.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5167 3.0556 3.1672 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2564 2.2540 3.6422 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2681 2.0057 4.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9889 1.8855 4.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.2063 0.9588 4.9990 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2163 1.6435 5.8181 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.6345 1.0349 3.2533 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8403 1.7504 4.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9961 1.4012 5.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1036 -0.0910 2.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4223 1.0617 2.6838 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2878 -0.8945 1.7496 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5694 -1.8931 2.9018 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8152 -3.2844 2.4824 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4161 -4.1625 3.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4211 -3.8371 4.3976 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0641 -5.3529 4.0358 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8899 -6.0958 3.1551 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7165 -7.5663 3.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5405 -7.9479 3.5897 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7257 -8.4938 3.0600 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1093 -8.3732 3.3839 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3260 -9.3790 4.5591 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6404 -9.3406 4.9946 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1121 -8.7236 2.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2825 -8.9497 2.8734 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0478 -8.8639 0.9853 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3209 -8.1339 0.0080 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9454 -8.5125 -0.3532 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6299 -9.8571 -0.9236 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8438 -11.0328 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0505 -12.2063 -0.4082 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6486 -11.1342 0.8142 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3865 -6.6437 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8133 -6.3369 1.4453 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0165 -5.6287 -0.5602 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2771 -5.4469 -1.9526 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2116 -4.5510 -2.5789 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8351 -5.1779 -2.5164 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8502 -4.1754 -3.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7947 -6.3729 -3.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6172 -5.0189 -2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
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132273 1 0 0 0 0
133274 1 0 0 0 0
133275 1 0 0 0 0
134276 1 0 0 0 0
134277 1 0 0 0 0
135278 1 0 0 0 0
135279 1 0 0 0 0
136280 1 0 0 0 0
136281 1 0 0 0 0
140282 1 0 0 0 0
140283 1 0 0 0 0
141284 1 0 0 0 0
141285 1 0 0 0 0
142286 1 0 0 0 0
142287 1 0 0 0 0
143288 1 1 0 0 0
146289 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006416
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])C2([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C2=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C23)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])N=C([H])N2[H])C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C94H143N27O25/c1-11-50(10)77(91(143)111-60(20-14-15-31-95)92(144)121-33-17-22-68(121)93(145)146)120-90(142)76(49(8)9)119-85(137)65(38-70(97)126)114-87(139)67(44-123)116-82(134)64(37-53-40-100-45-105-53)106-73(129)42-104-88(140)74(47(4)5)117-84(136)63(36-52-39-102-56-19-13-12-18-55(52)56)113-80(132)59-28-30-71(127)103-41-72(128)107-66(43-122)86(138)110-58(27-29-69(96)125)79(131)112-61(34-46(2)3)83(135)118-75(48(6)7)89(141)115-62(35-51-23-25-54(124)26-24-51)81(133)108-57(78(130)109-59)21-16-32-101-94(98)99/h12-13,18-19,23-26,39-40,45-50,57-68,74-77,102,122-124H,11,14-17,20-22,27-38,41-44,95H2,1-10H3,(H2,96,125)(H2,97,126)(H,100,105)(H,103,127)(H,104,140)(H,106,129)(H,107,128)(H,108,133)(H,109,130)(H,110,138)(H,111,143)(H,112,131)(H,113,132)(H,114,139)(H,115,141)(H,116,134)(H,117,136)(H,118,135)(H,119,137)(H,120,142)(H,145,146)(H4,98,99,101)/t50-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,74-,75-,76-,77-/m0/s1
> <INCHI_KEY>
ZYWDOXCVVHITIW-QFBVMFCQSA-N
> <FORMULA>
C94H143N27O25
> <MOLECULAR_WEIGHT>
2051.342
> <EXACT_MASS>
2050.074843213
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
289
> <JCHEM_AVERAGE_POLARIZABILITY>
214.49052133101242
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
29
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{[(5S,8S,11S,14S,17S,20S,23S)-20-(3-carbamimidamidopropyl)-8-(2-carbamoylethyl)-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-14-(propan-2-yl)-1,4,7,10,13,16,19,22-octaazacyclohexacosan-23-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]acetamido}-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-methylbutanamido]-3-methylpentanamido]hexanoyl]pyrrolidine-2-carboxylic acid
> <JCHEM_LOGP>
-11.72180976143362
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
9.418827723675514
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3535039701868903
