Showing NP-Card for Cervimycin D (NP0005891)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:01:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:53:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005891 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cervimycin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cervimycin D is found in Streptomyces tendae. It was first documented in 2005 (PMID: 15940739). Based on a literature review very few articles have been published on 3-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2R,3S,6S)-6-{[(1R,4aS,12aR)-4,6-dihydroxy-4a-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-(C-hydroxycarbonimidoyl)-9-methoxy-2,5,7,10-tetraoxo-1,2,4a,5,7,10,12,12a-octahydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyl-3-oxopropanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005891 (Cervimycin D)
Mrv1652307012118053D
165174 0 0 0 0 999 V2000
-8.4132 -6.3261 5.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3282 -5.0479 5.9683 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3707 -3.9535 5.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4093 -3.1374 5.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3770 -2.0141 4.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3559 -1.2161 4.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2658 -1.7819 3.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1799 -2.6295 3.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1027 -2.4280 2.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0794 -1.3883 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1617 -0.5290 1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2353 -0.7184 2.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3086 0.1239 2.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0878 0.5724 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7018 1.6055 0.7058 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2537 0.2994 -0.7609 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8060 -0.8572 -1.3572 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1119 -0.6739 -1.7039 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4359 -1.0662 -3.1269 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7897 -0.4596 -3.4381 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6977 -0.5275 -2.2317 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9063 0.6983 -1.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2346 1.1065 -1.6992 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8930 1.2254 -0.3411 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.5638 2.6041 -0.3144 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5499 3.6937 -0.5369 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2604 4.8932 -0.6655 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7593 3.3765 -1.7656 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2915 3.2385 -1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2777 2.2756 -2.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2378 -1.5109 -1.2108 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6638 -2.9484 -1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9097 -1.5222 -0.9105 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1806 1.4049 -1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9208 1.4876 -2.8553 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3542 2.4289 -1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2496 3.5491 -2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0042 3.6329 -3.5582 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4485 4.5154 -2.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5606 2.4245 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1540 3.4487 0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1844 1.0958 0.3720 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8921 1.0376 0.5171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8386 1.1564 1.1745 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1417 -0.2184 1.3214 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1745 -0.0876 2.0991 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9687 0.9434 1.2862 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2498 1.1169 1.7184 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1968 0.6237 0.8633 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1084 1.7196 0.3757 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1536 1.1329 -0.5718 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8210 -0.0950 -0.0264 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2665 -0.9348 -1.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6397 -1.0311 -0.9785 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0188 -2.4632 -0.5178 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5029 -2.3772 -0.2497 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2705 -1.9047 -1.4526 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4741 -1.3732 -1.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5769 -2.1361 -1.3466 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4382 -1.3444 -2.2950 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6421 -0.8196 -1.5394 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0949 -0.2982 -0.1941 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1900 0.3571 0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1328 1.7202 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0358 2.2930 0.3686 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2244 2.4905 1.3211 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5804 2.0072 2.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4322 2.5300 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5595 2.1251 0.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2641 3.0838 -0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6370 -1.4846 0.5928 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7734 -1.9473 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2913 -2.5612 -0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5761 -0.8829 -2.2708 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1368 0.5297 -2.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2116 -0.8613 -2.2001 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9139 -0.9305 0.8175 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2494 -2.0462 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9987 -0.2662 1.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1699 2.2007 1.3896 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9701 3.4372 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9149 2.0801 0.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8599 -0.0606 -0.2595 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8789 -1.2610 0.6283 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2188 -3.7450 4.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2440 -4.5211 4.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3796 -6.3446 4.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2600 -7.1665 6.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6078 -6.3465 4.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2393 -3.3096 5.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2794 -3.1220 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5419 0.9024 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4836 0.3356 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5741 -2.1952 -3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6572 -0.8626 -3.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6113 0.5953 -3.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2369 -0.9657 -4.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6857 -0.8647 -2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8347 0.3445 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7110 0.4901 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1818 1.1062 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1129 2.7246 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2785 2.6101 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8844 3.7653 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6498 5.5574 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8705 4.2442 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0629 2.8209 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7647 2.6919 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8468 4.2779 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7796 -1.2817 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9209 -3.6303 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6258 -3.2003 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7022 -3.1464 -2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4874 1.2732 -3.