Showing NP-Card for Cyclomarin D (NP0007652)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 04:28:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:58:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007652 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyclomarin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyclomarin D is found in Salinispora aericola CNS205, Salinispora arenicola and Salinispora arenicola CNS-205. Cyclomarin D was first documented in 2008 (PMID: 18331040). Based on a literature review very few articles have been published on Cyclomarin D. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007652 (Cyclomarin D)
Mrv1652307012119523D
153156 0 0 0 0 999 V2000
8.6744 -3.5525 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4093 -2.3523 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2619 -1.5328 -0.3498 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7207 -2.0308 -1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6220 -0.0715 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1438 -1.5622 0.5418 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0070 -0.8608 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0726 -1.0245 1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7190 -0.4616 1.2791 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6628 0.5480 2.2803 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3215 0.2722 -0.0021 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0129 0.8173 0.1864 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5185 2.0232 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 1.9602 1.8547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4872 3.3998 0.1581 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7773 4.0239 -0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4359 3.3310 -1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7632 3.9786 0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2406 5.0677 1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7944 6.3939 0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2179 5.0239 2.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2721 4.2572 1.0667 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4821 4.9198 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6165 6.1392 1.2392 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6900 4.4353 0.1254 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2736 5.3637 -0.8893 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4298 5.7304 -2.0646 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1696 6.4431 -1.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2950 6.5977 -2.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7755 4.1872 1.0984 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5102 5.4124 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1338 2.9897 1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2196 3.0009 2.9719 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4495 1.6586 1.0962 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8427 1.7725 0.4811 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9007 2.7903 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8074 2.3300 1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4135 0.6275 2.1060 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7008 -0.5673 2.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8421 -0.6645 3.1566 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7559 -1.7714 1.3310 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1085 -2.1534 0.8361 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9960 -2.5191 1.8305 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0863 -1.6686 1.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0930 -3.2787 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1217 -4.5987 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1051 -5.6198 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0584 -5.2973 -2.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0278 -3.9629 -2.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0456 -2.9578 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2466 -2.9447 2.0531 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9875 -3.5068 1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3883 -3.6945 3.1084 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2438 -3.9205 0.7778 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8228 -5.2155 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1777 -4.1144 1.0975 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2298 -3.5770 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4004 -3.7928 0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0302 -2.7952 -0.9185 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6428 -3.6370 -2.0829 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6190 -4.6622 -2.4782 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9865 -5.7388 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 -5.3363 -3.8111 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1164 -6.2791 -4.1301 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2084 -2.0051 -1.2590 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4061 -0.6350 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7126 -0.0377 -2.2827 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6725 -1.8412 2.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2416 -2.3656 3.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0438 -3.1728 4.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3141 -3.4786 3.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7821 -2.9739 2.