> <JCHEM_PKA_STRONGEST_BASIC>
12.281706405475937
> <JCHEM_POLAR_SURFACE_AREA>
831.57
> <JCHEM_REFRACTIVITY>
529.2646000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
48
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{[(5S,8S,11S,14S,17S,20S,23S)-20-(3-carbamimidamidopropyl)-8-(2-carbamoylethyl)-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-isopropyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octaazacyclohexacosan-23-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]acetamido}-3-(3H-imidazol-4-yl)propanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-methylbutanamido]-3-methylpentanamido]hexanoyl]pyrrolidine-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006416 (Lariatin A)
RDKit 3D
289294 0 0 0 0 0 0 0 0999 V2000
2.7222 8.7730 -4.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5479 7.9755 -4.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6525 7.6007 -3.6503 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4056 6.7506 -2.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7359 7.2187 -4.0008 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5384 6.9136 -2.8522 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2780 6.6281 -1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7931 6.1844 -0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7932 6.7638 -1.6787 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2409 5.5350 -1.1308 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4893 5.0884 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5321 5.7728 -0.6115 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6374 3.6735 -0.1916 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5692 3.0431 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7833 1.6125 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8528 0.9551 -1.7509 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1043 0.8956 -0.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2168 3.5710 1.0887 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3494 3.0223 1.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2663 2.4752 1.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5167 3.0556 3.1672 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2564 2.2540 3.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2681 2.0057 4.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6195 2.2531 3.5438 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9889 1.8855 4.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3752 2.2486 5.8486 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2063 0.9588 4.9990 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2163 1.6435 5.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7846 2.0593 7.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2427 3.2895 7.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9755 3.2921 8.7932 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3319 2.1035 9.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8311 1.3482 8.2923 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6377 -0.2317 5.7383 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9646 -1.1423 4.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9367 -0.7943 3.6409 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3115 -2.3890 5.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6346 -2.8836 3.9503 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6130 -2.0859 3.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3981 -1.0322 4.2133 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7600 -2.1843 2.2725 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4212 -1.7809 2.7800 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5569 -0.8676 2.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6561 -0.3534 1.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3498 -0.4829 3.0652 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6345 1.0349 3.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8403 1.7504 4.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9961 1.4012 5.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5604 2.4487 5.9229 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1228 3.5274 5.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0167 4.8721 5.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7089 5.8213 5.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5110 5.4652 4.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6201 4.1213 3.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9180 3.1747 4.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1177 -0.7326 2.5014 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1036 -0.0910 2.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4223 1.0617 2.6838 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2878 -0.8945 1.7496 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5694 -1.8931 2.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8152 -3.2844 2.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4161 -4.1625 3.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4211 -3.8371 4.3976 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0641 -5.3529 4.0358 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8899 -6.0958 3.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7165 -7.5663 3.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5405 -7.9479 3.5897 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7257 -8.4938 3.0600 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1093 -8.3732 3.3839 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3260 -9.3790 4.