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0266 3.6863 -3.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4695 3.6455 -4.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6490 1.2527 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 1.5521 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8392 -0.8641 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8901 -0.5610 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6272 -1.0765 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0644 0.3625 3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9590 0.5051 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7670 0.1566 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6059 2.5490 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6891 2.1788 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9298 1.8805 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6241 0.8363 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7069 0.2579 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0555 -0.3940 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5240 -2.7268 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7975 -3.1236 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8408 -3.3883 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6579 -1.6871 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5360 -2.8318 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2593 -3.0453 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8692 -0.4933 -2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7640 -1.9715 -3.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0704 0.0377 -2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3472 -1.6219 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2582 0.4025 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8674 3.5548 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4329 2.8162 3.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0578 1.0697 2.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6787 1.7619 2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9256 2.5159 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7717 -1.1944 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5176 -1.8980 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6832 -1.3136 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0663 -2.9930 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8175 -1.1160 -3.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6740 0.6172 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2774 1.2239 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8528 0.8039 -2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5885 -1.4727 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5870 -3.0499 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5224 -1.8648 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1633 -1.9876 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2220 2.2953 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3379 4.3166 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9078 3.5051 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0867 3.5029 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3247 -0.3873 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8710 -2.1777 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0031 -1.2489 1.2823 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
11 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
21 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
16 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
36 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
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44 45 1 0 0 0 0
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50 51 1 0 0 0 0
51 52 1 0 0 0 0
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63 64 1 0 0 0 0
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64 66 1 0 0 0 0
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66 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
62 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
57 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
52 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
47 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
42 83 1 0 0 0 0
83 84 1 0 0 0 0
8 85 1 0 0 0 0
85 86 2 0 0 0 0
85 3 1 0 0 0 0
12 7 1 0 0 0 0
83 16 1 0 0 0 0
84 10 1 0 0 0 0
33 18 1 0 0 0 0
82 44 1 0 0 0 0
30 23 1 0 0 0 0
79 49 1 0 0 0 0
76 54 1 0 0 0 0
73 59 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
4 90 1 0 0 0 0
9 91 1 0 0 0 0
13 92 1 0 0 0 0
18 93 1 6 0 0 0
19 94 1 0 0 0 0
19 95 1 0 0 0 0
20 96 1 0 0 0 0
20 97 1 0 0 0 0
21 98 1 6 0 0 0
23 99 1 6 0 0 0
24100 1 0 0 0 0
24101 1 0 0 0 0
25102 1 0 0 0 0
25103 1 0 0 0 0
26104 1 1 0 0 0
27105 1 0 0 0 0
28106 1 6 0 0 0
29107 1 0 0 0 0
29108 1 0 0 0 0
29109 1 0 0 0 0
31110 1 1 0 0 0
32111 1 0 0 0 0
32112 1 0 0 0 0
32113 1 0 0 0 0
35114 1 0 0 0 0
38115 1 0 0 0 0
38116 1 0 0 0 0
42117 1 1 0 0 0
44118 1 1 0 0 0
45119 1 0 0 0 0
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46121 1 0 0 0 0
46122 1 0 0 0 0
47123 1 6 0 0 0
49124 1 6 0 0 0
50125 1 0 0 0 0
50126 1 0 0 0 0
51127 1 0 0 0 0
51128 1 0 0 0 0
52129 1 1 0 0 0
54130 1 1 0 0 0
55131 1 0 0 0 0
55132 1 0 0 0 0
56133 1 0 0 0 0
56134 1 0 0 0 0
57135 1 6 0 0 0
59136 1 6 0 0 0
60137 1 0 0 0 0
60138 1 0 0 0 0
61139 1 0 0 0 0
61140 1 0 0 0 0
62141 1 6 0 0 0
66142 1 1 0 0 0
67143 1 0 0 0 0
67144 1 0 0 0 0
67145 1 0 0 0 0
70146 1 0 0 0 0
71147 1 1 0 0 0
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72149 1 0 0 0 0
72150 1 0 0 0 0
74151 1 6 0 0 0
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75153 1 0 0 0 0
75154 1 0 0 0 0
77155 1 1 0 0 0
78156 1 0 0 0 0
78157 1 0 0 0 0
78158 1 0 0 0 0
80159 1 1 0 0 0
81160 1 0 0 0 0
81161 1 0 0 0 0
81162 1 0 0 0 0
83163 1 6 0 0 0
84164 1 0 0 0 0
84165 1 0 0 0 0
M END
3D MOL for NP0005891 (Cervimycin D)
RDKit 3D
165174 0 0 0 0 0 0 0 0999 V2000
-8.4132 -6.3261 5.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3282 -5.0479 5.9683 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3707 -3.9535 5.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4093 -3.1374 5.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3770 -2.0141 4.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3559 -1.2161 4.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2658 -1.7819 3.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1799 -2.6295 3.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1027 -2.4280 2.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0794 -1.3883 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1617 -0.5290 1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2353 -0.7184 2.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3086 0.1239 2.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0878 0.5724 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7018 1.6055 0.7058 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2537 0.2994 -0.7609 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8060 -0.8572 -1.3572 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1119 -0.6739 -1.7039 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4359 -1.0662 -3.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7897 -0.4596 -3.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6977 -0.5275 -2.2317 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9063 0.6983 -1.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2346 1.1065 -1.6992 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8930 1.2254 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5638 2.6041 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5499 3.6937 -0.5369 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2604 4.8932 -0.6655 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7593 3.3765 -1.7656 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2915 3.2385 -1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2777 2.2756 -2.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2378 -1.5109 -1.2108 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6638 -2.9484 -1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9097 -1.5222 -0.9105 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1806 1.4049 -1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9208 1.4876 -2.8553 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3542 2.4289 -1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2496 3.5491 -2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0042 3.6329 -3.5582 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4485 4.5154 -2.