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9555 -2.1705 1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5526 -4.1027 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9683 -3.9555 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1411 -1.9603 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1764 -2.9718 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5694 -2.1758 -2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9641 -1.3061 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4679 0.0429 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7994 0.4636 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7352 0.3871 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8566 -0.2677 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9142 -1.1511 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5915 0.6820 2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1402 1.0248 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2349 0.1084 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1496 3.4528 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5835 5.0703 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4804 3.0642 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4697 4.0651 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8324 2.4805 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0745 3.0179 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2829 7.2014 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0103 6.5030 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6896 6.4584 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9368 4.1884 2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6743 4.9954 3.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8129 5.9775 2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1682 4.3724 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5225 3.4638 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2550 5.0379 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4901 6.3734 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1964 4.8206 -2.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7172 6.7600 -2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3529 7.3671 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5007 5.7847 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2139 7.6585 -2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3229 6.2115 -3.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8390 6.5508 -4.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2454 5.2518 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8334 6.2070 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1123 5.7592 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7862 1.4198 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2670 0.8484 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9686 2.7985 -1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7630 2.5185 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1316 3.8046 -0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8288 2.2402 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7629 1.7654 2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6531 3.4263 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0460 0.8420 2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0888 -1.5874 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5328 -1.2438 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8285 -1.9686 2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6084 -1.6211 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8566 -0.6149 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1553 -4.8574 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1267 -6.6264 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0456 -6.0803 -2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9916 -3.7441 -3.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0211 -1.9459 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9690 -3.3865 2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4025 -3.1476 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9899 -5.9710 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2362 -5.0993 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5395 -5.6427 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3862 -4.6795 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1371 -2.0956 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5271 -2.9580 -3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4059 -4.0339 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6084 -4.1970 -2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3143 -5.8351 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0309 -5.5834 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9871 -6.7330 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1323 -4.5736 -4.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2043 -5.8275 -3.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0155 -6.0103 -3.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0148 -2.6160 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2314 -2.0877 3.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7004 -3.5736 5.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9874 -4.1062 4.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7766 -3.2194 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
3 2 1 1 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
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12 13 1 0 0 0 0
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13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
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18 19 2 3 0 0 0
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15 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
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25 26 1 0 0 0 0
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27 28 1 0 0 0 0
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30 32 1 0 0 0 0
32 33 2 0 0 0 0
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34 35 1 0 0 0 0