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6404 -9.3406 4.9946 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1121 -8.7236 2.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2825 -8.9497 2.8734 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0478 -8.8639 0.9853 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3209 -8.1339 0.0080 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9454 -8.5125 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6299 -9.8571 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8438 -11.0328 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0505 -12.2063 -0.4082 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6486 -11.1342 0.8142 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3865 -6.6437 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8133 -6.3369 1.4453 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0165 -5.6287 -0.5602 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2771 -5.4469 -1.9526 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2116 -4.5510 -2.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8351 -5.1779 -2.5164 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8502 -4.1754 -3.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7947 -6.3729 -3.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6172 -5.0189 -2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1443 -5.6917 -3.3164 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4528 -4.0207 -1.8646 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6639 -3.5978 -0.4977 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4833 -4.7528 0.1382 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7944 -4.8144 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7777 -4.4433 1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4074 -2.3280 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6720 -2.4623 -0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9554 -1.0136 -0.4458 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1047 -0.4151 -1.4356 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8274 -0.1599 -2.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9398 0.7648 -2.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1895 0.4926 -2.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2341 1.4225 -2.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9669 2.7187 -2.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9722 3.6968 -2.7942 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6953 3.0152 -3.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6807 2.0812 -3.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8060 -1.0503 -1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7151 -1.6483 -2.8060 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6583 -1.1245 -0.8718 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4263 -1.1160 0.5484 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5845 -0.9741 1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0534 -1.0094 2.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2319 -0.8665 3.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7487 -0.9183 5.2246 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6606 -0.7536 6.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9828 0.4406 6.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2058 -1.8596 6.9725 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4938 0.0084 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7845 1.0767 0.1822 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3966 0.0241 1.6812 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6132 -3.4940 1.5850 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9415 -4.0518 1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8648 -3.1839 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9616 7.9249 -0.6707 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3629 7.6468 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3485 8.4371 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8937 6.0954 -4.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6832 5.1636 -4.5159 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3188 5.9153 -6.1855 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5793 4.6788 -7.0037 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4642 3.4662 -6.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8235 3.3768 -5.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0612 3.3212 -6.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2793 2.1862 -7.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2455 0.8913 -6.4060 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9673 4.8008 -7.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5697 5.9420 -7.1008 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8429 3.9815 -8.2023 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2277 4.4969 -8.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4022 4.1234 -9.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6529 2.8596 -10.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8504 2.6991 -8.7986 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5869 2.0860 -9.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6221 0.8010 -9.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4013 2.7232 -9.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4240 9.3331 -3.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5512 8.1012 -3.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1147 9.5229 -4.