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5606 2.4245 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1540 3.4487 0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1844 1.0958 0.3720 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8921 1.0376 0.5171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8386 1.1564 1.1745 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1417 -0.2184 1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1745 -0.0876 2.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9687 0.9434 1.2862 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2498 1.1169 1.7184 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1968 0.6237 0.8633 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1084 1.7196 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1536 1.1329 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8210 -0.0950 -0.0264 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2665 -0.9348 -1.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6397 -1.0311 -0.9785 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0188 -2.4632 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5029 -2.3772 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2705 -1.9047 -1.4526 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4741 -1.3732 -1.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5769 -2.1361 -1.3466 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4382 -1.3444 -2.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6421 -0.8196 -1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0949 -0.2982 -0.1941 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1900 0.3571 0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1328 1.7202 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0358 2.2930 0.3686 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2244 2.4905 1.3211 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5804 2.0072 2.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4322 2.5300 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5595 2.1251 0.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2641 3.0838 -0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6370 -1.4846 0.5928 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7734 -1.9473 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2913 -2.5612 -0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5761 -0.8829 -2.2708 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1368 0.5297 -2.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2116 -0.8613 -2.2001 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9139 -0.9305 0.8175 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2494 -2.0462 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9987 -0.2662 1.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1699 2.2007 1.3896 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9701 3.4372 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9149 2.0801 0.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2794 -3.1220 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6572 -0.8626 -3.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.2369 -0.9657 -4.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6857 -0.8647 -2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8347 0.3445 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7110 0.4901 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1818 1.1062 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1129 2.7246 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2785 2.6101 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8844 3.7653 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6498 5.5574 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0629 2.8209 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.9209 -3.6303 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0266 3.6863 -3.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4695 3.6455 -4.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6490 1.2527 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 1.5521 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6272 -1.0765 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0644 0.3625 3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9590 0.5051 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7670 0.1566 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6059 2.5490 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6891 2.1788 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9298 1.8805 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6241 0.8363 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7069 0.2579 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0555 -0.3940 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5240 -2.7268 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7975 -3.1236 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8408 -3.3883 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6579 -1.6871 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5360 -2.8318 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2593 -3.0453 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8692 -0.4933 -2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7640 -1.9715 -3.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0704 0.0377 -2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3472 -1.6219 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2582 0.4025 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8674 3.5548 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4329 2.8162 3.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0578 1.0697 2.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6787 1.7619 2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9256 2.5159 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7717 -1.1944 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5176 -1.8980 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6832 -1.3136 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0663 -2.9930 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8175 -1.1160 -3.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6740 0.6172 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2774 1.2239 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8528 0.8039 -2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5885 -1.4727 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5870 -3.0499 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5224 -1.8648 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1633 -1.9876 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2220 2.2953 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3379 4.3166 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9078 3.5051 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0867 3.5029 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3247 -0.3873 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8710 -2.1777 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0031 -1.2489 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
11 14 1 0
14 15 2 0
14 16 1 0
16 17 1 6
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
28 30 1 0
21 31 1 0
31 32 1 0
31 33 1 0
16 34 1 0
34 35 1 0
34 36 2 0
36 37 1 0
37 38 1 0
37 39 2 0
36 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
66 68 1 0
68 69 2 0
68 70 1 0
62 71 1 0
71 72 1 0
71 73 1 0
57 74 1 0
74 75 1 0
74 76 1 0
52 77 1 0
77 78 1 0
77 79 1 0
47 80 1 0
80 81 1 0
80 82 1 0
42 83 1 0
83 84 1 0
8 85 1 0
85 86 2 0
85 3 1 0
12 7 1 0
83 16 1 0
84 10 1 0
33 18 1 0
82 44 1 0
30 23 1 0
79 49 1 0
76 54 1 0
73 59 1 0
1 87 1 0
1 88 1 0
1 89 1 0
4 90 1 0
9 91 1 0
13 92 1 0
18 93 1 6
19 94 1 0
19 95 1 0
20 96 1 0
20 97 1 0
21 98 1 6
23 99 1 6
24100 1 0
24101 1 0
25102 1 0
25103 1 0
26104 1 1
27105 1 0
28106 1 6
29107 1 0
29108 1 0
29109 1 0
31110 1 1
32111 1 0
32112 1 0
32113 1 0
35114 1 0
38115 1 0
38116 1 0
42117 1 1
44118 1 1
45119 1 0
45120 1 0
46121 1 0
46122 1 0
47123 1 6
49124 1 6
50125 1 0
50126 1 0
51127 1 0
51128 1 0
52129 1 1
54130 1 1
55131 1 0
55132 1 0
56133 1 0
56134 1 0
57135 1 6
59136 1 6
60137 1 0
60138 1 0
61139 1 0
61140 1 0
62141 1 6
66142 1 1
67143 1 0
67144 1 0
67145 1 0
70146 1 0
71147 1 1
72148 1 0
72149 1 0
72150 1 0
74151 1 6
75152 1 0
75153 1 0
75154 1 0
77155 1 1
78156 1 0
78157 1 0
78158 1 0
80159 1 1
81160 1 0
81161 1 0
81162 1 0
83163 1 6
84164 1 0
84165 1 0
M END
3D SDF for NP0005891 (Cervimycin D)
Mrv1652307012118053D
165174 0 0 0 0 999 V2000