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34 38 1 0 0 0 0
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39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
42 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
41 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 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
61 63 1 0 0 0 0
63 64 1 0 0 0 0
59 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
8 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 6 1 0 0 0 0
66 11 1 0 0 0 0
73 68 1 0 0 0 0
50 45 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 0 0 0 0
4 77 1 0 0 0 0
4 78 1 0 0 0 0
4 79 1 0 0 0 0
5 80 1 0 0 0 0
5 81 1 0 0 0 0
5 82 1 0 0 0 0
7 83 1 0 0 0 0
9 84 1 1 0 0 0
10 85 1 0 0 0 0
11 86 1 6 0 0 0
12 87 1 0 0 0 0
15 88 1 6 0 0 0
16 89 1 6 0 0 0
17 90 1 0 0 0 0
17 91 1 0 0 0 0
17 92 1 0 0 0 0
18 93 1 0 0 0 0
20 94 1 0 0 0 0
20 95 1 0 0 0 0
20 96 1 0 0 0 0
21 97 1 0 0 0 0
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21 99 1 0 0 0 0
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25101 1 6 0 0 0
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71152 1 0 0 0 0
72153 1 0 0 0 0
M END
3D MOL for NP0007652 (Cyclomarin D)
RDKit 3D
153156 0 0 0 0 0 0 0 0999 V2000
8.6744 -3.5525 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4093 -2.3523 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2619 -1.5328 -0.3498 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7207 -2.0308 -1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6220 -0.0715 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1438 -1.5622 0.5418 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0070 -0.8608 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0726 -1.0245 1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7190 -0.4616 1.2791 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6628 0.5480 2.2803 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3215 0.2722 -0.0021 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0129 0.8173 0.1864 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5185 2.0232 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 1.9602 1.8547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4872 3.3998 0.1581 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7773 4.0239 -0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4359 3.3310 -1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7632 3.9786 0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2406 5.0677 1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7944 6.3939 0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2179 5.0239 2.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2721 4.2572 1.0667 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4821 4.9198 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6165 6.1392 1.2392 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6900 4.4353 0.1254 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2736 5.3637 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4298 5.7304 -2.0646 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1696 6.4431 -1.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2950 6.5977 -2.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7755 4.1872 1.0984 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5102 5.4124 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1338 2.9897 1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2196 3.0009 2.9719 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4495 1.6586 1.0962 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8427 1.7725 0.4811 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9007 2.7903 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8074 2.3300 1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4135 0.6275 2.1060 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7008 -0.5673 2.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8421 -0.6645 3.1566 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1085 -2.1534 0.8361 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9960 -2.5191 1.8305 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0863 -1.6686 1.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0930 -3.2787 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1217 -4.5987 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1051 -5.6198 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0584 -5.2973 -2.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0278 -3.9629 -2.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0456 -2.9578 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2466 -2.9447 2.0531 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9875 -3.5068 1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3883 -3.6945 3.1084 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2438 -3.9205 0.7778 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8228 -5.2155 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1777 -4.1144 1.0975 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2298 -3.5770 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4004 -3.7928 0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0302 -2.7952 -0.9185 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6428 -3.6370 -2.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6190 -4.6622 -2.4782 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9865 -5.7388 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 -5.3363 -3.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9368 4.1884 2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6743 4.9954 3.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.7766 -3.2194 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
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72153 1 0
M END
3D SDF for NP0007652 (Cyclomarin D)
Mrv1652307012119523D