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0787 8.5900 -5.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0513 7.0495 -5.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5450 8.6128 -3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5276 6.8109 -2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1760 5.6719 -2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2988 7.0127 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1523 8.2099 -4.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4346 6.3874 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2834 7.0752 -2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4581 4.7695 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6956 3.1095 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5776 3.5611 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0596 3.2709 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2517 0.0752 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2214 1.4214 -2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5814 4.1038 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4803 4.0125 3.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1988 1.3357 3.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3911 2.8775 3.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5340 2.3504 5.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2441 1.8875 2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4752 0.7029 3.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5863 2.5842 5.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1147 0.9604 5.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0552 4.1235 6.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2383 1.7792 10.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1827 0.3838 8.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7796 -0.2623 6.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9448 -3.2155 5.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5432 -2.1948 5.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9640 -3.7415 3.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0761 -1.4355 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1378 -2.2543 3.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5198 -0.8728 4.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7182 1.1024 3.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5246 1.4209 2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7009 0.3618 5.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 2.3921 6.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3777 5.1104 6.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6332 6.8518 5.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0449 6.2206 3.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2444 3.8354 2.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0957 -1.7613 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0006416 (Lariatin A)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 2.722 8.773 -4.240 0.00 0.00 C+0 HETATM 2 C UNK 0 1.548 7.976 -4.811 0.00 0.00 C+0 HETATM 3 C UNK 0 0.653 7.601 -3.650 0.00 0.00 C+0 HETATM 4 C UNK 0 1.406 6.751 -2.704 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.736 7.219 -4.001 0.00 0.00 C+0 HETATM 6 N UNK 0 -1.538 6.914 -2.852 0.00 0.00 N+0 HETATM 7 C UNK 0 -2.278 6.628 -1.781 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.793 6.184 -0.674 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.793 6.764 -1.679 0.00 0.00 C+0 HETATM 10 N UNK 0 -4.241 5.535 -1.131 0.00 0.00 N+0 HETATM 11 C UNK 0 -5.489 5.088 -0.667 0.00 0.00 C+0 HETATM 12 O UNK 0 -6.532 5.773 -0.612 0.00 0.00 O+0 HETATM 13 C UNK 0 -5.637 3.674 -0.192 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.569 3.043 -1.268 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.783 1.613 -1.032 0.00 0.00 C+0 HETATM 16 N UNK 0 -7.853 0.955 -1.751 0.00 0.00 N+0 HETATM 17 O UNK 0 -6.104 0.896 -0.270 0.00 0.00 O+0 HETATM 18 N UNK 0 -6.217 3.571 1.089 0.00 0.00 N+0 HETATM 19 C UNK 0 -7.349 3.022 1.642 0.00 0.00 C+0 HETATM 20 O UNK 0 -8.266 2.475 1.036 0.00 0.00 O+0 HETATM 21 C UNK 0 -7.517 3.056 3.167 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.256 2.254 3.642 0.00 0.00 C+0 HETATM 23 O UNK 0 -6.268 2.006 4.942 0.00 0.00 O+0 HETATM 24 N UNK 0 -8.620 2.253 3.544 0.00 0.00 N+0 HETATM 25 C UNK 0 -8.989 1.886 4.825 0.00 0.00 C+0 HETATM 26 O UNK 0 -8.375 2.249 5.849 0.00 0.00 O+0 HETATM 27 C UNK 0 -10.206 0.959 4.999 0.00 0.00 C+0 HETATM 28 C UNK 0 -11.216 1.644 5.818 0.00 0.00 C+0 HETATM 29 C UNK 0 -10.785 2.059 7.175 0.00 0.00 C+0 HETATM 30 C UNK 0 -10.243 3.289 7.493 0.00 0.00 C+0 HETATM 31 N UNK 0 -9.976 3.292 8.793 0.00 0.00 N+0 HETATM 32 C UNK 0 -10.332 2.103 9.295 0.00 0.00 C+0 HETATM 33 N UNK 0 -10.831 1.348 8.292 0.00 0.00 N+0 HETATM 34 N UNK 0 -9.638 -0.232 5.738 0.00 0.00 N+0 HETATM 35 C UNK 0 -8.965 -1.142 4.887 0.00 0.00 C+0 HETATM 36 O UNK 0 -8.937 -0.794 3.641 0.00 0.00 O+0 HETATM 37 C UNK 0 -8.312 -2.389 5.206 0.00 0.00 C+0 HETATM 38 N UNK 0 -7.635 -2.884 3.950 0.00 0.00 N+0 HETATM 39 C UNK 0 -6.613 -2.086 3.448 0.00 0.00 C+0 HETATM 40 O UNK 0 -6.398 -1.032 4.213 0.00 0.00 O+0 HETATM 41 C UNK 0 -5.760 -2.184 2.272 0.00 0.00 C+0 HETATM 42 N UNK 0 -4.421 -1.781 2.780 0.00 0.00 N+0 HETATM 43 C UNK 0 -3.557 -0.868 2.167 0.00 0.00 C+0 HETATM 44 O UNK 0 -3.656 -0.353 1.070 0.00 0.00 O+0 HETATM 45 C UNK 0 -2.350 -0.483 3.065 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.635 1.035 3.253 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.840 1.750 4.215 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.996 1.401 5.220 