-8.4132 -6.3261 5.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3282 -5.0479 5.9683 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3707 -3.9535 5.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4093 -3.1374 5.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3770 -2.0141 4.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3559 -1.2161 4.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2658 -1.7819 3.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1799 -2.6295 3.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1027 -2.4280 2.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0794 -1.3883 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1617 -0.5290 1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2353 -0.7184 2.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3086 0.1239 2.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0878 0.5724 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7018 1.6055 0.7058 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2537 0.2994 -0.7609 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8060 -0.8572 -1.3572 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1119 -0.6739 -1.7039 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4359 -1.0662 -3.1269 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7897 -0.4596 -3.4381 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6977 -0.5275 -2.2317 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9063 0.6983 -1.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2346 1.1065 -1.6992 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8930 1.2254 -0.3411 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.5638 2.6041 -0.3144 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5499 3.6937 -0.5369 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2604 4.8932 -0.6655 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7593 3.3765 -1.7656 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2915 3.2385 -1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2777 2.2756 -2.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2378 -1.5109 -1.2108 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6638 -2.9484 -1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9097 -1.5222 -0.9105 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1806 1.4049 -1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9208 1.4876 -2.8553 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3542 2.4289 -1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2496 3.5491 -2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0042 3.6329 -3.5582 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4485 4.5154 -2.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5606 2.4245 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1540 3.4487 0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1844 1.0958 0.3720 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8921 1.0376 0.5171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8386 1.1564 1.1745 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1417 -0.2184 1.3214 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1745 -0.0876 2.0991 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9687 0.9434 1.2862 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2498 1.1169 1.7184 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1968 0.6237 0.8633 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1084 1.7196 0.3757 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1536 1.1329 -0.5718 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8210 -0.0950 -0.0264 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2665 -0.9348 -1.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6397 -1.0311 -0.9785 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0188 -2.4632 -0.5178 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5029 -2.3772 -0.2497 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2705 -1.9047 -1.4526 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4741 -1.3732 -1.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5769 -2.1361 -1.3466 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4382 -1.3444 -2.2950 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6421 -0.8196 -1.5394 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0949 -0.2982 -0.1941 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1900 0.3571 0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1328 1.7202 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0358 2.2930 0.3686 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2244 2.4905 1.3211 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5804 2.0072 2.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4322 2.5300 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5595 2.1251 0.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2641 3.0838 -0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6370 -1.4846 0.5928 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7734 -1.9473 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2913 -2.5612 -0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5761 -0.8829 -2.2708 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1368 0.5297 -2.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2116 -0.8613 -2.2001 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9139 -0.9305 0.8175 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2494 -2.0462 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9987 -0.2662 1.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1699 2.2007 1.3896 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9701 3.4372 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9149 2.0801 0.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8599 -0.0606 -0.2595 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8789 -1.2610 0.6283 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2188 -3.7450 4.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2440 -4.5211 4.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3796 -6.3446 4.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2600 -7.1665 6.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6078 -6.3465 4.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2393 -3.3096 5.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2794 -3.1220 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5419 0.9024 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4836 0.3356 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5741 -2.1952 -3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6572 -0.8626 -3.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6113 0.5953 -3.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2369 -0.9657 -4.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6857 -0.8647 -2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8347 0.3445 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7110 0.4901 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1818 1.1062 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1129 2.7246 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2785 2.6101 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8844 3.7653 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6498 5.5574 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8705 4.2442 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0629 2.8209 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7647 2.6919 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8468 4.2779 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7796 -1.2817 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9209 -3.6303 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6258 -3.2003 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7022 -3.1464 -2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4874 1.2732 -3.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0266 3.6863 -3.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4695 3.6455 -4.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6490 1.2527 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 1.5521 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8392 -0.8641 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8901 -0.5610 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6272 -1.0765 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0644 0.3625 3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9590 0.5051 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7670 0.1566 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6059 2.5490 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6891 2.1788 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9298 1.8805 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6241 0.8363 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7069 0.2579 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0555 -0.3940 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5240 -2.7268 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7975 -3.1236 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8408 -3.3883 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6579 -1.6871 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5360 -2.8318 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2593 -3.0453 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8692 -0.4933 -2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7640 -1.9715 -3.