153156 0 0 0 0 999 V2000
8.6744 -3.5525 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4093 -2.3523 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2619 -1.5328 -0.3498 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.6220 -0.0715 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1438 -1.5622 0.5418 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0070 -0.8608 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0726 -1.0245 1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7190 -0.4616 1.2791 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6628 0.5480 2.2803 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3215 0.2722 -0.0021 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0129 0.8173 0.1864 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5185 2.0232 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 1.9602 1.8547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4872 3.3998 0.1581 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7773 4.0239 -0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4359 3.3310 -1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7632 3.9786 0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2406 5.0677 1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7944 6.3939 0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2179 5.0239 2.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2721 4.2572 1.0667 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4821 4.9198 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6165 6.1392 1.2392 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.6428 -3.6370 -2.0829 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6190 -4.6622 -2.4782 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.1660 -5.3363 -3.8111 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1164 -6.2791 -4.1301 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2084 -2.0051 -1.2590 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.7126 -0.0377 -2.2827 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6725 -1.8412 2.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2416 -2.3656 3.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0438 -3.1728 4.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3141 -3.4786 3.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7821 -2.9739 2.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9555 -2.1705 1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5526 -4.1027 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4804 3.0642 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4697 4.0651 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8324 2.4805 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0745 3.0179 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2829 7.2014 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0103 6.5030 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6896 6.4584 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9368 4.1884 2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6743 4.9954 3.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8129 5.9775 2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1682 4.3724 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5225 3.4638 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
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27 29 1 0 0 0 0
25 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
34 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
42 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
41 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 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
61 63 1 0 0 0 0
63 64 1 0 0 0 0
59 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
8 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 6 1 0 0 0 0
66 11 1 0 0 0 0
73 68 1 0 0 0 0
50 45 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 0 0 0 0
4 77 1 0 0 0 0
4 78 1 0 0 0 0
4 79 1 0 0 0 0
5 80 1 0 0 0 0
5 81 1 0 0 0 0
5 82 1 0 0 0 0
7 83 1 0 0 0 0
9 84 1 1 0 0 0
10 85 1 0 0 0 0
11 86 1 6 0 0 0
12 87 1 0 0 0 0
15 88 1 6 0 0 0
16 89 1 6 0 0 0
17 90 1 0 0 0 0
17 91 1 0 0 0 0
17 92 1 0 0 0 0
18 93 1 0 0 0 0
20 94 1 0 0 0 0
20 95 1 0 0 0 0
20 96 1 0 0 0 0
21 97 1 0 0 0 0
21 98 1 0 0 0 0
21 99 1 0 0 0 0
22100 1 0 0 0 0
25101 1 6 0 0 0
26102 1 0 0 0 0
26103 1 0 0 0 0
27104 1 6 0 0 0
28105 1 0 0 0 0
28106 1 0 0 0 0
28107 1 0 0 0 0
29108 1 0 0 0 0
29109 1 0 0 0 0
29110 1 0 0 0 0
31111 1 0 0 0 0
31112 1 0 0 0 0
31113 1 0 0 0 0
34114 1 6 0 0 0
35115 1 6 0 0 0
36116 1 0 0 0 0
36117 1 0 0 0 0
36118 1 0 0 0 0
37119 1 0 0 0 0
37120 1 0 0 0 0
37121 1 0 0 0 0
38122 1 0 0 0 0
41123 1 6 0 0 0
42124 1 6 0 0 0
44125 1 0 0 0 0
44126 1 0 0 0 0
44127 1 0 0 0 0
46128 1 0 0 0 0
47129 1 0 0 0 0
48130 1 0 0 0 0
49131 1 0 0 0 0
50132 1 0 0 0 0
51133 1 0 0 0 0
54134 1 6 0 0 0
55135 1 0 0 0 0
55136 1 0 0 0 0
55137 1 0 0 0 0
56138 1 0 0 0 0
59139 1 1 0 0 0
60140 1 0 0 0 0
60141 1 0 0 0 0
61142 1 6 0 0 0
62143 1 0 0 0 0
62144 1 0 0 0 0
62145 1 0 0 0 0
63146 1 0 0 0 0
63147 1 0 0 0 0
64148 1 0 0 0 0
65149 1 0 0 0 0
69150 1 0 0 0 0
70151 1 0 0 0 0
71152 1 0 0 0 0
72153 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007652
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C1=C([H])N(C2=C([H])C([H])=C([H])C([H])=C12)C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H80N8O10/c1-15-55(11,12)63-28-38(37-23-19-20-24-40(37)63)46(65)44-52(70)57-39(27-33(8)29-64)49(67)56-35(10)48(66)61-45(47(73-14)36-21-17-16-18-22-36)53(71)58-42(32(6)7)54(72)62(13)41(26-31(4)5)50(68)59-43(51(69)60-44)34(9)25-30(2)3/h15-25,28,31-35,39,41-47,64-65H,1,26-27,29H2,2-14H3,(H,56,67)(H,57,70)(H,58,71)(H,59,68)(H,60,69)(H,61,66)/t33-,34-,35+,39+,41+,42+,43+,44+,45+,46-,47-/m1/s1
> <INCHI_KEY>
AHDUXXXZGSWYHF-IXGGKXOYSA-N
> <FORMULA>
C55H80N8O10
> <MOLECULAR_WEIGHT>
1013.291
> <EXACT_MASS>
1012.599740808
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