0.00 0.00 C+0 HETATM 49 N UNK 0 -0.560 2.449 5.923 0.00 0.00 N+0 HETATM 50 C UNK 0 -1.123 3.527 5.383 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.017 4.872 5.772 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.709 5.821 5.090 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.511 5.465 4.029 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.620 4.121 3.644 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.918 3.175 4.337 0.00 0.00 C+0 HETATM 56 N UNK 0 -1.118 -0.733 2.501 0.00 0.00 N+0 HETATM 57 C UNK 0 0.104 -0.091 2.362 0.00 0.00 C+0 HETATM 58 O UNK 0 0.422 1.062 2.684 0.00 0.00 O+0 HETATM 59 C UNK 0 1.288 -0.895 1.750 0.00 0.00 C+0 HETATM 60 C UNK 0 1.569 -1.893 2.902 0.00 0.00 C+0 HETATM 61 C UNK 0 1.815 -3.284 2.482 0.00 0.00 C+0 HETATM 62 C UNK 0 1.416 -4.162 3.663 0.00 0.00 C+0 HETATM 63 O UNK 0 0.421 -3.837 4.398 0.00 0.00 O+0 HETATM 64 N UNK 0 2.064 -5.353 4.036 0.00 0.00 N+0 HETATM 65 C UNK 0 2.890 -6.096 3.155 0.00 0.00 C+0 HETATM 66 C UNK 0 2.716 -7.566 3.271 0.00 0.00 C+0 HETATM 67 O UNK 0 1.541 -7.948 3.590 0.00 0.00 O+0 HETATM 68 N UNK 0 3.726 -8.494 3.060 0.00 0.00 N+0 HETATM 69 C UNK 0 5.109 -8.373 3.384 0.00 0.00 C+0 HETATM 70 C UNK 0 5.326 -9.379 4.559 0.00 0.00 C+0 HETATM 71 O UNK 0 6.640 -9.341 4.995 0.00 0.00 O+0 HETATM 72 C UNK 0 6.112 -8.724 2.373 0.00 0.00 C+0 HETATM 73 O UNK 0 7.282 -8.950 2.873 0.00 0.00 O+0 HETATM 74 N UNK 0 6.048 -8.864 0.985 0.00 0.00 N+0 HETATM 75 C UNK 0 5.321 -8.134 0.008 0.00 0.00 C+0 HETATM 76 C UNK 0 3.945 -8.512 -0.353 0.00 0.00 C+0 HETATM 77 C UNK 0 3.630 -9.857 -0.924 0.00 0.00 C+0 HETATM 78 C UNK 0 3.844 -11.033 -0.120 0.00 0.00 C+0 HETATM 79 N UNK 0 3.050 -12.206 -0.408 0.00 0.00 N+0 HETATM 80 O UNK 0 4.649 -11.134 0.814 0.00 0.00 O+0 HETATM 81 C UNK 0 5.386 -6.644 0.310 0.00 0.00 C+0 HETATM 82 O UNK 0 5.813 -6.337 1.445 0.00 0.00 O+0 HETATM 83 N UNK 0 5.016 -5.629 -0.560 0.00 0.00 N+0 HETATM 84 C UNK 0 5.277 -5.447 -1.953 0.00 0.00 C+0 HETATM 85 C UNK 0 4.212 -4.551 -2.579 0.00 0.00 C+0 HETATM 86 C UNK 0 2.835 -5.178 -2.516 0.00 0.00 C+0 HETATM 87 C UNK 0 1.850 -4.175 -3.124 0.00 0.00 C+0 HETATM 88 C UNK 0 2.795 -6.373 -3.474 0.00 0.00 C+0 HETATM 89 C UNK 0 6.617 -5.019 -2.337 0.00 0.00 C+0 HETATM 90 O UNK 0 7.144 -5.692 -3.316 0.00 0.00 O+0 HETATM 91 N UNK 0 7.453 -4.021 -1.865 0.00 0.00 N+0 HETATM 92 C UNK 0 7.664 -3.598 -0.498 0.00 0.00 C+0 HETATM 93 C UNK 0 8.483 -4.753 0.138 0.00 0.00 C+0 HETATM 94 C UNK 0 9.794 -4.814 -0.680 0.00 0.00 C+0 HETATM 95 C UNK 0 8.778 -4.443 1.579 0.00 0.00 C+0 HETATM 96 C UNK 0 8.407 -2.328 -0.364 0.00 0.00 C+0 HETATM 97 O UNK 0 9.672 -2.462 -0.139 0.00 0.00 O+0 HETATM 98 N UNK 0 7.955 -1.014 -0.446 0.00 0.00 N+0 HETATM 99 C UNK 0 7.105 -0.415 -1.436 0.00 0.00 C+0 HETATM 100 C UNK 0 7.827 -0.160 -2.763 0.00 0.00 C+0 HETATM 101 C UNK 0 8.940 0.765 -2.703 0.00 0.00 C+0 HETATM 102 C UNK 0 10.190 0.493 -2.294 0.00 0.00 C+0 HETATM 103 C UNK 0 11.234 1.423 -2.301 0.00 0.00 C+0 HETATM 104 C UNK 0 10.967 2.719 -2.754 0.00 0.00 C+0 HETATM 105 O UNK 0 11.972 3.697 -2.794 0.00 0.00 O+0 HETATM 106 C UNK 0 9.695 3.015 -3.169 0.00 0.00 C+0 HETATM 107 C UNK 0 8.681 2.081 -3.157 0.00 0.00 C+0 HETATM 108 C UNK 0 5.806 -1.050 -1.659 0.00 0.00 C+0 HETATM 109 O UNK 0 5.715 -1.648 -2.806 0.00 0.00 O+0 HETATM 110 N UNK 0 4.658 -1.125 -0.872 0.00 0.00 N+0 HETATM 111 C UNK 0 4.426 -1.116 0.548 0.00 0.00 C+0 HETATM 112 C UNK 0 5.585 -0.974 1.449 0.00 0.00 C+0 HETATM 113 C UNK 0 5.053 -1.009 2.893 0.00 0.00 C+0 HETATM 114 C UNK 0 6.232 -0.867 3.869 0.00 0.00 C+0 HETATM 115 N UNK 0 5.749 -0.918 5.225 0.00 0.00 N+0 HETATM 116 C UNK 0 6.661 -0.754 6.301 0.00 0.00 C+0 HETATM 117 N UNK 0 6.983 0.441 6.654 0.00 0.00 N+0 HETATM 118 N UNK 0 7.206 -1.860 6.973 0.00 0.00 N+0 HETATM 119 C UNK 0 3.494 0.008 0.832 0.00 0.00 C+0 HETATM 120 O UNK 0 3.785 1.077 0.182 0.00 0.00 O+0 HETATM 121 N UNK 0 2.397 0.024 1.681 0.00 0.00 N+0 HETATM 122 C UNK 0 -5.613 -3.494 1.585 0.00 0.00 C+0 HETATM 123 C UNK 0 -6.941 -4.052 1.119 0.00 0.00 C+0 HETATM 124 C UNK 0 -4.865 -3.184 0.247 0.00 0.00 C+0 HETATM 125 C UNK 0 -3.962 7.925 -0.671 0.00 0.00 C+0 HETATM 126 C UNK 0 -3.363 7.647 0.659 0.00 0.00 C+0 HETATM 127 C UNK 0 -5.348 8.437 -0.530 0.00 0.00 C+0 HETATM 128 C UNK 0 -0.894 6.095 -4.940 0.00 0.00 C+0 HETATM 129 O UNK 0 -1.683 5.164 -4.516 0.00 0.00 O+0 HETATM 130 N UNK 0 -0.319 5.915 -6.186 0.00 0.00 N+0 HETATM 131 C UNK 0 -0.579 4.679 -7.004 0.00 0.00 C+0 HETATM 132 C UNK 0 -0.464 3.466 -6.077 0.00 0.00 C+0 HETATM 133 C UNK 0 0.824 3.377 -5.328 0.00 0.00 C+0 HETATM 134 C UNK 0 2.061 3.321 -6.100 0.00 0.00 C+0 HETATM 135 C UNK 0 2.279 2.186 -7.035 0.00 0.00 C+0 HETATM 136 N UNK 0 2.245 0.891 -6.406 0.00 0.00 N+0 HETATM 137 C UNK 0 -1.967 4.801 -7.460 0.00 0.00 C+0 HETATM 138 O UNK 0 -2.570 5.942 -7.101 0.00 0.00 O+0 HETATM 139 N UNK 0 -2.843 3.982 -8.202 0.00 0.00 N+0 HETATM 140 C UNK 0 -4.228 4.497 -8.471 0.00 0.00 C+0 HETATM 141 C UNK 0 -4.402 4.123 -9.928 0.00 0.00 C+0 HETATM 142 C UNK 0 -3.653 2.860 -10.094 0.00 0.00 C+0 HETATM 143 C UNK 0 -2.850 2.699 -8.799 0.00 0.00 C+0 HETATM 144 C UNK 0 -1.587 2.086 -9.213 0.00 0.00 C+0 HETATM 145 O UNK 0 -1.622 0.801 -9.340 0.00 0.00 O+0 HETATM 146 O UNK 0 -0.401 2.723 -9.474 0.00 0.00 O+0 HETATM 147 H UNK 0 2.424 9.333 -3.297 0.00 0.00 H+0 HETATM 148 H UNK 0 3.551 8.101 -3.984 0.00 0.00 H+0 HETATM 149 H UNK 0 3.115 9.523 -4.977 0.00 0.00 H+0 HETATM 150 H UNK 0 1.079 8.590 -5.569 0.00 0.00 H+0 HETATM 151 H UNK 0 2.051 7.050 -5.210 0.00 0.00 H+0 HETATM 152 H UNK 0 0.545 8.613 -3.085 0.00 0.00 H+0 HETATM 153 H UNK 0 2.528 6.811 -2.956 0.00 0.00 H+0 HETATM 154 H UNK 