Showing NP-Card for Marinostatin (NP0005684)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:52:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:52:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005684 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Marinostatin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Marinostatin is found in Alteromonas sp. Marinostatin was first documented in 2005 (PMID: 15709758). Based on a literature review very few articles have been published on (2S)-2-({[(1S,4S,10S,13S,16S,19S,20R,24S,27S,30S)-19-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxypropylidene]amino}-13-(3-carbamimidamidopropyl)-3,12,15,18,25,28,35-heptahydroxy-27-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-20-methyl-16-[2-(methylsulfanyl)ethyl]-9,22,32-trioxo-21,33-dioxa-2,8,11,14,17,26,29,36-octaazatricyclo[22.10.2.0⁴,⁸]Hexatriaconta-2,11,14,17,25,28,35-heptaen-30-yl](hydroxy)methylidene}amino)pentanedioic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005684 (Marinostatin)
Mrv1652307012118043D
180184 0 0 0 0 999 V2000
-6.3089 -1.9807 4.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9702 -2.9755 4.6631 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8198 -3.6117 3.4862 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8241 -2.7292 2.8839 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1067 -1.5498 2.0641 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8559 -0.5155 2.7471 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5313 0.5777 2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7577 0.7787 2.5958 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0380 1.5848 1.2616 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1352 2.3730 0.7565 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1278 3.2209 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0856 3.3592 -1.0397 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3560 3.9502 -0.7669 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9104 3.2347 -2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0094 5.3261 -1.1101 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6596 6.3633 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5008 6.0668 0.4767 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3901 7.7886 -0.6631 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4936 7.9412 -1.7821 N 0 0 1 0 0 0 0 0 0 0 0 0
-7.6581 8.5699 -0.8576 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4275 10.0106 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3228 10.8345 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1266 12.1860 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0304 12.7629 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1407 11.9125 -2.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3349 10.5631 -2.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1699 2.5965 2.0483 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6166 1.9718 3.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2334 3.1976 1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1955 2.6422 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0703 2.8352 -0.7051 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2089 1.8073 1.2245 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2096 2.0582 0.6704 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4465 1.2435 -0.4914 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5037 0.3735 -0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4045 0.6751 -1.6595 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7513 -0.9743 -0.1717 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2177 -1.0300 0.1399 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9288 0.0890 -0.2718 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2118 0.3975 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0199 0.7028 -0.8504 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6870 0.3975 1.4629 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3376 1.6953 1.9277 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0433 2.3804 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6717 3.5253 0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1608 1.7752 0.2294 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9453 2.3289 -0.8571 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2000 2.8984 -0.2261 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1488 3.5197 -1.2101 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3425 4.1071 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4129 3.9751 0.7512 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3245 4.7704 -1.1974 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3035 1.3446 -1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9863 0.1009 -1.7584 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0054 1.6455 -3.0234 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4079 2.5092 2.6642 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4926 3.4725 2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7017 4.6833 2.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2693 3.2968 1.4240 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8449 4.6286 0.8367 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4688 5.5323 1.8495 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2002 2.6921 2.1833 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1369 1.9020 1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9283 0.8556 2.5144 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3026 -1.9452 -1.1424 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8177 -3.2161 -1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0663 -3.4400 -2.6745 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1161 -4.3125 -0.5504 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2370 -5.2113 -1.1228 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2691 -6.2377 0.0167 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9224 -6.1788 0.6753 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1426 -5.3008 -0.2314 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7807 -5.4112 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0418 -5.6941 0.3538 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1428 -5.2636 -1.9286 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.5282 -3.3218 -1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0805 -4.5474 -0.4851 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1907 -4.5598 -1.5240 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0908 -5.7737 -1.2971 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6731 -5.6744 0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9629 -6.6783 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5243 -6.4470 2.0588 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7458 -8.0224 0.3806 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0375 -2.1857 -0.4446 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6862 -1.7816 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9624 -1.5763 0.6225 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3080 -2.4317 4.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3353 -0.9778 4.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3253 -1.8387 2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3551 -4.2616 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2309 -4.4464 4.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1417 -3.4105 2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0734 -1.0412 1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8618 -0.6247 3.