110.89403348736596
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S,18S,21S)-12-[(2R)-3-hydroxy-2-methylpropyl]-15-[(R)-hydroxy[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-[(R)-methoxy(phenyl)methyl]-1,9-dimethyl-18-[(2R)-4-methylpent-3-en-2-yl]-21-(2-methylpropyl)-3-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone
> <ALOGPS_LOGP>
3.97
> <JCHEM_LOGP>
4.031732417999999
> <ALOGPS_LOGS>
-5.02
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.8575012319399
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.421661952803689
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3623624722997727
> <JCHEM_POLAR_SURFACE_AREA>
249.52999999999994
> <JCHEM_REFRACTIVITY>
278.3763000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.63e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S,18S,21S)-12-[(2R)-3-hydroxy-2-methylpropyl]-15-[(R)-hydroxy[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-3-isopropyl-6-[(R)-methoxy(phenyl)methyl]-1,9-dimethyl-18-[(2R)-4-methylpent-3-en-2-yl]-21-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007652 (Cyclomarin D)
RDKit 3D
153156 0 0 0 0 0 0 0 0999 V2000
8.6744 -3.5525 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4093 -2.3523 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2619 -1.5328 -0.3498 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7207 -2.0308 -1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6220 -0.0715 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1438 -1.5622 0.5418 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0070 -0.8608 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0726 -1.0245 1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7190 -0.4616 1.2791 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6628 0.5480 2.2803 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3215 0.2722 -0.0021 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0129 0.8173 0.1864 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5185 2.0232 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 1.9602 1.8547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4872 3.3998 0.1581 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7773 4.0239 -0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4359 3.3310 -1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7632 3.9786 0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2406 5.0677 1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7944 6.3939 0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2179 5.0239 2.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2721 4.2572 1.0667 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4821 4.9198 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6165 6.1392 1.2392 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6900 4.4353 0.1254 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2736 5.3637 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4298 5.7304 -2.0646 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1696 6.4431 -1.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2950 6.5977 -2.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7755 4.1872 1.0984 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5102 5.4124 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1338 2.9897 1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2196 3.0009 2.9719 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4495 1.6586 1.0962 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8427 1.7725 0.4811 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.8074 2.3300 1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1085 -2.1534 0.8361 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9960 -2.5191 1.8305 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0863 -1.6686 1.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0930 -3.2787 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1217 -4.5987 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1051 -5.6198 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0584 -5.2973 -2.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0456 -2.9578 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2466 -2.9447 2.0531 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9875 -3.5068 1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3883 -3.6945 3.1084 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1777 -4.1144 1.0975 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2298 -3.5770 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4004 -3.7928 0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0302 -2.7952 -0.9185 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6428 -3.6370 -2.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6190 -4.6622 -2.4782 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9865 -5.7388 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 -5.3363 -3.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1164 -6.2791 -4.1301 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2084 -2.0051 -1.2590 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4061 -0.6350 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7126 -0.0377 -2.2827 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6725 -1.8412 2.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2416 -2.3656 3.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0438 -3.1728 4.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3141 -3.4786 3.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7821 -2.9739 2.