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0704 0.0377 -2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3472 -1.6219 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2582 0.4025 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8674 3.5548 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4329 2.8162 3.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0578 1.0697 2.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6787 1.7619 2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9256 2.5159 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7717 -1.1944 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5176 -1.8980 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6832 -1.3136 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0663 -2.9930 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8175 -1.1160 -3.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6740 0.6172 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2774 1.2239 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8528 0.8039 -2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5885 -1.4727 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5870 -3.0499 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5224 -1.8648 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1633 -1.9876 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2220 2.2953 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3379 4.3166 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9078 3.5051 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0867 3.5029 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3247 -0.3873 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8710 -2.1777 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0031 -1.2489 1.2823 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
11 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
21 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
16 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
36 40 1 0 0 0 0
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
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
62 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
57 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
52 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
47 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
42 83 1 0 0 0 0
83 84 1 0 0 0 0
8 85 1 0 0 0 0
85 86 2 0 0 0 0
85 3 1 0 0 0 0
12 7 1 0 0 0 0
83 16 1 0 0 0 0
84 10 1 0 0 0 0
33 18 1 0 0 0 0
82 44 1 0 0 0 0
30 23 1 0 0 0 0
79 49 1 0 0 0 0
76 54 1 0 0 0 0
73 59 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
4 90 1 0 0 0 0
9 91 1 0 0 0 0
13 92 1 0 0 0 0
18 93 1 6 0 0 0
19 94 1 0 0 0 0
19 95 1 0 0 0 0
20 96 1 0 0 0 0
20 97 1 0 0 0 0
21 98 1 6 0 0 0
23 99 1 6 0 0 0
24100 1 0 0 0 0
24101 1 0 0 0 0
25102 1 0 0 0 0
25103 1 0 0 0 0
26104 1 1 0 0 0
27105 1 0 0 0 0
28106 1 6 0 0 0
29107 1 0 0 0 0
29108 1 0 0 0 0
29109 1 0 0 0 0
31110 1 1 0 0 0
32111 1 0 0 0 0
32112 1 0 0 0 0
32113 1 0 0 0 0
35114 1 0 0 0 0
38115 1 0 0 0 0
38116 1 0 0 0 0
42117 1 1 0 0 0
44118 1 1 0 0 0
45119 1 0 0 0 0
45120 1 0 0 0 0
46121 1 0 0 0 0
46122 1 0 0 0 0
47123 1 6 0 0 0
49124 1 6 0 0 0
50125 1 0 0 0 0
50126 1 0 0 0 0
51127 1 0 0 0 0
51128 1 0 0 0 0
52129 1 1 0 0 0
54130 1 1 0 0 0
55131 1 0 0 0 0
55132 1 0 0 0 0
56133 1 0 0 0 0
56134 1 0 0 0 0
57135 1 6 0 0 0
59136 1 6 0 0 0
60137 1 0 0 0 0
60138 1 0 0 0 0
61139 1 0 0 0 0
61140 1 0 0 0 0
62141 1 6 0 0 0
66142 1 1 0 0 0
67143 1 0 0 0 0
67144 1 0 0 0 0
67145 1 0 0 0 0
70146 1 0 0 0 0
71147 1 1 0 0 0
72148 1 0 0 0 0
72149 1 0 0 0 0
72150 1 0 0 0 0
74151 1 6 0 0 0
75152 1 0 0 0 0
75153 1 0 0 0 0
75154 1 0 0 0 0
77155 1 1 0 0 0
78156 1 0 0 0 0
78157 1 0 0 0 0
78158 1 0 0 0 0
80159 1 1 0 0 0
81160 1 0 0 0 0
81161 1 0 0 0 0
81162 1 0 0 0 0
83163 1 6 0 0 0
84164 1 0 0 0 0
84165 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005891
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]5([H])C(=O)C(C(=O)N([H])[H])=C(O[H])[C@]6(O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C8([H])[H])C([H])([H])C7([H])[H])C(=O)C7=C(O[H])C8=C(C([H])=C7C([H])([H])[C@]56[H])C(=O)C(OC([H])([H])[H])=C([H])C8=O)O[C@]4([H])C([H])([H])[H])O[C@@]3([H])C([H])([H])[H])O[C@@]2([H])C([H])([H])[H])O[C@@]1([H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H79NO25/c1-24(58(70)71)59(72)84-40-13-18-45(77-30(40)7)82-37-11-16-43(75-27(37)4)81-36-10-17-44(76-26(36)3)83-38-12-19-46(78-28(38)5)85-54-33-22-31-21-32-49(35(63)23-41(73-8)51(32)64)52(65)48(31)55(67)60(33,56(68)50(53(54)66)57(61)69)86-47-20-14-39(29(6)79-47)80-42-15-9-34(62)25(2)74-42/h21,23-30,33-34,36-40,42-47,54,62,65,68H,9-20,22H2,1-8H3,(H2,61,69)(H,70,71)/t24-,25+,26-,27-,28+,29+,30-,33+,34-,36-,37-,38-,39-,40-,42-,43-,44-,45-,46-,47-,54+,60+/m0/s1
> <INCHI_KEY>
YQSUNUWAYVGFKR-DIMVSIEISA-N
> <FORMULA>
C60H79NO25
> <MOLECULAR_WEIGHT>
1214.274
> <EXACT_MASS>
1213.494117048
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
165
> <JCHEM_AVERAGE_POLARIZABILITY>
126.79844018177201
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2R,3S,6S)-6-{[(1R,4aS,12aR)-3-carbamoyl-4,6-dihydroxy-4a-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-9-methoxy-2,5,7,10-tetraoxo-1,2,4a,5,7,10,12,12a-octahydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyl-3-oxopropanoic acid
> <ALOGPS_LOGP>
2.57
> <JCHEM_LOGP>
5.265827773333331
> <ALOGPS_LOGS>
-4.79
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.8433730531512516
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.125282458973342
> <JCHEM_PKA_STRONGEST_BASIC>
-1.4942424015435378
> <JCHEM_POLAR_SURFACE_AREA>
355.65000000000003
> <JCHEM_REFRACTIVITY>
295.3743
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.95e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2R,3S,6S)-6-{[(1R,4aS,12aR)-3-carbamoyl-4,6-dihydroxy-4a-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-9-methoxy-2,5,7,10-tetraoxo-12,12a-dihydro-1H-tetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyl-3-oxopropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005891 (Cervimycin D)
RDKit 3D
165174 0 0 0 0 0 0 0 0999 V2000
-8.4132 -6.3261 5.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3282 -5.0479 5.9683 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3707 -3.9535 5.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4093 -3.1374 5.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3770 -2.0141 4.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3559 -1.2161 4.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2658 -1.7819 3.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1799 -2.6295 3.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1027 -2.4280 2.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0794 -1.3883 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1617 -0.5290 1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2353 -0.7184 2.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3086 0.1239 2.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0878 0.5724 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7018 1.6055 0.7058 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2537 0.2994 -0.7609 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8060 -0.8572 -1.3572 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1119 -0.6739 -1.7039 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4359 -1.0662 -3.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7897 -0.4596 -3.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6977 -0.5275 -2.2317 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9063 0.6983 -1.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2346 1.1065 -1.6992 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8930 1.2254 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5638 2.6041 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5499 3.6937 -0.5369 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2604 4.8932 -0.6655 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7593 3.3765 -1.7656 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2915 3.2385 -1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2777 2.2756 -2.