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3992 1.1416 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0424 2.2815 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1247 3.9621 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0006 3.3142 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6200 2.1641 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4250 3.6738 -2.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3181 5.5762 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8433 8.2592 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5013 7.7485 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3073 8.4822 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3979 10.3880 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0450 12.8351 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8784 13.8187 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0710 12.3321 -3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4188 9.9151 -3.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8678 3.3960 2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1164 1.0159 3.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4744 1.7318 3.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9813 2.6674 3.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3601 0.7176 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1769 2.1143 2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1495 3.1152 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6645 1.3599 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1747 -1.1537 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3003 -1.0774 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8652 0.2179 2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3699 -0.4813 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1746 1.3579 2.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4742 0.8340 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4424 3.1993 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9589 3.6901 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7790 2.0989 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4579 2.3207 3.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4969 2.6475 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7755 5.0825 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0169 4.5730 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7361 5.0925 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2647 2.9148 3.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4615 -1.6462 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5638 -3.9963 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1760 -4.6680 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0089 -5.5584 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6273 -5.5162 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6202 -4.3700 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9388 -5.7752 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5432 -6.4572 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7785 -8.3846 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5715 -8.6453 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1678 -1.5882 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
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3101 1 0 0 0 0
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M END
3D MOL for NP0005684 (Marinostatin)
RDKit 3D
180184 0 0 0 0 0 0 0 0999 V2000
-6.3089 -1.9807 4.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9702 -2.9755 4.6631 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8198 -3.6117 3.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8241 -2.7292 2.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1067 -1.5498 2.0641 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8559 -0.5155 2.7471 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5313 0.5777 2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7577 0.7787 2.5958 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0380 1.5848 1.2616 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1352 2.3730 0.7565 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1278 3.2209 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0856 3.3592 -1.0397 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3560 3.9502 -0.7669 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9104 3.2347 -2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0094 5.3261 -1.1101 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6596 6.3633 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5008 6.0668 0.4767 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3901 7.7886 -0.6631 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4936 7.9412 -1.7821 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6581 8.5699 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4275 10.0106 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3228 10.8345 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1266 12.1860 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0304 12.7629 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1407 11.9125 -2.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3349 10.5631 -2.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1699 2.5965 2.0483 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6166 1.9718 3.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2334 3.1976 1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1955 2.6422 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0703 2.8352 -0.7051 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2089 1.8073 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2096 2.0582 0.6704 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4465 1.2435 -0.4914 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5037 0.3735 -0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4045 0.6751 -1.6595 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7513 -0.9743 -0.1717 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2177 -1.0300 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9288 0.0890 -0.2718 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2118 0.3975 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0199 0.7028 -0.8504 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6870 0.3975 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3376 1.6953 1.9277 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0433 2.3804 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6717 3.5253 0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1608 1.7752 0.2294 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9453 2.3289 -0.8571 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2000 2.8984 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1488 3.5197 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3425 4.1071 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4129 3.9751 0.7512 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3245 4.7704 -1.1974 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3035 1.3446 -1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9863 0.1009 -1.7584 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0054 1.6455 -3.0234 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4079 2.5092 2.6642 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4926 3.4725 2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7017 4.6833 2.