0 1.176 5.672 -2.841 0.00 0.00 H+0 HETATM 155 H UNK 0 1.299 7.013 -1.610 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.152 8.210 -4.458 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.435 6.387 -2.273 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.283 7.075 -2.590 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.458 4.769 -1.053 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.696 3.110 -0.253 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.578 3.561 -1.234 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.060 3.271 -2.212 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.252 0.075 -1.422 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.221 1.421 -2.601 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.581 4.104 1.839 0.00 0.00 H+0 HETATM 166 H UNK 0 -7.480 4.013 3.584 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.199 1.336 3.031 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.391 2.878 3.304 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.534 2.350 5.491 0.00 0.00 H+0 HETATM 170 H UNK 0 -9.244 1.888 2.742 0.00 0.00 H+0 HETATM 171 H UNK 0 -10.475 0.703 4.000 0.00 0.00 H+0 HETATM 172 H UNK 0 -11.586 2.584 5.328 0.00 0.00 H+0 HETATM 173 H UNK 0 -12.115 0.960 5.917 0.00 0.00 H+0 HETATM 174 H UNK 0 -10.055 4.123 6.838 0.00 0.00 H+0 HETATM 175 H UNK 0 -10.238 1.779 10.346 0.00 0.00 H+0 HETATM 176 H UNK 0 -11.183 0.384 8.472 0.00 0.00 H+0 HETATM 177 H UNK 0 -9.780 -0.262 6.735 0.00 0.00 H+0 HETATM 178 H UNK 0 -8.945 -3.216 5.572 0.00 0.00 H+0 HETATM 179 H UNK 0 -7.543 -2.195 5.983 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.964 -3.741 3.547 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.076 -1.436 1.495 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.138 -2.254 3.683 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.520 -0.873 4.063 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.718 1.102 3.503 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.525 1.421 2.200 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.701 0.362 5.424 0.00 0.00 H+0 HETATM 187 H UNK 0 0.096 2.392 6.742 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.378 5.110 6.623 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.633 6.852 5.388 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.045 6.221 3.510 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.244 3.835 2.811 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.096 -1.761 1.996 0.00 0.00 H+0 HETATM 193 H UNK 0 0.978 -1.373 0.841 0.00 0.00 H+0 HETATM 194 H UNK 0 2.321 -1.487 3.602 0.00 0.00 H+0 HETATM 195 H UNK 0 0.618 -1.937 3.541 0.00 0.00 H+0 HETATM 196 H UNK 0 1.062 -3.568 1.715 0.00 0.00 H+0 HETATM 197 H UNK 0 2.807 -3.559 2.151 0.00 0.00 H+0 HETATM 198 H UNK 0 1.934 -5.711 5.022 0.00 0.00 H+0 HETATM 199 H UNK 0 3.953 -5.771 3.351 0.00 0.00 H+0 HETATM 200 H UNK 0 2.576 -5.843 2.098 0.00 0.00 H+0 HETATM 201 H UNK 0 3.446 -9.421 2.602 0.00 0.00 H+0 HETATM 202 H UNK 0 5.336 -7.394 3.901 0.00 0.00 H+0 HETATM 203 H UNK 0 4.683 -8.996 5.368 0.00 0.00 H+0 HETATM 204 H UNK 0 4.995 -10.369 4.189 0.00 0.00 H+0 HETATM 205 H UNK 0 6.893 -10.245 5.303 0.00 0.00 H+0 HETATM 206 H UNK 0 6.684 -9.624 0.546 0.00 0.00 H+0 HETATM 207 H UNK 0 5.906 -8.159 -0.996 0.00 0.00 H+0 HETATM 208 H UNK 0 3.585 -7.704 -1.073 0.00 0.00 H+0 HETATM 209 H UNK 0 3.200 -8.366 0.486 0.00 0.00 H+0 HETATM 210 H UNK 0 4.063 -9.970 -1.962 0.00 0.00 H+0 HETATM 211 H UNK 0 2.524 -9.824 -1.156 0.00 0.00 H+0 HETATM 212 H UNK 0 3.365 -13.149 -0.161 0.00 0.00 H+0 HETATM 213 H UNK 0 2.148 -12.072 -0.898 0.00 0.00 H+0 HETATM 214 H UNK 0 4.418 -4.861 -0.114 0.00 0.00 H+0 HETATM 215 H UNK 0 5.090 -6.450 -2.429 0.00 0.00 H+0 HETATM 216 H UNK 0 4.203 -3.647 -1.897 0.00 0.00 H+0 HETATM 217 H UNK 0 4.432 -4.245 -3.588 0.00 0.00 H+0 HETATM 218 H UNK 0 2.527 -5.525 -1.527 0.00 0.00 H+0 HETATM 219 H UNK 0 1.064 -4.683 -3.711 0.00 0.00 H+0 HETATM 220 H UNK 0 2.426 -3.471 -3.718 0.00 0.00 H+0 HETATM 221 H UNK 0 1.424 -3.563 -2.285 0.00 0.00 H+0 HETATM 222 H UNK 0 3.765 -6.466 -3.944 0.00 0.00 H+0 HETATM 223 H UNK 0 2.082 -6.154 -4.340 0.00 0.00 H+0 HETATM 224 H UNK 0 2.375 -7.257 -3.011 0.00 0.00 H+0 HETATM 225 H UNK 0 8.045 -3.471 -2.587 0.00 0.00 H+0 HETATM 226 H UNK 0 6.692 -3.665 -0.002 0.00 0.00 H+0 HETATM 227 H UNK 0 7.977 -5.697 -0.075 0.00 0.00 H+0 HETATM 228 H UNK 0 10.000 -5.890 -0.988 0.00 0.00 H+0 HETATM 229 H UNK 0 10.645 -4.554 -0.049 0.00 0.00 H+0 HETATM 230 H UNK 0 9.744 -4.255 -1.585 0.00 0.00 H+0 HETATM 231 H UNK 0 8.463 -5.227 2.299 0.00 0.00 H+0 HETATM 232 H UNK 0 8.310 -3.445 1.843 0.00 0.00 H+0 HETATM 233 H UNK 0 9.882 -4.293 1.729 0.00 0.00 H+0 HETATM 234 H UNK 0 8.324 -0.382 0.344 0.00 0.00 H+0 HETATM 235 H UNK 0 6.941 0.692 -1.092 0.00 0.00 H+0 HETATM 236 H UNK 0 7.076 0.066 -3.532 0.00 0.00 H+0 HETATM 237 H UNK 0 8.269 -1.184 -3.005 0.00 0.00 H+0 HETATM 238 H UNK 0 10.399 -0.525 -1.933 0.00 0.00 H+0 HETATM 239 H UNK 0 12.223 1.198 -1.978 0.00 0.00 H+0 HETATM 240 H UNK 0 12.885 3.473 -2.477 0.00 0.00 H+0 HETATM 241 H UNK 0 9.537 4.047 -3.528 0.00 0.00 H+0 HETATM 242 H UNK 0 7.686 2.358 -3.514 0.00 0.00 H+0 HETATM 243 H UNK 0 3.697 -1.201 -1.394 0.00 0.00 H+0 HETATM 244 H UNK 0 3.869 -2.034 0.866 0.00 0.00 H+0 HETATM 245 H UNK 0 6.117 -0.024 1.383 0.00 0.00 H+0 HETATM 246 H UNK 0 6.226 -1.894 1.408 0.00 0.00 H+0 HETATM 247 H UNK 0 4.289 -0.271 3.093 0.00 0.00 H+0 HETATM 248 H UNK 0 4.707 -2.038 3.043 0.00 0.00 H+0 HETATM 249 H UNK 0 6.726 0.096 3.655 0.00 0.00 H+0 HETATM 250 H UNK 0 6.965 -1.692 3.741 0.00 0.00 H+0 HETATM 251 H UNK 0 4.734 -1.091 5.400 0.00 0.00 