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2378 -1.5109 -1.2108 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6638 -2.9484 -1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9097 -1.5222 -0.9105 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1806 1.4049 -1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9208 1.4876 -2.8553 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3542 2.4289 -1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2496 3.5491 -2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0042 3.6329 -3.5582 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4485 4.5154 -2.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5606 2.4245 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1540 3.4487 0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1844 1.0958 0.3720 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8921 1.0376 0.5171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8386 1.1564 1.1745 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1417 -0.2184 1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1745 -0.0876 2.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9687 0.9434 1.2862 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2498 1.1169 1.7184 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1968 0.6237 0.8633 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1084 1.7196 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1536 1.1329 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8210 -0.0950 -0.0264 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2665 -0.9348 -1.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6397 -1.0311 -0.9785 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0188 -2.4632 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5029 -2.3772 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2705 -1.9047 -1.4526 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4741 -1.3732 -1.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5769 -2.1361 -1.3466 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4382 -1.3444 -2.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6421 -0.8196 -1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0949 -0.2982 -0.1941 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1900 0.3571 0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1328 1.7202 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0358 2.2930 0.3686 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2244 2.4905 1.3211 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5804 2.0072 2.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4322 2.5300 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5595 2.1251 0.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2641 3.0838 -0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6370 -1.4846 0.5928 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7734 -1.9473 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2913 -2.5612 -0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5761 -0.8829 -2.2708 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1368 0.5297 -2.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2116 -0.8613 -2.2001 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9139 -0.9305 0.8175 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2494 -2.0462 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9987 -0.2662 1.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1699 2.2007 1.3896 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9701 3.4372 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9149 2.0801 0.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8599 -0.0606 -0.2595 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8789 -1.2610 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2188 -3.7450 4.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2440 -4.5211 4.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3796 -6.3446 4.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2600 -7.1665 6.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6078 -6.3465 4.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2393 -3.3096 5.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2794 -3.1220 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5419 0.9024 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4836 0.3356 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5741 -2.1952 -3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6572 -0.8626 -3.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6113 0.5953 -3.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2369 -0.9657 -4.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6857 -0.8647 -2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8347 0.3445 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7110 0.4901 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1818 1.1062 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1129 2.7246 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2785 2.6101 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8844 3.7653 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6498 5.5574 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8705 4.2442 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0629 2.8209 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7647 2.6919 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8468 4.2779 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7796 -1.2817 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9209 -3.6303 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6258 -3.2003 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7022 -3.1464 -2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4874 1.2732 -3.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0266 3.6863 -3.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4695 3.6455 -4.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6490 1.2527 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 1.5521 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8392 -0.8641 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8901 -0.5610 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6272 -1.0765 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0644 0.3625 3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9590 0.5051 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7670 0.1566 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6059 2.5490 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6891 2.1788 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9298 1.8805 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6241 0.8363 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7069 0.2579 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0555 -0.3940 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5240 -2.7268 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7975 -3.1236 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8408 -3.3883 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6579 -1.6871 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5360 -2.8318 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2593 -3.0453 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8692 -0.4933 -2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7640 -1.9715 -3.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0704 0.0377 -2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3472 -1.6219 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2582 0.4025 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8674 3.5548 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4329 2.8162 3.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0578 1.0697 2.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6787 1.7619 2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9256 2.5159 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7717 -1.1944 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5176 -1.8980 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6832 -1.3136 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0663 -2.9930 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8175 -1.1160 -3.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6740 0.6172 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2774 1.2239 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8528 0.8039 -2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5885 -1.4727 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5870 -3.0499 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5224 -1.8648 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1633 -1.9876 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2220 2.2953 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3379 4.3166 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9078 3.5051 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0867 3.5029 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3247 -0.3873 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8710 -2.1777 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0031 -1.2489 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