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2693 3.2968 1.4240 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8449 4.6286 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4688 5.5323 1.8495 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2002 2.6921 2.1833 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1369 1.9020 1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9283 0.8556 2.5144 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3026 -1.9452 -1.1424 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8177 -3.2161 -1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0663 -3.4400 -2.6745 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1161 -4.3125 -0.5504 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2370 -5.2113 -1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2691 -6.2377 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9224 -6.1788 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1426 -5.3008 -0.2314 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7807 -5.4112 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0418 -5.6941 0.3538 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1428 -5.2636 -1.9286 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7832 -6.0401 -3.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7208 -7.5098 -2.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7009 -8.1979 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6190 -9.5577 -1.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5073 -10.2246 -2.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3592 -11.5773 -2.0971 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 -9.5659 -2.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4076 -8.2166 -3.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3064 -3.9503 -2.3013 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5282 -3.3218 -1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1709 -2.6559 -2.8801 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1863 -3.3572 -0.6436 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0805 -4.5474 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1907 -4.5598 -1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0908 -5.7737 -1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6731 -5.6744 0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9629 -6.6783 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5243 -6.4470 2.0588 N 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0424 2.2815 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1247 3.9621 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0006 3.3142 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6200 2.1641 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4250 3.6738 -2.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8433 8.2592 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5013 7.7485 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2802 8.1448 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3073 8.4822 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3979 10.3880 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0450 12.8351 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8784 13.8187 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0710 12.3321 -3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8678 3.3960 2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1164 1.0159 3.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4744 1.7318 3.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9813 2.6674 3.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3601 0.7176 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1769 2.1143 2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1495 3.1152 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6645 1.3599 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1747 -1.1537 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6848 -1.9953 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3003 -1.0774 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8652 0.2179 2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3699 -0.4813 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1746 1.3579 2.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4742 0.8340 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4424 3.1993 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9589 3.6901 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7790 2.0989 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6342 2.7160 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7198 4.3301 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2716 5.7803 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6983 1.0324 -3.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4579 2.3207 3.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4969 2.6475 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7755 5.0825 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0169 4.5730 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7361 5.0925 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2647 2.9148 3.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4615 -1.6462 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5638 -3.9963 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1760 -4.6680 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9006 -5.6741 -2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4472 -7.2482 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0687 -5.9358 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0089 -5.5584 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4784 -7.1493 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8399 -5.9033 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1546 -5.8514 -3.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8259 -5.8135 -3.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5727 -7.6387 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4220 -10.0409 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7208 -12.2301 -2.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3630 -3.3804 -2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4267 -3.3611 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6202 -4.3700 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7552 -4.6983 -2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7696 -3.6372 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9388 -5.7752 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7785 -8.3846 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5715 -8.6453 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1678 -1.5882 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
9 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
47 53 1 0
53 54 2 0
53 55 1 0
43 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
59 62 1 0
62 63 1 0
63 64 2 0
37 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
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78 79 1 0
79 80 2 0
80 81 1 0
80 82 1 0
82 83 2 0
75 84 1 0
84 85 1 0
85 86 2 0
85 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 2 3
92 93 1 0
92 94 1 0
87 95 1 0
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96 97 2 0
96 5 1 0
26 21 1 0
63 33 1 0
72 68 1 0
83 77 1 0
1 98 1 0
1 99 1 0
1100 1 0
3101 1 0
3102 1 0
4103 1 0
4104 1 0
5105 1 6
6106 1 0
9107 1 6
10108 1 0
13109 1 1
14110 1 0
14111 1 0
14112 1 0
15113 1 0
18114 1 1
19115 1 0
19116 1 0
20117 1 0
20118 1 0
22119 1 0
23120 1 0
24121 1 0
25122 1 0
26123 1 0
27124 1 1
28125 1 0
28126 1 0
28127 1 0
32128 1 0
32129 1 0
33130 1 6
34131 1 0
37132 1 1
38133 1 0
38134 1 0
42135 1 0
42136 1 0
43137 1 1
46138 1 0
47139 1 6
48140 1 0
48141 1 0
49142 1 0
49143 1 0
52144 1 0
55145 1 0
56146 1 0
59147 1 6
60148 1 0
60149 1 0
61150 1 0
62151 1 0
65152 1 0
68153 1 1
69154 1 0
69155 1 0
70156 1 0
70157 1 0
71158 1 0
71159 1 0
75160 1 1
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78163 1 0
79164 1 0
81165 1 0
82166 1 0
83167 1 0
84168 1 0
87169 1 1
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88171 1 0
89172 1 0
89173 1 0
90174 1 0
90175 1 0
93176 1 0
93177 1 0
94178 1 0
94179 1 0
95180 1 0
M END
3D SDF for NP0005684 (Marinostatin)
Mrv1652307012118043D
180184 0 0 0 0 999 V2000