H+0 HETATM 252 H UNK 0 6.574 1.247 6.157 0.00 0.00 H+0 HETATM 253 H UNK 0 7.799 -1.776 7.845 0.00 0.00 H+0 HETATM 254 H UNK 0 7.051 -2.848 6.658 0.00 0.00 H+0 HETATM 255 H UNK 0 2.342 0.832 2.393 0.00 0.00 H+0 HETATM 256 H UNK 0 -5.095 -4.251 2.159 0.00 0.00 H+0 HETATM 257 H UNK 0 -6.841 -4.368 0.070 0.00 0.00 H+0 HETATM 258 H UNK 0 -7.170 -4.998 1.706 0.00 0.00 H+0 HETATM 259 H UNK 0 -7.777 -3.324 1.183 0.00 0.00 H+0 HETATM 260 H UNK 0 -5.146 -3.945 -0.508 0.00 0.00 H+0 HETATM 261 H UNK 0 -5.385 -2.221 -0.091 0.00 0.00 H+0 HETATM 262 H UNK 0 -3.813 -3.026 0.386 0.00 0.00 H+0 HETATM 263 H UNK 0 -3.301 8.749 -1.128 0.00 0.00 H+0 HETATM 264 H UNK 0 -3.783 8.433 1.370 0.00 0.00 H+0 HETATM 265 H UNK 0 -2.271 7.883 0.682 0.00 0.00 H+0 HETATM 266 H UNK 0 -3.635 6.693 1.113 0.00 0.00 H+0 HETATM 267 H UNK 0 -5.964 8.285 -1.396 0.00 0.00 H+0 HETATM 268 H UNK 0 -5.240 9.558 -0.357 0.00 0.00 H+0 HETATM 269 H UNK 0 -5.827 8.018 0.394 0.00 0.00 H+0 HETATM 270 H UNK 0 0.308 6.594 -6.638 0.00 0.00 H+0 HETATM 271 H UNK 0 0.155 4.661 -7.784 0.00 0.00 H+0 HETATM 272 H UNK 0 -0.445 2.523 -6.735 0.00 0.00 H+0 HETATM 273 H UNK 0 -1.317 3.282 -5.417 0.00 0.00 H+0 HETATM 274 H UNK 0 0.771 2.468 -4.694 0.00 0.00 H+0 HETATM 275 H UNK 0 0.919 4.216 -4.600 0.00 0.00 H+0 HETATM 276 H UNK 0 2.290 4.276 -6.664 0.00 0.00 H+0 HETATM 277 H UNK 0 2.928 3.265 -5.355 0.00 0.00 H+0 HETATM 278 H UNK 0 1.700 2.190 -7.955 0.00 0.00 H+0 HETATM 279 H UNK 0 3.362 2.291 -7.404 0.00 0.00 H+0 HETATM 280 H UNK 0 2.511 0.839 -5.426 0.00 0.00 H+0 HETATM 281 H UNK 0 1.573 0.225 -6.794 0.00 0.00 H+0 HETATM 282 H UNK 0 -4.274 5.577 -8.410 0.00 0.00 H+0 HETATM 283 H UNK 0 -4.954 3.947 -7.852 0.00 0.00 H+0 HETATM 284 H UNK 0 -3.961 4.882 -10.616 0.00 0.00 H+0 HETATM 285 H UNK 0 -5.462 3.935 -10.191 0.00 0.00 H+0 HETATM 286 H UNK 0 -2.916 2.917 -10.924 0.00 0.00 H+0 HETATM 287 H UNK 0 -4.306 1.969 -10.268 0.00 0.00 H+0 HETATM 288 H UNK 0 -3.434 1.967 -8.136 0.00 0.00 H+0 HETATM 289 H UNK 0 0.340 2.236 -9.972 0.00 0.00 H+0 CONECT 1 2 147 148 149 CONECT 2 1 3 150 151 CONECT 3 2 4 5 152 CONECT 4 3 153 154 155 CONECT 5 3 6 128 156 CONECT 6 5 7 157 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 125 158 CONECT 10 9 11 159 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 18 160 CONECT 14 13 15 161 162 CONECT 15 14 16 17 CONECT 16 15 163 164 CONECT 17 15 CONECT 18 13 19 165 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 24 166 CONECT 22 21 23 167 168 CONECT 23 22 169 CONECT 24 21 25 170 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 34 171 CONECT 28 27 29 172 173 CONECT 29 28 30 33 CONECT 30 29 31 174 CONECT 31 30 32 CONECT 32 31 33 175 CONECT 33 32 29 176 CONECT 34 27 35 177 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 178 179 CONECT 38 37 39 180 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 122 181 CONECT 42 41 43 182 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 56 183 CONECT 46 45 47 184 185 CONECT 47 46 48 55 CONECT 48 47 49 186 CONECT 49 48 50 187 CONECT 50 49 51 55 CONECT 51 50 52 188 CONECT 52 51 53 189 CONECT 53 52 54 190 CONECT 54 53 55 191 CONECT 55 54 47 50 CONECT 56 45 57 192 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 121 193 CONECT 60 59 61 194 195 CONECT 61 60 62 196 197 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 198 CONECT 65 64 66 199 200 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 201 CONECT 69 68 70 72 202 CONECT 70 69 71 203 204 CONECT 71 70 205 CONECT 72 69 73 74 CONECT 73 72 CONECT 74 72 75 206 CONECT 75 74 76 81 207 CONECT 76 75 77 208 209 CONECT 77 76 78 210 211 CONECT 78 77 79 80 CONECT 79 78 212 213 CONECT 80 78 CONECT 81 75 82 83 CONECT 82 81 CONECT 83 81 84 214 CONECT 84 83 85 89 215 CONECT 85 84 86 216 217 CONECT 86 85 87 88 218 CONECT 87 86 219 220 221 CONECT 88 86 222 223 224 CONECT 89 84 90 91 CONECT 90 89 CONECT 91 89 92 225 CONECT 92 91 93 96 226 CONECT 93 92 94 95 227 CONECT 94 93 228 229 230 CONECT 95 93 231 232 233 CONECT 96 92 97 98 CONECT 97 96 CONECT 98 96 99 234 CONECT 99 98 100 108 235 CONECT 100 99 101 236 237 CONECT 101 100 102 107 CONECT 102 101 103 238 CONECT 103 102 104 239 CONECT 104 103 105 106 CONECT 105 104 240 CONECT 106 104 107 241 CONECT 107 106 101 242 CONECT 108 99 109 110 CONECT 109 108 CONECT 110 108 111 243 CONECT 111 110 112 119 244 CONECT 112 111 113 245 246 CONECT 113 112 114 247 248 CONECT 114 113 115 249 250 CONECT 115 114 116 251 CONECT 116 115 117 118 CONECT 117 116 252 CONECT 118 116 253 254 CONECT 119 111 120 121 CONECT 120 119 CONECT 121 119 59 255 CONECT 122 41 123 124 256 CONECT 123 122 257 258 259 CONECT 124 122 260 261 262 CONECT 125 9 126 127 263 CONECT 126 125 264 265 266 CONECT 127 125 267 268 269 CONECT 128 5 129 130 CONECT 129 128 CONECT 130 128 131 270 CONECT 131 130 132 137 271 CONECT 132 131 133 272 273 CONECT 133 132 134 274 275 CONECT 134 133 135 276 277 CONECT 135 134 136 278 279 CONECT 136 135 280 281 CONECT 137 131 138 139 CONECT 138 137 CONECT 139 137 140 143 CONECT 140 139 141 282 283 CONECT 141 140 142 284 285 CONECT 142 141 143 286 287 CONECT 143 142 144 139 288 CONECT 144 143 145 146 CONECT 145 144 CONECT 146 144 289 CONECT 147 1 CONECT 148 1 CONECT 149 1 CONECT 150 2 CONECT 151 2 CONECT 152 3 CONECT 153 4 CONECT 154 4 CONECT 155 4 CONECT 156 5 CONECT 157 6 CONECT 158 9 CONECT 159 10 CONECT 160 13 CONECT 161 14 CONECT 162 14 CONECT 163 16 CONECT 164 16 CONECT 165 18 CONECT 166 21 CONECT 167 22 CONECT 168 22 CONECT 169 23 CONECT 170 24 CONECT 171 27 CONECT 172 28 CONECT 173 28 CONECT 174 30 CONECT 175 32 CONECT 176 33 CONECT 177 34 CONECT 178 37 CONECT 179 37 CONECT 