11 14 1 0
14 15 2 0
14 16 1 0
16 17 1 6
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
28 30 1 0
21 31 1 0
31 32 1 0
31 33 1 0
16 34 1 0
34 35 1 0
34 36 2 0
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36 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
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62 71 1 0
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57 74 1 0
74 75 1 0
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47 80 1 0
80 81 1 0
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42 83 1 0
83 84 1 0
8 85 1 0
85 86 2 0
85 3 1 0
12 7 1 0
83 16 1 0
84 10 1 0
33 18 1 0
82 44 1 0
30 23 1 0
79 49 1 0
76 54 1 0
73 59 1 0
1 87 1 0
1 88 1 0
1 89 1 0
4 90 1 0
9 91 1 0
13 92 1 0
18 93 1 6
19 94 1 0
19 95 1 0
20 96 1 0
20 97 1 0
21 98 1 6
23 99 1 6
24100 1 0
24101 1 0
25102 1 0
25103 1 0
26104 1 1
27105 1 0
28106 1 6
29107 1 0
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31110 1 1
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35114 1 0
38115 1 0
38116 1 0
42117 1 1
44118 1 1
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45120 1 0
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50125 1 0
50126 1 0
51127 1 0
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54130 1 1
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57135 1 6
59136 1 6
60137 1 0
60138 1 0
61139 1 0
61140 1 0
62141 1 6
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80159 1 1
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81162 1 0
83163 1 6
84164 1 0
84165 1 0
M END
PDB for NP0005891 (Cervimycin D)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -8.413 -6.326 5.311 0.00 0.00 C+0 HETATM 2 O UNK 0 -8.328 -5.048 5.968 0.00 0.00 O+0 HETATM 3 C UNK 0 -8.371 -3.954 5.082 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.409 -3.137 5.048 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.377 -2.014 4.089 0.00 0.00 C+0 HETATM 6 O UNK 0 -10.356 -1.216 4.029 0.00 0.00 O+0 HETATM 7 C UNK 0 -8.266 -1.782 3.201 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.180 -2.630 3.232 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.103 -2.428 2.381 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.079 -1.388 1.488 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.162 -0.529 1.444 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.235 -0.718 2.281 0.00 0.00 C+0 HETATM 13 O UNK 0 -9.309 0.124 2.241 0.00 0.00 O+0 HETATM 14 C UNK 0 -7.088 0.572 0.457 0.00 0.00 C+0 HETATM 15 O UNK 0 -7.702 1.605 0.706 0.00 0.00 O+0 HETATM 16 C UNK 0 -6.254 0.299 -0.761 0.00 0.00 C+0 HETATM 17 O UNK 0 -6.806 -0.857 -1.357 0.00 0.00 O+0 HETATM 18 C UNK 0 -8.112 -0.674 -1.704 0.00 0.00 C+0 HETATM 19 C UNK 0 -8.436 -1.066 -3.127 0.00 0.00 C+0 HETATM 20 C UNK 0 -9.790 -0.460 -3.438 0.00 0.00 C+0 HETATM 21 C UNK 0 -10.698 -0.528 -2.232 0.00 0.00 C+0 HETATM 22 O UNK 0 -10.906 0.698 -1.626 0.00 0.00 O+0 HETATM 23 C UNK 0 -12.235 1.107 -1.699 0.00 0.00 C+0 HETATM 24 C UNK 0 -12.893 1.225 -0.341 0.00 0.00 C+0 HETATM 25 C UNK 0 -13.564 2.604 -0.314 0.00 0.00 C+0 HETATM 26 C UNK 0 -12.550 3.694 -0.537 0.00 0.00 C+0 HETATM 27 O UNK 0 -13.260 4.893 -0.666 0.00 0.00 O+0 HETATM 28 C UNK 0 -11.759 3.377 -1.766 0.00 0.00 C+0 HETATM 29 C UNK 0 -10.291 3.239 -1.462 0.00 0.00 C+0 HETATM 30 O UNK 0 -12.278 2.276 -2.431 0.00 0.00 O+0 HETATM 31 C UNK 0 -10.238 -1.511 -1.211 0.00 0.00 C+0 HETATM 32 C UNK 0 -10.664 -2.948 -1.522 0.00 0.00 C+0 HETATM 33 O UNK 0 -8.910 -1.522 -0.911 0.00 0.00 O+0 HETATM 34 C UNK 0 -6.181 1.405 -1.698 0.00 0.00 C+0 HETATM 35 O UNK 0 -6.921 1.488 -2.855 0.00 0.00 O+0 HETATM 36 C UNK 0 -5.354 2.429 -1.456 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.250 3.549 -2.367 0.00 0.00 C+0 HETATM 38 N UNK 0 -6.004 3.633 -3.558 0.00 0.00 N+0 HETATM 39 O UNK 0 -4.449 4.515 -2.108 0.00 0.00 O+0 HETATM 40 C UNK 0 -4.561 2.425 -0.261 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.154 3.449 0.302 0.00 0.00 O+0 HETATM 42 C UNK 0 -4.184 1.096 0.372 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.892 1.038 0.517 0.00 0.00 O+0 HETATM 44 C UNK 0 -1.839 1.156 1.175 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.142 -0.218 1.321 0.00 0.00 C+0 HETATM 46 C UNK 0 0.175 -0.088 2.099 0.00 0.00 C+0 HETATM 47 C UNK 0 0.969 0.943 1.286 0.00 0.00 C+0 HETATM 48 O UNK 0 2.250 1.117 1.718 0.00 0.00 O+0 HETATM 49 C UNK 0 3.197 0.624 0.863 0.00 0.00 C+0 HETATM 50 C UNK 0 4.108 1.720 0.376 0.00 0.00 C+0 HETATM 51 C UNK 0 5.154 1.133 -0.572 0.00 0.00 C+0 HETATM 52 C UNK 0 5.821 -0.095 -0.026 0.00 0.00 C+0 HETATM 53 O UNK 0 6.266 -0.935 -1.079 0.00 0.00 O+0 HETATM 54 C UNK 0 7.640 -1.031 -0.979 0.00 0.00 C+0 HETATM 55 C UNK 0 8.019 -2.463 -0.518 0.00 0.00 C+0 HETATM 56 C UNK 0 9.503 -2.377 -0.250 0.00 0.00 C+0 HETATM 57 C UNK 0 10.271 -1.905 -1.453 0.00 0.00 C+0 HETATM 58 O UNK 0 11.474 -1.373 -1.008 0.00 0.00 O+0 HETATM 59 C UNK 0 12.577 -2.136 -1.347 0.00 0.00 C+0 HETATM 60 C UNK 0 13.438 -1.344 -2.295 0.00 0.00 C+0 HETATM 61 C UNK 0 14.642 -0.820 -1.539 0.00 0.00 C+0 HETATM 62 C UNK 0 14.095 -0.298 -0.194 0.00 0.00 C+0 HETATM 63 O UNK 0 15.190 0.357 0.412 0.00 0.00 O+0 HETATM 64 C UNK 0 15.133 1.720 0.695 0.00 0.00 C+0 HETATM 65 O UNK 0 14.036 2.293 0.369 0.00 0.00 O+0 HETATM 66 C UNK 0 16.224 2.490 1.321 0.00 0.00 C+0 HETATM 67 C UNK 0 16.580 2.007 2.709 0.00 0.00 C+0 HETATM 68 C UNK 0 17.432 2.530 0.459 0.00 0.00 C+0 HETATM 69 O UNK 0 18.559 2.125 0.767 0.00 0.00 O+0 HETATM 70 O UNK 0 17.264 3.084 -0.820 0.00 0.00 O+0 HETATM 71 C UNK 0 13.637 -1.485 0.593 0.00 0.00 C+0 HETATM 72 C UNK 0 14.773 -1.947 1.476 0.00 0.00 C+0 HETATM 73 O UNK 0 13.291 -2.561 -0.228 0.00 0.00 O+0 HETATM 74 C UNK 0 9.576 -0.883 -2.271 0.00 0.00 C+0 HETATM 75 C UNK 0 10.137 0.530 -2.058 0.00 0.00 C+0 HETATM 76 O UNK 0 8.212 -0.861 -2.200 0.00 0.00 O+0 HETATM 77 C UNK 0 4.914 -0.931 0.818 0.00 0.00 C+0 HETATM 78 C UNK 0 4.249 -2.046 0.019 0.00 0.00 C+0 HETATM 79 O UNK 0 3.999 -0.266 1.585 0.00 0.00 O+0 HETATM 80 C UNK 0 0.170 2.201 1.390 0.00 0.00 C+0 HETATM 81 C UNK 0 0.970 3.437 1.058 0.00 0.00 C+0 HETATM 82 O UNK 0 -0.915 2.080 0.568 0.00 0.00 O+0 HETATM 83 C UNK 0 -4.860 -0.061 -0.260 0.00 0.00 C+0 HETATM 84 C UNK 0 -4.879 -1.261 0.628 0.00 0.00 C+0 HETATM 85 C UNK 0 -7.219 -3.745 4.188 0.00 0.00 C+0 HETATM 86 O UNK 0 -6.244 -4.521 4.229 0.00 0.00 O+0 HETATM 87 H UNK 0 -9.380 -6.345 4.766 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.260 -7.167 6.001 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.608 -6.346 4.520 0.00 0.00 H+0 HETATM 90 H UNK 0 -10.239 -3.310 5.715 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.279 -3.122 2.446 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.542 0.902 1.714 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.484 0.336 -1.519 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.574 -2.195 -3.131 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.657 -0.863 -3.855 0.00 0.00 H+0 HETATM 96 H UNK 0 -9.611 0.595 -3.716 0.00 0.00 H+0 HETATM 97 H UNK 0 -10.237 -0.966 -4.312 0.00 0.00 H+0 HETATM 98 H UNK 0 -11.686 -0.865 -2.613 0.00 0.00 H+0 HETATM 99 H UNK 0 -12.835 0.345 -2.252 0.00 0.00 H+0 HETATM 100 H UNK 0 -13.711 0.490 -0.196 0.00 0.00 H+0 HETATM 101 H UNK 0 -12.182 1.106 0.487 0.00 0.00 H+0 HETATM 102 H UNK 0 -14.113 2.725 0.618 0.00 0.00 H+0 HETATM 103 H UNK 0 -14.278 2.610 -1.173 0.00 0.00 H+0 HETATM 104 H UNK 0 -11.884 3.765 0.374 0.00 0.00 H+0 HETATM 105 H UNK 0 -12.650 5.557 -1.095 0.00 0.00 H+0 HETATM 106 H UNK 0 -11.870 4.244 -2.466 0.00 0.00 H+0 HETATM 107 H UNK 0 -10.063 2.821 -0.467 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.765 2.692 -2.277 0.00 0.00 H+0 HETATM 109 H UNK 0 -9.847 4.278 -1.470 0.00 0.00 H+0 HETATM 110 H UNK 0 -10.780 -1.282 -0.243 0.00 0.00 H+0 HETATM 111 H UNK 0 -9.921 -3.630 -1.064 0.00 0.00 H+0 HETATM 112 H UNK 0 -11.626 -3.200 -1.003 0.00 0.00 H+0 HETATM 113 H UNK 0 -10.702 -3.146 -2.596 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.487 1.273 -3.741 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.027 3.686 -3.585 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.470 