-6.3089 -1.9807 4.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9702 -2.9755 4.6631 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8198 -3.6117 3.4862 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8241 -2.7292 2.8839 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1067 -1.5498 2.0641 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8559 -0.5155 2.7471 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5313 0.5777 2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7577 0.7787 2.5958 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0380 1.5848 1.2616 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1352 2.3730 0.7565 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1278 3.2209 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0856 3.3592 -1.0397 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3560 3.9502 -0.7669 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9104 3.2347 -2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0094 5.3261 -1.1101 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6596 6.3633 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5008 6.0668 0.4767 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3901 7.7886 -0.6631 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4936 7.9412 -1.7821 N 0 0 1 0 0 0 0 0 0 0 0 0
-7.6581 8.5699 -0.8576 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4275 10.0106 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3228 10.8345 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1266 12.1860 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0304 12.7629 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1407 11.9125 -2.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3349 10.5631 -2.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1699 2.5965 2.0483 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6166 1.9718 3.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2334 3.1976 1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1955 2.6422 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0703 2.8352 -0.7051 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2089 1.8073 1.2245 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2096 2.0582 0.6704 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4465 1.2435 -0.4914 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5037 0.3735 -0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4045 0.6751 -1.6595 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7513 -0.9743 -0.1717 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2177 -1.0300 0.1399 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9288 0.0890 -0.2718 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2118 0.3975 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0199 0.7028 -0.8504 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6870 0.3975 1.4629 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3376 1.6953 1.9277 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0433 2.3804 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6717 3.5253 0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1608 1.7752 0.2294 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9453 2.3289 -0.8571 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2000 2.8984 -0.2261 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1488 3.5197 -1.2101 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3425 4.1071 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4129 3.9751 0.7512 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3245 4.7704 -1.1974 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3035 1.3446 -1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9863 0.1009 -1.7584 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0054 1.6455 -3.0234 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4079 2.5092 2.6642 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4926 3.4725 2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7017 4.6833 2.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2693 3.2968 1.4240 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8449 4.6286 0.8367 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4688 5.5323 1.8495 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2002 2.6921 2.1833 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1369 1.9020 1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9283 0.8556 2.5144 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3026 -1.9452 -1.1424 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8177 -3.2161 -1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0663 -3.4400 -2.6745 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1161 -4.3125 -0.5504 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2370 -5.2113 -1.1228 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2691 -6.2377 0.0167 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9224 -6.1788 0.6753 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1426 -5.3008 -0.2314 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7807 -5.4112 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0418 -5.6941 0.3538 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1428 -5.2636 -1.9286 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7832 -6.0401 -3.0696 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7208 -7.5098 -2.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7009 -8.1979 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6190 -9.5577 -1.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5073 -10.2246 -2.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3592 -11.5773 -2.0971 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 -9.5659 -2.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4076 -8.2166 -3.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3064 -3.9503 -2.3013 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5282 -3.3218 -1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1709 -2.6559 -2.8801 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1863 -3.3572 -0.6436 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0805 -4.5474 -0.4851 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1907 -4.5598 -1.5240 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0908 -5.7737 -1.2971 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6731 -5.6744 0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9629 -6.6783 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5243 -6.4470 2.0588 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7458 -8.0224 0.3806 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0375 -2.1857 -0.4446 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6862 -1.7816 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9624 -1.5763 0.6225 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3080 -2.4317 4.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3353 -0.9778 4.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3253 -1.8387 2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3551 -4.2616 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2309 -4.4464 4.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1417 -3.4105 2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1447 -2.3847 3.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0734 -1.0412 1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8618 -0.6247 3.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3992 1.1416 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0424 2.2815 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1247 3.9621 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0006 3.3142 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6200 2.1641 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4250 3.6738 -2.