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9555 -2.1705 1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5526 -4.1027 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9683 -3.9555 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1411 -1.9603 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1764 -2.9718 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5694 -2.1758 -2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9641 -1.3061 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4679 0.0429 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7994 0.4636 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7352 0.3871 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8566 -0.2677 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9142 -1.1511 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5915 0.6820 2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1402 1.0248 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2349 0.1084 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1496 3.4528 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5835 5.0703 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4804 3.0642 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4697 4.0651 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8324 2.4805 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0745 3.0179 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2829 7.2014 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0103 6.5030 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6896 6.4584 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9368 4.1884 2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6743 4.9954 3.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8129 5.9775 2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1682 4.3724 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5225 3.4638 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2550 5.0379 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4901 6.3734 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1964 4.8206 -2.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7172 6.7600 -2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3529 7.3671 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5007 5.7847 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2139 7.6585 -2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3229 6.2115 -3.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8390 6.5508 -4.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2454 5.2518 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8334 6.2070 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1123 5.7592 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7862 1.4198 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2670 0.8484 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9686 2.7985 -1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7630 2.5185 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1316 3.8046 -0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8288 2.2402 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7629 1.7654 2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6531 3.4263 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0460 0.8420 2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0888 -1.5874 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5328 -1.2438 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8285 -1.9686 2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6084 -1.6211 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8566 -0.6149 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1553 -4.8574 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5271 -2.9580 -3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6084 -4.1970 -2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3143 -5.8351 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0309 -5.5834 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9871 -6.7330 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1323 -4.5736 -4.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2043 -5.8275 -3.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0155 -6.0103 -3.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2314 -2.0877 3.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7004 -3.5736 5.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9874 -4.1062 4.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7766 -3.2194 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
3 2 1 1
3 4 1 0
3 5 1 0
3 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 2 3
19 20 1 0
19 21 1 0
15 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
25 30 1 0
30 31 1 0
30 32 1 0
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32 34 1 0
34 35 1 0
35 36 1 0
35 37 1 0
34 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
42 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
48 49 1 0
49 50 2 0
41 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
59 65 1 0
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50 45 1 0
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1 75 1 0
2 76 1 0
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4 79 1 0
5 80 1 0
5 81 1 0
5 82 1 0
7 83 1 0
9 84 1 1
10 85 1 0
11 86 1 6
12 87 1 0
15 88 1 6
16 89 1 6
17 90 1 0
17 91 1 0
17 92 1 0
18 93 1 0
20 94 1 0
20 95 1 0
20 96 1 0
21 97 1 0
21 98 1 0
21 99 1 0
22100 1 0
25101 1 6
26102 1 0
26103 1 0
27104 1 6
28105 1 0
28106 1 0
28107 1 0
29108 1 0
29109 1 0
29110 1 0
31111 1 0
31112 1 0
31113 1 0
34114 1 6
35115 1 6
36116 1 0
36117 1 0
36118 1 0
37119 1 0
37120 1 0
37121 1 0
38122 1 0
41123 1 6
42124 1 6
44125 1 0
44126 1 0
44127 1 0
46128 1 0
47129 1 0
48130 1 0
49131 1 0
50132 1 0
51133 1 0
54134 1 6
55135 1 0
55136 1 0
55137 1 0
56138 1 0
59139 1 1
60140 1 0
60141 1 0
61142 1 6
62143 1 0
62144 1 0
62145 1 0
63146 1 0
63147 1 0
64148 1 0
65149 1 0
69150 1 0
70151 1 0
71152 1 0
72153 1 0
M END