3.646 -4.459 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.649 1.253 1.420 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.954 1.552 2.227 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.839 -0.864 1.841 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.890 -0.561 0.309 0.00 0.00 H+0 HETATM 121 H UNK 0 0.627 -1.077 2.105 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.064 0.363 3.063 0.00 0.00 H+0 HETATM 123 H UNK 0 0.959 0.505 0.238 0.00 0.00 H+0 HETATM 124 H UNK 0 2.767 0.157 -0.052 0.00 0.00 H+0 HETATM 125 H UNK 0 3.606 2.549 -0.135 0.00 0.00 H+0 HETATM 126 H UNK 0 4.689 2.179 1.228 0.00 0.00 H+0 HETATM 127 H UNK 0 5.930 1.881 -0.827 0.00 0.00 H+0 HETATM 128 H UNK 0 4.624 0.836 -1.513 0.00 0.00 H+0 HETATM 129 H UNK 0 6.707 0.258 0.584 0.00 0.00 H+0 HETATM 130 H UNK 0 8.056 -0.394 -0.152 0.00 0.00 H+0 HETATM 131 H UNK 0 7.524 -2.727 0.422 0.00 0.00 H+0 HETATM 132 H UNK 0 7.798 -3.124 -1.362 0.00 0.00 H+0 HETATM 133 H UNK 0 9.841 -3.388 0.052 0.00 0.00 H+0 HETATM 134 H UNK 0 9.658 -1.687 0.600 0.00 0.00 H+0 HETATM 135 H UNK 0 10.536 -2.832 -2.038 0.00 0.00 H+0 HETATM 136 H UNK 0 12.259 -3.045 -1.899 0.00 0.00 H+0 HETATM 137 H UNK 0 12.869 -0.493 -2.720 0.00 0.00 H+0 HETATM 138 H UNK 0 13.764 -1.972 -3.159 0.00 0.00 H+0 HETATM 139 H UNK 0 15.070 0.038 -2.058 0.00 0.00 H+0 HETATM 140 H UNK 0 15.347 -1.622 -1.268 0.00 0.00 H+0 HETATM 141 H UNK 0 13.258 0.403 -0.381 0.00 0.00 H+0 HETATM 142 H UNK 0 15.867 3.555 1.416 0.00 0.00 H+0 HETATM 143 H UNK 0 16.433 2.816 3.471 0.00 0.00 H+0 HETATM 144 H UNK 0 16.058 1.070 2.970 0.00 0.00 H+0 HETATM 145 H UNK 0 17.679 1.762 2.715 0.00 0.00 H+0 HETATM 146 H UNK 0 16.926 2.516 -1.589 0.00 0.00 H+0 HETATM 147 H UNK 0 12.772 -1.194 1.260 0.00 0.00 H+0 HETATM 148 H UNK 0 14.518 -1.898 2.554 0.00 0.00 H+0 HETATM 149 H UNK 0 15.683 -1.314 1.313 0.00 0.00 H+0 HETATM 150 H UNK 0 15.066 -2.993 1.248 0.00 0.00 H+0 HETATM 151 H UNK 0 9.818 -1.116 -3.354 0.00 0.00 H+0 HETATM 152 H UNK 0 10.674 0.617 -1.091 0.00 0.00 H+0 HETATM 153 H UNK 0 9.277 1.224 -2.127 0.00 0.00 H+0 HETATM 154 H UNK 0 10.853 0.804 -2.867 0.00 0.00 H+0 HETATM 155 H UNK 0 5.588 -1.473 1.562 0.00 0.00 H+0 HETATM 156 H UNK 0 4.587 -3.050 0.363 0.00 0.00 H+0 HETATM 157 H UNK 0 4.522 -1.865 -1.038 0.00 0.00 H+0 HETATM 158 H UNK 0 3.163 -1.988 0.210 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.222 2.295 2.431 0.00 0.00 H+0 HETATM 160 H UNK 0 0.338 4.317 1.352 0.00 0.00 H+0 HETATM 161 H UNK 0 1.908 3.505 1.609 0.00 0.00 H+0 HETATM 162 H UNK 0 1.087 3.503 -0.046 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.325 -0.387 -1.204 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.871 -2.178 -0.043 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.003 -1.249 1.282 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 1 3 CONECT 3 2 4 85 CONECT 4 3 5 90 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 12 CONECT 8 7 9 85 CONECT 9 8 10 91 CONECT 10 9 11 84 CONECT 11 10 12 14 CONECT 12 11 13 7 CONECT 13 12 92 CONECT 14 11 15 16 CONECT 15 14 CONECT 16 14 17 34 83 CONECT 17 16 18 CONECT 18 17 19 33 93 CONECT 19 18 20 94 95 CONECT 20 19 21 96 97 CONECT 21 20 22 31 98 CONECT 22 21 23 CONECT 23 22 24 30 99 CONECT 24 23 25 100 101 CONECT 25 24 26 102 103 CONECT 26 25 27 28 104 CONECT 27 26 105 CONECT 28 26 29 30 106 CONECT 29 28 107 108 109 CONECT 30 28 23 CONECT 31 21 32 33 110 CONECT 32 31 111 112 113 CONECT 33 31 18 CONECT 34 16 35 36 CONECT 35 34 114 CONECT 36 34 37 40 CONECT 37 36 38 39 CONECT 38 37 115 116 CONECT 39 37 CONECT 40 36 41 42 CONECT 41 40 CONECT 42 40 43 83 117 CONECT 43 42 44 CONECT 44 43 45 82 118 CONECT 45 44 46 119 120 CONECT 46 45 47 121 122 CONECT 47 46 48 80 123 CONECT 48 47 49 CONECT 49 48 50 79 124 CONECT 50 49 51 125 126 CONECT 51 50 52 127 128 CONECT 52 51 53 77 129 CONECT 53 52 54 CONECT 54 53 55 76 130 CONECT 55 54 56 131 132 CONECT 56 55 57 133 134 CONECT 57 56 58 74 135 CONECT 58 57 59 CONECT 59 58 60 73 136 CONECT 60 59 61 137 138 CONECT 61 60 62 139 140 CONECT 62 61 63 71 141 CONECT 63 62 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 68 142 CONECT 67 66 143 144 145 CONECT 68 66 69 70 CONECT 69 68 CONECT 70 68 146 CONECT 71 62 72 73 147 CONECT 72 71 148 149 150 CONECT 73 71 59 CONECT 74 57 75 76 151 CONECT 75 74 152 153 154 CONECT 76 74 54 CONECT 77 52 78 79 155 CONECT 78 77 156 157 158 CONECT 79 77 49 CONECT 80 47 81 82 159 CONECT 81 80 160 161 162 CONECT 82 80 44 CONECT 83 42 84 16 163 CONECT 84 83 10 164 165 CONECT 85 8 86 3 CONECT 86 85 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 4 CONECT 91 9 CONECT 92 13 CONECT 93 18 CONECT 94 19 CONECT 95 19 CONECT 96 20 CONECT 97 20 CONECT 98 21 CONECT 99 23 CONECT 100 24 CONECT 101 24 CONECT 102 25 CONECT 103 25 CONECT 104 26 CONECT 105 27 CONECT 106 28 CONECT 107 29 CONECT 108 29 CONECT 109 29 CONECT 110 31 CONECT 111 32 CONECT 112 32 CONECT 113 32 CONECT 114 35 CONECT 115 38 CONECT 116 38 CONECT 117 42 CONECT 118 44 CONECT 119 45 CONECT 120 45 CONECT 121 46 CONECT 122 46 CONECT 123 47 CONECT 124 49 CONECT 125 50 CONECT 126 50 CONECT 127 51 CONECT 128 51 CONECT 129 52 CONECT 130 54 CONECT 131 55 CONECT 132 55 CONECT 133 56 CONECT 134 56 CONECT 135 57 CONECT 136 59 CONECT 137 60 CONECT 138 60 CONECT 139 61 CONECT 140 61 CONECT 141 62 CONECT 142 66 CONECT 143 67 CONECT 144 67 CONECT 145 67 CONECT 146 70 CONECT 147 71 CONECT 148 72 CONECT 149 72 CONECT 150 72 CONECT 151 74 CONECT 152 75 CONECT 153 75 CONECT 154 75 CONECT 155 77 CONECT 156 78 CONECT 157 78 CONECT 158 78 CONECT 159 80 CONECT 160 81 CONECT 161 81 CONECT 162 81 CONECT 163 83 CONECT 164 84 CONECT 165 84 MASTER 0 0 0 0 0 0 0 0 165 0 348 0 END SMILES for NP0005891 (Cervimycin D)[H]OC(=O)[C@@]([H])(C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]5([H])C(=O)C(C(=O)N([H])[H])=C(O[H])[C@]6(O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C8([H])[H])C([H])([H])C7([H])[H])C(=O)C7=C(O[H])C8=C(C([H])=C7C([H])([H])[C@]56[H])C(=O)C(OC([H])([H])[H])=C([H])C8=O)O[C@]4([H])C([H])([H])[H])O[C@@]3([H])C([H])([H])[H])O[C@@]2([H])C([H])([H])[H])O[C@@]1([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0005891 (Cervimycin D)InChI=1S/C60H79NO25/c1-24(58(70)71)59(72)84-40-13-18-45(77-30(40)7)82-37-11-16-43(75-27(37)4)81-36-10-17-44(76-26(36)3)83-38-12-19-46(78-28(38)5)85-54-33-22-31-21-32-49(35(63)23-41(73-8)51(32)64)52(65)48(31)55(67)60(33,56(68)50(53(54)66)57(61)69)86-47-20-14-39(29(6)79-47)80-42-15-9-34(62)25(2)74-42/h21,23-30,33-34,36-40,42-47,54,62,65,68H,9-20,22H2,1-8H3,(H2,61,69)(H,70,71)/t24-,25+,26-,27-,28+,29+,30-,33+,34-,36-,37-,38-,39-,40-,42-,43-,44-,45-,46-,47-,54+,60+/m0/s1 3D Structure for NP0005891 (Cervimycin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C60H79NO25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1214.2740 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1213.49412 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-3-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2R,3S,6S)-6-{[(1R,4aS,12aR)-3-carbamoyl-4,6-dihydroxy-4a-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-9-methoxy-2,5,7,10-tetraoxo-1,2,4a,5,7,10,12,12a-octahydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyl-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-3-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2R,3S,6S)-6-{[(1R,4aS,12aR)-3-carbamoyl-4,6-dihydroxy-4a-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-9-methoxy-2,5,7,10-tetraoxo-12,12a-dihydro-1H-tetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyl-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC(=O)C2=C(O)C3=C(C[C@@H]4[C@@H](O[C@H]5CC[C@H](O[C@H]6CC[C@H](O[C@H]7CC[C@H](O[C@H]8CC[C@H](OC(=O)C(C)C(O)=O)[C@H](C)O8)[C@H](C)O7)[C@H](C)O6)[C@@H](C)O5)C(=O)C(C(N)=O)=C(O)[C@]4(O[C@H]4CC[C@H](O[C@H]5CC[C@H](O)[C@@H](C)O5)[C@@H](C)O4)C3=O)C=C2C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H79NO25/c1-24(58(70)71)59(72)84-40-13-18-45(77-30(40)7)82-37-11-16-43(75-27(37)4)81-36-10-17-44(76-26(36)3)83-38-12-19-46(78-28(38)5)85-54-33-22-31-21-32-49(35(63)23-41(73-8)51(32)64)52(65)48(31)55(67)60(33,56(68)50(53(54)66)57(61)69)86-47-20-14-39(29(6)79-47)80-42-15-9-34(62)25(2)74-42/h21,23-30,33-34,36-40,42-47,54,62,65,68H,9-20,22H2,1-8H3,(H2,61,69)(H,70,71)/t24?,25-,26+,27+,28-,29-,30+,33-,34+,36+,37+,38+,39+,40+,42+,43+,44+,45+,46+,47+,54-,60-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YQSUNUWAYVGFKR-DIMVSIEISA-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 | NPA001341 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436392 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 54677926 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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