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3181 5.5762 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8433 8.2592 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5213 8.9040 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5013 7.7485 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2802 8.1448 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3073 8.4822 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3979 10.3880 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0450 12.8351 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8784 13.8187 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0710 12.3321 -3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4188 9.9151 -3.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8678 3.3960 2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1164 1.0159 3.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4744 1.7318 3.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9813 2.6674 3.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3601 0.7176 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1769 2.1143 2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1495 3.1152 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6645 1.3599 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1747 -1.1537 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6848 -1.9953 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3003 -1.0774 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8652 0.2179 2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3699 -0.4813 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1746 1.3579 2.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4742 0.8340 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4424 3.1993 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9589 3.6901 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7790 2.0989 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6342 2.7160 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7198 4.3301 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2716 5.7803 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6983 1.0324 -3.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4579 2.3207 3.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4969 2.6475 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7755 5.0825 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0169 4.5730 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7361 5.0925 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2647 2.9148 3.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4615 -1.6462 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5638 -3.9963 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1760 -4.6680 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9006 -5.6741 -2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4472 -7.2482 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0687 -5.9358 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0089 -5.5584 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4784 -7.1493 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8399 -5.9033 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1546 -5.8514 -3.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8259 -5.8135 -3.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5727 -7.6387 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4220 -10.0409 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7208 -12.2301 -2.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3862 -10.0674 -3.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1516 -7.6362 -3.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3630 -3.3804 -2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4267 -3.3611 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6273 -5.5162 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6202 -4.3700 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7552 -4.6983 -2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7696 -3.6372 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5461 -6.7208 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9388 -5.7752 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5432 -6.4572 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8984 -6.2619 2.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7785 -8.3846 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5715 -8.6453 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1678 -1.5882 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
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13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
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18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
9 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
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33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
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37 38 1 0 0 0 0
38 39 1 0 0 0 0
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40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
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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
50 51 2 0 0 0 0
50 52 1 0 0 0 0
47 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
43 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
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59 60 1 0 0 0 0
60 61 1 0 0 0 0
59 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
37 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
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78 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
82 83 2 0 0 0 0
75 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 2 3 0 0 0
92 93 1 0 0 0 0
92 94 1 0 0 0 0
87 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
96 5 1 0 0 0 0
26 21 1 0 0 0 0
63 33 1 0 0 0 0
72 68 1 0 0 0 0
83 77 1 0 0 0 0
1 98 1 0 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
3101 1 0 0 0 0
3102 1 0 0 0 0
4103 1 0 0 0 0
4104 1 0 0 0 0
5105 1 6 0 0 0
6106 1 0 0 0 0
9107 1 6 0 0 0
10108 1 0 0 0 0
13109 1 1 0 0 0
14110 1 0 0 0 0
14111 1 0 0 0 0
14112 1 0 0 0 0
15113 1 0 0 0 0
18114 1 1 0 0 0
19115 1 0 0 0 0
19116 1 0 0 0 0
20117 1 0 0 0 0
20118 1 0 0 0 0
22119 1 0 0 0 0
23120 1 0 0 0 0
24121 1 0 0 0 0
25122 1 0 0 0 0
26123 1 0 0 0 0
27124 1 1 0 0 0
28125 1 0 0 0 0
28126 1 0 0 0 0
28127 1 0 0 0 0
32128 1 0 0 0 0
32129 1 0 0 0 0
33130 1 6 0 0 0
34131 1 0 0 0 0
37132 1 1 0 0 0
38133 1 0 0 0 0
38134 1 0 0 0 0
42135 1 0 0 0 0
42136 1 0 0 0 0
43137 1 1 0 0 0
46138 1 0 0 0 0
47139 1 6 0 0 0
48140 1 0 0 0 0
48141 1 0 0 0 0
49142 1 0 0 0 0
49143 1 0 0 0 0
52144 1 0 0 0 0
55145 1 0 0 0 0
56146 1 0 0 0 0
59147 1 6 0 0 0
60148 1 0 0 0 0
60149 1 0 0 0 0
61150 1 0 0 0 0
62151 1 0 0 0 0
65152 1 0 0 0 0
68153 1 1 0 0 0
69154 1 0 0 0 0
69155 1 0 0 0 0
70156 1 0 0 0 0
70157 1 0 0 0 0
71158 1 0 0 0 0
71159 1 0 0 0 0
75160 1 1 0 0 0
76161 1 0 0 0 0
76162 1 0 0 0 0
78163 1 0 0 0 0
79164 1 0 0 0 0
81165 1 0 0 0 0
82166 1 0 0 0 0
83167 1 0 0 0 0
84168 1 0 0 0 0
87169 1 1 0 0 0
88170 1 0 0 0 0
88171 1 0 0 0 0
89172 1 0 0 0 0
89173 1 0 0 0 0
90174 1 0 0 0 0
90175 1 0 0 0 0
93176 1 0 0 0 0
93177 1 0 0 0 0
94178 1 0 0 0 0
94179 1 0 0 0 0
95180 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005684
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]1([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@@]3([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])[H])C([H])([H])C4=C([H])C([H])=C([H])C([H])=C4[H])C([H])([H])[H])[C@]([H])(OC(=O)C2([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])OC(=O)C1([H])[H])C([H])([H])O[H])C(=O)O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H83N15O21S/c1-29(65-49(83)34(61)23-31-9-5-4-6-10-31)48(82)74-47-30(2)96-46(81)26-39-53(87)72-41(27-76)54(88)69-38(52(86)68-37(59(93)94)17-18-44(78)79)25-45(80)95-28-42(55(89)70-39)73-56(90)43-12-8-21-75(43)58(92)40(24-32-13-15-33(77)16-14-32)71-50(84)35(11-7-20-64-60(62)63)66-51(85)36(19-22-97-3)67-57(47)91/h4-6,9-10,13-16,29-30,34-43,47,76-77H,7-8,11-12,17-28,61H2,1-3H3,(H,65,83)(H,66,85)(H,67,91)(H,68,86)(H,69,88)(H,70,89)(H,71,84)(H,72,87)(H,73,90)(H,74,82)(H,78,79)(H,93,94)(H4,62,63,64)/t29-,30+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,47-/m0/s1