PDB for NP0007652 (Cyclomarin 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 8.674 -3.553 -0.548 0.00 0.00 C+0 HETATM 2 C UNK 0 8.409 -2.352 -0.034 0.00 0.00 C+0 HETATM 3 C UNK 0 7.262 -1.533 -0.350 0.00 0.00 C+0 HETATM 4 C UNK 0 6.721 -2.031 -1.704 0.00 0.00 C+0 HETATM 5 C UNK 0 7.622 -0.072 -0.604 0.00 0.00 C+0 HETATM 6 N UNK 0 6.144 -1.562 0.542 0.00 0.00 N+0 HETATM 7 C UNK 0 5.007 -0.861 0.207 0.00 0.00 C+0 HETATM 8 C UNK 0 4.073 -1.024 1.187 0.00 0.00 C+0 HETATM 9 C UNK 0 2.719 -0.462 1.279 0.00 0.00 C+0 HETATM 10 O UNK 0 2.663 0.548 2.280 0.00 0.00 O+0 HETATM 11 C UNK 0 2.321 0.272 -0.002 0.00 0.00 C+0 HETATM 12 N UNK 0 1.013 0.817 0.186 0.00 0.00 N+0 HETATM 13 C UNK 0 0.519 2.023 0.663 0.00 0.00 C+0 HETATM 14 O UNK 0 -0.081 1.960 1.855 0.00 0.00 O+0 HETATM 15 C UNK 0 0.487 3.400 0.158 0.00 0.00 C+0 HETATM 16 C UNK 0 1.777 4.024 -0.247 0.00 0.00 C+0 HETATM 17 C UNK 0 2.436 3.331 -1.400 0.00 0.00 C+0 HETATM 18 C UNK 0 2.763 3.979 0.882 0.00 0.00 C+0 HETATM 19 C UNK 0 3.241 5.068 1.441 0.00 0.00 C+0 HETATM 20 C UNK 0 2.794 6.394 0.941 0.00 0.00 C+0 HETATM 21 C UNK 0 4.218 5.024 2.561 0.00 0.00 C+0 HETATM 22 N UNK 0 -0.272 4.257 1.067 0.00 0.00 N+0 HETATM 23 C UNK 0 -1.482 4.920 0.819 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.617 6.139 1.239 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.690 4.435 0.125 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.274 5.364 -0.889 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.430 5.730 -2.065 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.170 6.443 -1.739 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.295 6.598 -2.995 0.00 0.00 C+0 HETATM 30 N UNK 0 -3.776 4.187 1.098 0.00 0.00 N+0 HETATM 31 C UNK 0 -4.510 5.412 1.473 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.134 2.990 1.674 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.220 3.001 2.972 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.449 1.659 1.096 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.843 1.773 0.481 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.901 2.790 -0.637 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.807 2.330 1.548 0.00 0.00 C+0 HETATM 38 N UNK 0 -4.414 0.628 2.106 0.00 0.00 N+0 HETATM 39 C UNK 0 -3.701 -0.567 2.183 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.842 -0.665 3.157 0.00 0.00 O+0 HETATM 41 C UNK 0 -3.756 -1.771 1.331 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.109 -2.153 0.836 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.996 -2.519 1.831 0.00 0.00 O+0 HETATM 44 C UNK 0 -7.086 -1.669 1.827 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.093 -3.279 -0.152 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.122 -4.599 0.193 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.105 -5.620 -0.742 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.058 -5.297 -2.063 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.028 -3.963 -2.466 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.046 -2.958 -1.494 0.00 0.00 C+0 HETATM 51 N UNK 0 -3.247 -2.945 2.053 0.00 0.00 N+0 HETATM 52 C UNK 0 -1.988 -3.507 1.986 0.00 0.00 C+0 HETATM 53 O UNK 0 -1.388 -3.695 3.108 0.00 0.00 O+0 HETATM 54 C UNK 0 -1.244 -3.921 0.778 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.823 -5.215 0.225 0.00 0.00 C+0 HETATM 56 N UNK 0 0.178 -4.114 1.097 0.00 0.00 N+0 HETATM 57 C UNK 0 1.230 -3.577 0.312 0.00 0.00 C+0 HETATM 58 O UNK 0 2.400 -3.793 0.719 0.00 0.00 O+0 HETATM 59 C UNK 0 1.030 -2.795 -0.919 0.00 0.00 C+0 HETATM 60 C UNK 0 0.643 -3.637 -2.083 0.00 0.00 C+0 HETATM 61 C UNK 0 1.619 -4.662 -2.478 0.00 0.00 C+0 HETATM 62 C UNK 0 1.986 -5.739 -1.516 0.00 0.00 C+0 HETATM 63 C UNK 0 1.166 -5.336 -3.811 0.00 0.00 C+0 HETATM 64 O UNK 0 2.116 -6.279 -4.130 0.00 0.00 O+0 HETATM 65 N UNK 0 2.208 -2.005 -1.259 0.00 0.00 N+0 HETATM 66 C UNK 0 2.406 -0.635 -1.176 0.00 0.00 C+0 HETATM 67 O UNK 0 2.713 -0.038 -2.283 0.00 0.00 O+0 HETATM 68 C UNK 0 4.673 -1.841 2.120 0.00 0.00 C+0 HETATM 69 C UNK 0 4.242 -2.366 3.337 0.00 0.00 C+0 HETATM 70 C UNK 0 5.044 -3.173 4.106 0.00 0.00 C+0 HETATM 71 C UNK 0 6.314 -3.479 3.671 0.00 0.00 C+0 HETATM 72 C UNK 0 6.782 -2.974 2.459 0.00 0.00 C+0 HETATM 73 C UNK 0 5.955 -2.171 1.715 0.00 0.00 C+0 HETATM 74 H UNK 0 9.553 -4.103 -0.262 0.00 0.00 H+0 HETATM 75 H UNK 0 7.968 -3.955 -1.268 0.00 0.00 H+0 HETATM 76 H UNK 0 9.141 -1.960 0.684 0.00 0.00 H+0 HETATM 77 H UNK 0 6.176 -2.972 -1.479 0.00 0.00 H+0 HETATM 78 H UNK 0 7.569 -2.176 -2.400 0.00 0.00 H+0 HETATM 79 H UNK 0 5.964 -1.306 -2.078 0.00 0.00 H+0 HETATM 80 H UNK 0 8.468 0.043 -1.305 0.00 0.00 H+0 HETATM 81 H UNK 0 7.799 0.464 0.340 0.00 0.00 H+0 HETATM 82 H UNK 0 6.735 0.387 -1.089 0.00 0.00 H+0 HETATM 83 H UNK 0 4.857 -0.268 -0.674 0.00 0.00 H+0 HETATM 84 H UNK 0 1.914 -1.151 1.528 0.00 0.00 H+0 HETATM 85 H UNK 0 3.591 0.682 2.618 0.00 0.00 H+0 HETATM 86 H UNK 0 3.140 1.025 -0.123 0.00 0.00 H+0 HETATM 87 H UNK 0 0.235 0.108 -0.091 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.150 3.453 -0.803 0.00 0.00 H+0 HETATM 89 H UNK 0 1.583 5.070 -0.549 0.00 0.00 H+0 HETATM 90 H UNK 0 3.480 3.064 -1.238 0.00 0.00 H+0 HETATM 91 H UNK 0 2.470 4.065 -2.268 0.00 0.00 H+0 HETATM 92 H UNK 0 1.832 2.481 -1.789 0.00 0.00 H+0 HETATM 93 H UNK 0 3.075 3.018 1.227 0.00 0.00 H+0 HETATM 94 H UNK 0 3.283 7.201 1.512 0.00 0.00 H+0 HETATM 95 H UNK 0 3.010 6.503 -0.143 0.00 0.00 H+0 HETATM 96 H UNK 0 1.690 6.458 1.154 0.00 0.00 H+0 HETATM 97 H UNK 0 4.937 4.188 2.429 0.00 0.00 H+0 HETATM 98 H UNK 0 3.674 4.995 3.506 0.00 0.00 H+0 HETATM 99 H UNK 0 4.813 5.978 2.538 0.00 0.00 H+0 HETATM 100 H UNK 0 0.168 4.372 2.006 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.523 3.464 -0.394 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.255 5.038 -1.290 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.490 6.373 -0.380 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.196 4.821 -2.708 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.717 6.760 -2.718 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.353 7.367 -1.161 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.501 5.785 -1.215 