180 38 CONECT 181 41 CONECT 182 42 CONECT 183 45 CONECT 184 46 CONECT 185 46 CONECT 186 48 CONECT 187 49 CONECT 188 51 CONECT 189 52 CONECT 190 53 CONECT 191 54 CONECT 192 56 CONECT 193 59 CONECT 194 60 CONECT 195 60 CONECT 196 61 CONECT 197 61 CONECT 198 64 CONECT 199 65 CONECT 200 65 CONECT 201 68 CONECT 202 69 CONECT 203 70 CONECT 204 70 CONECT 205 71 CONECT 206 74 CONECT 207 75 CONECT 208 76 CONECT 209 76 CONECT 210 77 CONECT 211 77 CONECT 212 79 CONECT 213 79 CONECT 214 83 CONECT 215 84 CONECT 216 85 CONECT 217 85 CONECT 218 86 CONECT 219 87 CONECT 220 87 CONECT 221 87 CONECT 222 88 CONECT 223 88 CONECT 224 88 CONECT 225 91 CONECT 226 92 CONECT 227 93 CONECT 228 94 CONECT 229 94 CONECT 230 94 CONECT 231 95 CONECT 232 95 CONECT 233 95 CONECT 234 98 CONECT 235 99 CONECT 236 100 CONECT 237 100 CONECT 238 102 CONECT 239 103 CONECT 240 105 CONECT 241 106 CONECT 242 107 CONECT 243 110 CONECT 244 111 CONECT 245 112 CONECT 246 112 CONECT 247 113 CONECT 248 113 CONECT 249 114 CONECT 250 114 CONECT 251 115 CONECT 252 117 CONECT 253 118 CONECT 254 118 CONECT 255 121 CONECT 256 122 CONECT 257 123 CONECT 258 123 CONECT 259 123 CONECT 260 124 CONECT 261 124 CONECT 262 124 CONECT 263 125 CONECT 264 126 CONECT 265 126 CONECT 266 126 CONECT 267 127 CONECT 268 127 CONECT 269 127 CONECT 270 130 CONECT 271 131 CONECT 272 132 CONECT 273 132 CONECT 274 133 CONECT 275 133 CONECT 276 134 CONECT 277 134 CONECT 278 135 CONECT 279 135 CONECT 280 136 CONECT 281 136 CONECT 282 140 CONECT 283 140 CONECT 284 141 CONECT 285 141 CONECT 286 142 CONECT 287 142 CONECT 288 143 CONECT 289 146 MASTER 0 0 0 0 0 0 0 0 289 0 588 0 END SMILES for NP0006416 (Lariatin A)[H]OC(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])C2([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C2=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C23)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])N=C([H])N2[H])C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C1([H])[H] INCHI for NP0006416 (Lariatin A)InChI=1S/C94H143N27O25/c1-11-50(10)77(91(143)111-60(20-14-15-31-95)92(144)121-33-17-22-68(121)93(145)146)120-90(142)76(49(8)9)119-85(137)65(38-70(97)126)114-87(139)67(44-123)116-82(134)64(37-53-40-100-45-105-53)106-73(129)42-104-88(140)74(47(4)5)117-84(136)63(36-52-39-102-56-19-13-12-18-55(52)56)113-80(132)59-28-30-71(127)103-41-72(128)107-66(43-122)86(138)110-58(27-29-69(96)125)79(131)112-61(34-46(2)3)83(135)118-75(48(6)7)89(141)115-62(35-51-23-25-54(124)26-24-51)81(133)108-57(78(130)109-59)21-16-32-101-94(98)99/h12-13,18-19,23-26,39-40,45-50,57-68,74-77,102,122-124H,11,14-17,20-22,27-38,41-44,95H2,1-10H3,(H2,96,125)(H2,97,126)(H,100,105)(H,103,127)(H,104,140)(H,106,129)(H,107,128)(H,108,133)(H,109,130)(H,110,138)(H,111,143)(H,112,131)(H,113,132)(H,114,139)(H,115,141)(H,116,134)(H,117,136)(H,118,135)(H,119,137)(H,120,142)(H,145,146)(H4,98,99,101)/t50-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,74-,75-,76-,77-/m0/s1 3D Structure for NP0006416 (Lariatin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C94H143N27O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2051.3420 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2050.07484 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-1-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{[(5S,8S,11S,14S,17S,20S,23S)-20-(3-carbamimidamidopropyl)-8-(2-carbamoylethyl)-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-14-(propan-2-yl)-1,4,7,10,13,16,19,22-octaazacyclohexacosan-23-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]acetamido}-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-methylbutanamido]-3-methylpentanamido]hexanoyl]pyrrolidine-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-1-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{[(5S,8S,11S,14S,17S,20S,23S)-20-(3-carbamimidamidopropyl)-8-(2-carbamoylethyl)-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-isopropyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octaazacyclohexacosan-23-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]acetamido}-3-(3H-imidazol-4-yl)propanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-methylbutanamido]-3-methylpentanamido]hexanoyl]pyrrolidine-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)C1CCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C94H143N27O25/c1-11-50(10)77(91(143)111-60(20-14-15-31-95)92(144)121-33-17-22-68(121)93(145)146)120-90(142)76(49(8)9)119-85(137)65(38-70(97)126)114-87(139)67(44-123)116-82(134)64(37-53-40-100-45-105-53)106-73(129)42-104-88(140)74(47(4)5)117-84(136)63(36-52-39-102-56-19-13-12-18-55(52)56)113-80(132)59-28-30-71(127)103-41-72(128)107-66(43-122)86(138)110-58(27-29-69(96)125)79(131)112-61(34-46(2)3)83(135)118-75(48(6)7)89(141)115-62(35-51-23-25-54(124)26-24-51)81(133)108-57(78(130)109-59)21-16-32-101-94(98)99/h12-13,18-19,23-26,39-40,45-50,57-68,74-77,102,122-124H,11,14-17,20-22,27-38,41-44,95H2,1-10H3,(H2,96,125)(H2,97,126)(H,100,105)(H,103,127)(H,104,140)(H,106,129)(H,107,128)(H,108,133)(H,109,130)(H,110,138)(H,111,143)(H,112,131)(H,113,132)(H,114,139)(H,115,141)(H,116,134)(H,117,136)(H,118,135)(H,119,137)(H,120,142)(H,145,146)(H4,98,99,101)/t50-,57-,58-,59?,60-,61-,62-,63-,64-,65-,66-,67-,68-,74-,75-,76-,77-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZYWDOXCVVHITIW-QFBVMFCQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA004319 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442528 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584289 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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