> <INCHI_KEY>
JZUVZIYGKYSJHT-JFCKRRLISA-N
> <FORMULA>
C60H83N15O21S
> <MOLECULAR_WEIGHT>
1382.47
> <EXACT_MASS>
1381.560865927
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
180
> <JCHEM_AVERAGE_POLARIZABILITY>
139.5587552910458
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(1S,4S,10S,13S,16S,19S,20R,24S,27S,30S)-19-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]propanamido]-13-{3-[(diaminomethylidene)amino]propyl}-27-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-20-methyl-16-[2-(methylsulfanyl)ethyl]-3,9,12,15,18,22,25,28,32,35-decaoxo-21,33-dioxa-2,8,11,14,17,26,29,36-octaazatricyclo[22.10.2.0^{4,8}]hexatriacontan-30-yl]formamido}pentanedioic acid
> <ALOGPS_LOGP>
-2.23
> <JCHEM_LOGP>
-10.454987332881153
> <ALOGPS_LOGS>
-3.77
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.534917398761986
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7997820062480296
> <JCHEM_PKA_STRONGEST_BASIC>
11.409566263642454
> <JCHEM_POLAR_SURFACE_AREA>
569.3899999999999
> <JCHEM_REFRACTIVITY>
334.82510000000036
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.32e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1S,4S,10S,13S,16S,19S,20R,24S,27S,30S)-19-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]propanamido]-13-{3-[(diaminomethylidene)amino]propyl}-27-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-20-methyl-16-[2-(methylsulfanyl)ethyl]-3,9,12,15,18,22,25,28,32,35-decaoxo-21,33-dioxa-2,8,11,14,17,26,29,36-octaazatricyclo[22.10.2.0^{4,8}]hexatriacontan-30-yl]formamido}pentanedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005684 (Marinostatin)
RDKit 3D
180184 0 0 0 0 0 0 0 0999 V2000
-6.3089 -1.9807 4.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9702 -2.9755 4.6631 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8198 -3.6117 3.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8241 -2.7292 2.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1067 -1.5498 2.0641 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8559 -0.5155 2.7471 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5313 0.5777 2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7577 0.7787 2.5958 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0380 1.5848 1.2616 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1352 2.3730 0.7565 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1278 3.2209 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0856 3.3592 -1.0397 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3560 3.9502 -0.7669 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9104 3.2347 -2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0094 5.3261 -1.1101 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6596 6.3633 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5008 6.0668 0.4767 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3901 7.7886 -0.6631 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4936 7.9412 -1.7821 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6581 8.5699 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4275 10.0106 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3228 10.8345 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1266 12.1860 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0304 12.7629 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1407 11.9125 -2.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3349 10.5631 -2.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1699 2.5965 2.0483 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6166 1.9718 3.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2334 3.1976 1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1955 2.6422 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0703 2.8352 -0.7051 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2089 1.8073 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2096 2.0582 0.6704 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4465 1.2435 -0.4914 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5037 0.3735 -0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4045 0.6751 -1.6595 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7513 -0.9743 -0.1717 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2177 -1.0300 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9288 0.0890 -0.2718 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2118 0.3975 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0199 0.7028 -0.8504 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6870 0.3975 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3376 1.6953 1.9277 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0433 2.3804 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6717 3.5253 0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1608 1.7752 0.2294 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9453 2.3289 -0.8571 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2000 2.8984 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1488 3.5197 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3425 4.1071 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4129 3.9751 0.7512 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3245 4.7704 -1.1974 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3035 1.3446 -1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9863 0.1009 -1.7584 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0054 1.6455 -3.0234 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4079 2.5092 2.6642 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4926 3.4725 2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7017 4.6833 2.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2693 3.2968 1.4240 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8449 4.6286 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4688 5.5323 1.8495 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2002 2.6921 2.1833 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1369 1.9020 1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9283 0.8556 2.5144 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0005684 (Marinostatin)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 -6.309 -1.981 4.048 0.00 0.00 C+0 HETATM 2 S UNK 0 -4.970 -2.975 4.663 0.00 0.00 S+0 HETATM 3 C UNK 0 -3.820 -3.612 3.486 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.824 -2.729 2.884 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.107 -1.550 2.064 0.00 0.00 C+0 HETATM 6 N UNK 0 -3.856 -0.516 2.747 0.00 0.00 N+0 HETATM 7 C UNK 0 -4.531 0.578 2.222 0.00 0.00 C+0 HETATM 8 O UNK 0 -5.758 0.779 2.596 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.038 1.585 1.262 0.00 0.00 C+0 HETATM 10 N UNK 0 -5.135 2.373 0.757 0.00 0.00 N+0 HETATM 11 C UNK 0 -5.128 3.221 -0.373 0.00 0.00 C+0 HETATM 12 O UNK 0 -4.086 3.359 -1.040 0.00 0.00 O+0 HETATM 13 C UNK 0 -6.356 3.950 -0.767 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.910 3.235 -2.000 0.00 0.00 C+0 HETATM 15 N UNK 0 -6.009 5.326 -1.110 0.00 0.00 N+0 HETATM 16 C UNK 0 -6.660 6.363 -0.405 0.00 0.00 C+0 HETATM 17 O UNK 0 -7.501 6.067 0.477 0.00 0.00 O+0 HETATM 18 C UNK 0 -6.390 7.789 -0.663 0.00 0.00 C+0 HETATM 19 N UNK 0 -5.494 7.941 -1.782 0.00 0.00 N+0 HETATM 20 C UNK 0 -7.658 8.570 -0.858 0.00 0.00 C+0 HETATM 21 C UNK 0 -7.428 10.011 -1.100 0.00 0.00 C+0 HETATM 22 C UNK 0 -7.323 10.835 0.029 0.00 0.00 C+0 HETATM 23 C UNK 0 -7.127 12.186 -0.167 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.030 12.763 -1.424 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.141 11.912 -2.500 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.335 10.563 -2.358 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.170 2.596 2.048 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.617 1.972 3.282 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.233 3.198 1.209 0.00 0.00 O+0 HETATM 30 C UNK 0 -1.196 2.642 0.519 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.070 2.835 -0.705 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.209 1.807 1.224 0.00 0.00 C+0 HETATM 33 C UNK 0 1.210 2.058 0.670 0.00 0.00 C+0 HETATM 34 N UNK 0 1.446 1.244 -0.491 0.00 0.00 N+0 HETATM 35 C UNK 0 2.504 0.374 -0.784 0.00 0.00 C+0 HETATM 36 O UNK 0 3.405 0.675 -1.660 0.00 0.00 O+0 HETATM 37 C UNK 0 2.751 -0.974 -0.172 0.00 0.00 C+0 HETATM 38 C UNK 0 4.218 -1.030 0.140 0.00 0.00 C+0 HETATM 39 O UNK 0 4.929 0.089 -0.272 0.00 0.00 O+0 HETATM 40 C UNK 0 6.212 0.398 0.091 0.00 0.00 C+0 HETATM 41 O UNK 0 7.020 0.703 -0.850 0.00 0.00 O+0 HETATM 42 C UNK 0 6.687 0.398 1.463 0.00 0.00 C+0 HETATM 43 C UNK 0 7.338 1.695 1.928 0.00 0.00 C+0 HETATM 44 C UNK 0 8.043 2.380 0.830 0.00 0.00 C+0 HETATM 45 O UNK 0 7.672 3.525 0.405 0.00 0.00 O+0 HETATM 46 N UNK 0 9.161 1.775 0.229 0.00 0.00 N+0 HETATM 47 C UNK 0 9.945 2.329 -0.857 0.00 0.00 C+0 HETATM 48 C UNK 0 11.200 2.898 -0.226 0.00 0.00 C+0 HETATM 49 C UNK 0 12.149 3.520 -1.210 0.00 0.00 C+0 HETATM 50 C UNK 0 13.342 4.107 -0.496 0.00 0.00 C+0 HETATM 51 O UNK 0 13.413 3.975 0.751 0.00 0.00 O+0 HETATM 52 O UNK 0 14.325 4.770 -1.197 0.00 0.00 O+0 HETATM 53 C UNK 0 10.303 1.345 -1.868 0.00 0.00 C+0 HETATM 54 O UNK 0 9.986 0.101 -1.758 0.00 0.00 O+0 HETATM 55 O UNK 0 11.005 1.646 -3.023 0.00 0.00 O+0 HETATM 56 N UNK 0 6.408 2.509 2.664 0.00 0.00 N+0 HETATM 57 C UNK 0 5.493 3.473 2.263 0.00 0.00 C+0 HETATM 58 O UNK 0 5.702 4.683 2.656 0.00 0.00 O+0 HETATM 59 C UNK 0 4.269 3.297 1.424 0.00 0.00 C+0 HETATM 60 C UNK 0 3.845 4.629 0.837 0.00 0.00 C+0 HETATM 61 O UNK 0 3.469 5.532 1.849 0.00 0.00 O+0 HETATM 62 N UNK 0 3.200 2.692 2.183 0.00 0.00 N+0 HETATM 63 C UNK 0 2.137 1.902 1.784 0.00 0.00 C+0 HETATM 64 O UNK 0 1.928 0.856 2.514 0.00 0.00 O+0 HETATM 65 N UNK 0 2.303 -1.945 -1.142 0.00 0.00 N+0 HETATM 66 C UNK 0 2.818 -3.216 -1.426 0.00 0.00 C+0 HETATM 67 O UNK 0 3.066 -3.440 -2.675 0.00 0.00 O+0 HETATM 68 C UNK 0 3.116 -4.313 -0.550 0.00 0.00 C+0 HETATM 69 C UNK 0 4.237 -5.211 -1.123 0.00 0.00 C+0 HETATM 70 C UNK 0 4.269 -6.238 0.017 0.00 0.00 C+0 HETATM 71 C UNK 0 2.922 -6.179 0.675 0.00 0.00 C+0 HETATM 72 N UNK 0 2.143 -5.301 -0.231 0.00 0.00 N+0 HETATM 73 C UNK 0 0.781 -5.411 -0.625 0.00 0.00 C+0 HETATM 74 O UNK 0 -0.042 -5.694 0.354 0.00 0.00 O+0 HETATM 75 C UNK 0 0.143 -5.264 -1.929 0.00 0.00 C+0 HETATM 76 C UNK 0 0.783 -6.040 -3.070 0.00 0.00 C+0 HETATM 77 C UNK 0 0.721 -7.510 -2.799 0.00 0.00 C+0 HETATM 78 C UNK 0 1.701 -8.198 -2.127 0.00 0.00 C+0 HETATM 79 C UNK 0 1.619 -9.558 -1.871 0.00 0.00 C+0 HETATM 80 C UNK 0 0.507 -10.225 -2.314 0.00 0.00 C+0 HETATM 81 O UNK 0 0.359 -11.577 -2.097 0.00 0.00 O+0 HETATM 82 C UNK 0 -0.495 -9.566 -2.991 0.00 0.00 C+0 HETATM 83 C UNK 0 -0.408 -8.217 -3.243 0.00 0.00 C+0 HETATM 84 N UNK 0 -0.306 -3.950 -2.301 0.00 0.00 N+0 HETATM 85 C UNK 0 -1.528 -3.322 -1.991 0.00 0.00 C+0 HETATM 86 O UNK 0 -2.171 -2.656 -2.880 0.00 0.00 O+0 HETATM 87 C UNK 0 -2.186 -3.357 -0.644 0.00 0.00 C+0 HETATM 88 C UNK 0 -3.080 -4.547 -0.485 0.00 0.00 C+0 HETATM 89 C UNK 0 -4.191 -4.560 -1.524 0.00 0.00 C+0 HETATM 90 C UNK 0 -5.091 -5.774 -1.297 0.00 0.00 C+0 HETATM 91 N UNK 0 -5.673 -5.674 0.044 0.00 0.00 N+0 HETATM 92 C UNK 0 -5.963 -6.678 0.778 0.00 0.00 C+0 HETATM 93 N UNK 0 -6.524 -6.447 2.059 0.00 0.00 N+0 HETATM 94 N UNK 0 -5.746 -8.022 0.381 0.00 0.00 N+0 HETATM 95 N UNK 0 -3.038 -2.186 -0.445 0.00 0.00 N+0 HETATM 96 C UNK 0 -3.686 -1.782 0.725 0.00 0.00 C+0 HETATM 97 O UNK 0 -4.962 -1.576 0.623 0.00 0.00 O+0 HETATM 98 H UNK 0 -7.308 -2.432 4.353 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.335 -0.978 4.540 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.325 -1.839 2.970 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.355 -4.262 2.707 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.231 -4.446 4.041 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.142 -3.410 2.264 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.145 -2.385 3.759 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.073 -1.041 1.918 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.862 -0.625 3.810 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.399 1.142 0.474 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.042 2.281 1.325 0.00 0.00 H+0 HETATM 109 H UNK 0 -7.125 3.962 -0.003 0.00 0.00 H+0 HETATM 110 H UNK 0 -8.001 3.314 -2.091 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.620 2.164 -1.989 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.425 3.674 -2.889 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.318 5.576 -1.837 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.843 8.259 0.209 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.521 8.904 -2.176 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.501 7.749 -1.463 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.280 8.145 -1.695 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.307 8.482 0.048 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.398 10.388 0.999 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.045 12.835 0.692 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.878 13.819 -1.525 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.071 12.332 -3.503 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.419 9.915 -3.227 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.868 3.396 2.377 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.116 1.016 3.073 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.474 1.732 3.974 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.981 2.667 3.868 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.360 0.718 1.111 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.177 2.114 2.291 0.00 0.00 H+0 HETATM 130 H UNK 0 1.149 3.115 0.297 0.00 0.00 H+0 HETATM 131 H UNK 0 0.665 1.360 -1.222 0.00 0.00 H+0 HETATM 132 H UNK 0 2.175 -1.154 0.736 0.00 0.00 H+0 HETATM 133 H UNK 0 4.685 -1.995 -0.203 0.00 0.00 H+0 HETATM 134 H UNK 0 4.300 -1.077 1.246 0.00 0.00 H+0 HETATM 135 H UNK 0 5.865 0.218 2.215 0.00 0.00 H+0 HETATM 136 H UNK 0 7.370 -0.481 1.589 0.00 0.00 H+0 HETATM 137 H UNK 0 8.175 1.358 2.614 0.00 0.00 H+0 HETATM 138 H UNK 0 9.474 0.834 0.588 0.00 0.00 H+0 HETATM 139 H UNK 0 9.442 3.199 -1.350 0.00 0.00 H+0 HETATM 140 H UNK 0 10.959 3.690 0.521 0.00 0.00 H+0 HETATM 141 H UNK 0 11.779 2.099 0.314 0.00 0.00 H+0 HETATM 142 H UNK 0 12.634 2.716 -1.854 0.00 0.00 H+0 HETATM 143 H UNK 0 11.720 4.330 -1.821 0.00 0.00 H+0 HETATM 144 H UNK 0 14.272 5.780 -1.360 0.00 0.00 H+0 HETATM 145 H UNK 0 11.698 1.032 -3.417 0.00 0.00 H+0 HETATM 146 H UNK 0 6.458 2.321 3.739 0.00 0.00 H+0 HETATM 147 H UNK 0 4.497 2.648 0.567 0.00 0.00 H+0 HETATM 148 H UNK 0 4.776 5.082 0.378 0.00 0.00 H+0 HETATM 149 H UNK 0 3.017 4.573 0.135 0.00 0.00 H+0 HETATM 150 H UNK 0 2.736 5.093 2.345 0.00 0.00 H+0 HETATM 151 H UNK 0 3.265 2.915 3.233 0.00 0.00 H+0 HETATM 152 H UNK 0 1.462 -1.646 -1.723 0.00 0.00 H+0 HETATM 153 H UNK 0 3.564 -3.996 0.436 0.00 0.00 H+0 HETATM 154 H UNK 0 5.176 -4.668 -1.232 0.00 0.00 H+0 HETATM 155 H UNK 0 3.901 -5.674 -2.068 0.00 0.00 H+0 HETATM 156 H UNK 0 4.447 -7.248 -0.389 0.00 0.00 H+0 HETATM 157 H UNK 0 5.069 -5.936 0.741 0.00 0.00 H+0 HETATM 158 H UNK 0 3.009 -5.558 1.618 0.00 0.00 H+0 HETATM 159 H UNK 0 2.478 -7.149 0.868 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.840 -5.903 -1.822 0.00 0.00 H+0 HETATM 161 H UNK 0 0.155 -5.851 -3.960 0.00 0.00 H+0 HETATM 162 H UNK 0 1.826 -5.814 -3.250 0.00 0.00 H+0 HETATM 163 H UNK 0 2.573 -7.639 -1.795 0.00 0.00 H+0 HETATM 164 H UNK 0 2.422 -10.041 -1.337 0.00 0.00 H+0 HETATM 165 H UNK 0 0.721 -12.230 -2.803 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.386 -10.067 -3.354 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.152 -7.636 -3.763 0.00 0.00 H+0 HETATM 168 H UNK 0 0.363 -3.380 -2.900 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.427 -3.361 0.152 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.627 -5.516 -0.392 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.620 -4.370 0.493 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.755 -4.698 -2.533 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.770 -3.637 -1.525 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.546 -6.721 -1.345 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.939 -5.775 -1.991 0.00 0.00 H+0 HETATM 176 H UNK 0 -7.543 -6.457 2.225 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.898 -6.262 2.862 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.779 -8.385 0.246 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.572 -8.645 0.226 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.168 -1.588 -1.334 0.00 0.00 H+0 CONECT 1 2 98 99 100 CONECT 2 1 3 CONECT 3 2 4 101 102 CONECT 4 3 5 103 104 CONECT 5 4 6 96 105 CONECT 6 5 7 106 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 27 107 CONECT 10 9 11 108 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 15 109 CONECT 14 13 110 111 112 CONECT 15 13 16 113 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 20 114 CONECT 19 18 115 116 CONECT 20 18 21 117 118 CONECT 21 20 22 26 CONECT 22 21 23 119 CONECT 23 22 24 120 CONECT 24 23 25 121 CONECT 25 24 26 122 CONECT 26 25 21 123 CONECT 27 9 28 29 124 CONECT 28 27 125 126 127 CONECT 29 27 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 128 129 CONECT 33 32 34 63 130 CONECT 34 33 35 131 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 65 132 CONECT 38 37 39 133 134 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 135 136 CONECT 43 42 44 56 137 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 138 CONECT 47 46 48 53 139 CONECT 48 47 49 140 141 CONECT 49 48 50 142 143 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 144 CONECT 53 47 54 55 CONECT 54 53 CONECT 55 53 145 CONECT 56 43 57 146 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 62 147 CONECT 60 59 61 148 149 CONECT 61 60 150 CONECT 62 59 63 151 CONECT 63 62 64 33 CONECT 64 63 CONECT 65 37 66 152 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 72 153 CONECT 69 68 70 154 155 CONECT 70 69 71 156 157 CONECT 71 70 72 158 159 CONECT 72 71 73 68 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 84 160 CONECT 76 75 77 161 162 CONECT 77 76 78 83 CONECT 78 77 79 163 CONECT 79 78 80 164 CONECT 80 79 81 82 CONECT 81 80 165 CONECT 82 80 83 166 CONECT 83 82 77 167 CONECT 84 75 85 168 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 95 169 CONECT 88 87 89 170 171 CONECT 89 88 90 172 173 CONECT 90 89 91 174 175 CONECT 91 90 92 CONECT 92 91 93 94 CONECT 93 92 176 177 CONECT 94 92 178 179 CONECT 95 87 96 180 CONECT 96 95 97 5 CONECT 97 96 CONECT 98 1 CONECT 99 1 CONECT 100 1 CONECT 101 3 CONECT 102 3 CONECT 103 4 CONECT 104 4 CONECT 105 5 CONECT 106 6 CONECT 107 9 CONECT 108 10 CONECT 109 13 CONECT 110 14 CONECT 111 14 CONECT 112 14 CONECT 113 15 CONECT 114 18 CONECT 115 19 CONECT 116 19 CONECT 117 20 CONECT 118 20 CONECT 119 22 CONECT 120 23 CONECT 121 24 CONECT 122 25 CONECT 123 26 CONECT 124 27 CONECT 125 28 CONECT 126 28 CONECT 127 28 CONECT 128 32 CONECT 129 32 CONECT 130 33 CONECT 131 34 CONECT 132 37 CONECT 133 38 CONECT 134 38 CONECT 135 42 CONECT 136 42 CONECT 137 43 CONECT 138 46 CONECT 139 47 CONECT 140 48 CONECT 141 48 CONECT 142 49 CONECT 143 49 CONECT 144 52 CONECT 145 55 CONECT 146 56 CONECT 147 59 CONECT 148 60 CONECT 149 60 CONECT 150 61 CONECT 151 62 CONECT 152 65 CONECT 153 68 CONECT 154 69 CONECT 155 69 CONECT 156 70 CONECT 157 70 CONECT 158 71 CONECT 159 71 CONECT 160 75 CONECT 161 76 CONECT 162 76 CONECT 163 78 CONECT 164 79 CONECT 165 81 CONECT 166 82 CONECT 167 83 CONECT 168 84 CONECT 169 87 CONECT 170 88 CONECT 171 88 CONECT 172 89 CONECT 173 89 CONECT 174 90 CONECT 175 90 CONECT 176 93 CONECT 177 93 CONECT 178 94 CONECT 179 94 CONECT 180 95 MASTER 0 0 0 0 0 0 0 0 180 0 368 0 END SMILES for NP0005684 (Marinostatin)[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]1([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@@]3([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])[H])C([H])([H])C4=C([H])C([H])=C([H])C([H])=C4[H])C([H])([H])[H])[C@]([H])(OC(=O)C2([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])OC(=O)C1([H])[H])C([H])([H])O[H])C(=O)O[H] INCHI for NP0005684 (Marinostatin)InChI=1S/C60H83N15O21S/c1-29(65-49(83)34(61)23-31-9-5-4-6-10-31)48(82)74-47-30(2)96-46(81)26-39-53(87)72-41(27-76)54(88)69-38(52(86)68-37(59(93)94)17-18-44(78)79)25-45(80)95-28-42(55(89)70-39)73-56(90)43-12-8-21-75(43)58(92)40(24-32-13-15-33(77)16-14-32)71-50(84)35(11-7-20-64-60(62)63)66-51(85)36(19-22-97-3)67-57(47)91/h4-6,9-10,13-16,29-30,34-43,47,76-77H,7-8,11-12,17-28,61H2,1-3H3,(H,65,83)(H,66,85)(H,67,91)(H,68,86)(H,69,88)(H,70,89)(H,71,84)(H,72,87)(H,73,90)(H,74,82)(H,78,79)(H,93,94)(H4,62,63,64)/t29-,30+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,47-/m0/s1 3D Structure for NP0005684 (Marinostatin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C60H83N15O21S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1382.4700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1381.56087 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-{[(1S,4S,10S,13S,16S,19S,20R,24S,27S,30S)-19-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]propanamido]-13-{3-[(diaminomethylidene)amino]propyl}-27-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-20-methyl-16-[2-(methylsulfanyl)ethyl]-3,9,12,15,18,22,25,28,32,35-decaoxo-21,33-dioxa-2,8,11,14,17,26,29,36-octaazatricyclo[22.10.2.0^{4,8}]hexatriacontan-30-yl]formamido}pentanedioic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-{[(1S,4S,10S,13S,16S,19S,20R,24S,27S,30S)-19-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]propanamido]-13-{3-[(diaminomethylidene)amino]propyl}-27-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-20-methyl-16-[2-(methylsulfanyl)ethyl]-3,9,12,15,18,22,25,28,32,35-decaoxo-21,33-dioxa-2,8,11,14,17,26,29,36-octaazatricyclo[22.10.2.0^{4,8}]hexatriacontan-30-yl]formamido}pentanedioic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC2=CC=CC=C2)[C@@H](C)OC(=O)C[C@@H]2NC(=O)[C@H](COC(=O)C[C@H](NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CCCN=C(N)N)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H83N15O21S/c1-29(65-49(83)34(61)23-31-9-5-4-6-10-31)48(82)74-47-30(2)96-46(81)26-39-53(87)72-41(27-76)54(88)69-38(52(86)68-37(59(93)94)17-18-44(78)79)25-45(80)95-28-42(55(89)70-39)73-56(90)43-12-8-21-75(43)58(92)40(24-32-13-15-33(77)16-14-32)71-50(84)35(11-7-20-64-60(62)63)66-51(85)36(19-22-97-3)67-57(47)91/h4-6,9-10,13-16,29-30,34-43,47,76-77H,7-8,11-12,17-28,61H2,1-3H3,(H,65,83)(H,66,85)(H,67,91)(H,68,86)(H,69,88)(H,70,89)(H,71,84)(H,72,87)(H,73,90)(H,74,82)(H,78,79)(H,93,94)(H4,62,63,64)/t29-,30+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,47-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JZUVZIYGKYSJHT-JFCKRRLISA-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 | NPA024638 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 23311875 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 42624949 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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