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.214 7.659 -2.670 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.323 6.212 -3.003 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.839 6.551 -4.002 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.245 5.252 2.266 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.833 6.207 1.839 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.112 5.759 0.587 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.786 1.420 0.232 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.267 0.848 0.123 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.969 2.799 -1.235 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.763 2.519 -1.301 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.132 3.805 -0.278 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.829 2.240 1.069 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.763 1.765 2.472 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.653 3.426 1.645 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.046 0.842 2.948 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.089 -1.587 0.437 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.533 -1.244 0.339 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.829 -1.969 2.632 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.608 -1.621 0.840 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.857 -0.615 2.077 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.155 -4.857 1.240 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.127 -6.626 -0.377 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.046 -6.080 -2.823 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.992 -3.744 -3.522 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.021 -1.946 -1.827 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.969 -3.386 2.710 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.403 -3.148 0.012 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.990 -5.971 0.174 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.236 -5.099 -0.780 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.539 -5.643 0.954 0.00 0.00 H+0 HETATM 138 H UNK 0 0.386 -4.680 1.953 0.00 0.00 H+0 HETATM 139 H UNK 0 0.137 -2.096 -0.780 0.00 0.00 H+0 HETATM 140 H UNK 0 0.527 -2.958 -3.009 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.406 -4.034 -1.989 0.00 0.00 H+0 HETATM 142 H UNK 0 2.608 -4.197 -2.803 0.00 0.00 H+0 HETATM 143 H UNK 0 1.314 -5.835 -0.673 0.00 0.00 H+0 HETATM 144 H UNK 0 3.031 -5.583 -1.121 0.00 0.00 H+0 HETATM 145 H UNK 0 1.987 -6.733 -2.066 0.00 0.00 H+0 HETATM 146 H UNK 0 1.132 -4.574 -4.596 0.00 0.00 H+0 HETATM 147 H UNK 0 0.204 -5.827 -3.603 0.00 0.00 H+0 HETATM 148 H UNK 0 3.015 -6.010 -3.845 0.00 0.00 H+0 HETATM 149 H UNK 0 3.015 -2.616 -1.629 0.00 0.00 H+0 HETATM 150 H UNK 0 3.231 -2.088 3.626 0.00 0.00 H+0 HETATM 151 H UNK 0 4.700 -3.574 5.043 0.00 0.00 H+0 HETATM 152 H UNK 0 6.987 -4.106 4.230 0.00 0.00 H+0 HETATM 153 H UNK 0 7.777 -3.219 2.134 0.00 0.00 H+0 CONECT 1 2 74 75 CONECT 2 1 3 76 CONECT 3 2 4 5 6 CONECT 4 3 77 78 79 CONECT 5 3 80 81 82 CONECT 6 3 7 73 CONECT 7 6 8 83 CONECT 8 7 9 68 CONECT 9 8 10 11 84 CONECT 10 9 85 CONECT 11 9 12 66 86 CONECT 12 11 13 87 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 22 88 CONECT 16 15 17 18 89 CONECT 17 16 90 91 92 CONECT 18 16 19 93 CONECT 19 18 20 21 CONECT 20 19 94 95 96 CONECT 21 19 97 98 99 CONECT 22 15 23 100 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 30 101 CONECT 26 25 27 102 103 CONECT 27 26 28 29 104 CONECT 28 27 105 106 107 CONECT 29 27 108 109 110 CONECT 30 25 31 32 CONECT 31 30 111 112 113 CONECT 32 30 33 34 CONECT 33 32 CONECT 34 32 35 38 114 CONECT 35 34 36 37 115 CONECT 36 35 116 117 118 CONECT 37 35 119 120 121 CONECT 38 34 39 122 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 51 123 CONECT 42 41 43 45 124 CONECT 43 42 44 CONECT 44 43 125 126 127 CONECT 45 42 46 50 CONECT 46 45 47 128 CONECT 47 46 48 129 CONECT 48 47 49 130 CONECT 49 48 50 131 CONECT 50 49 45 132 CONECT 51 41 52 133 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 56 134 CONECT 55 54 135 136 137 CONECT 56 54 57 138 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 65 139 CONECT 60 59 61 140 141 CONECT 61 60 62 63 142 CONECT 62 61 143 144 145 CONECT 63 61 64 146 147 CONECT 64 63 148 CONECT 65 59 66 149 CONECT 66 65 67 11 CONECT 67 66 CONECT 68 8 69 73 CONECT 69 68 70 150 CONECT 70 69 71 151 CONECT 71 70 72 152 CONECT 72 71 73 153 CONECT 73 72 6 68 CONECT 74 1 CONECT 75 1 CONECT 76 2 CONECT 77 4 CONECT 78 4 CONECT 79 4 CONECT 80 5 CONECT 81 5 CONECT 82 5 CONECT 83 7 CONECT 84 9 CONECT 85 10 CONECT 86 11 CONECT 87 12 CONECT 88 15 CONECT 89 16 CONECT 90 17 CONECT 91 17 CONECT 92 17 CONECT 93 18 CONECT 94 20 CONECT 95 20 CONECT 96 20 CONECT 97 21 CONECT 98 21 CONECT 99 21 CONECT 100 22 CONECT 101 25 CONECT 102 26 CONECT 103 26 CONECT 104 27 CONECT 105 28 CONECT 106 28 CONECT 107 28 CONECT 108 29 CONECT 109 29 CONECT 110 29 CONECT 111 31 CONECT 112 31 CONECT 113 31 CONECT 114 34 CONECT 115 35 CONECT 116 36 CONECT 117 36 CONECT 118 36 CONECT 119 37 CONECT 120 37 CONECT 121 37 CONECT 122 38 CONECT 123 41 CONECT 124 42 CONECT 125 44 CONECT 126 44 CONECT 127 44 CONECT 128 46 CONECT 129 47 CONECT 130 48 CONECT 131 49 CONECT 132 50 CONECT 133 51 CONECT 134 54 CONECT 135 55 CONECT 136 55 CONECT 137 55 CONECT 138 56 CONECT 139 59 CONECT 140 60 CONECT 141 60 CONECT 142 61 CONECT 143 62 CONECT 144 62 CONECT 145 62 CONECT 146 63 CONECT 147 63 CONECT 148 64 CONECT 149 65 CONECT 150 69 CONECT 151 70 CONECT 152 71 CONECT 153 72 MASTER 0 0 0 0 0 0 0 0 153 0 312 0 END SMILES for NP0007652 (Cyclomarin D)[H]OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C1=C([H])N(C2=C([H])C([H])=C([H])C([H])=C12)C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0007652 (Cyclomarin D)InChI=1S/C55H80N8O10/c1-15-55(11,12)63-28-38(37-23-19-20-24-40(37)63)46(65)44-52(70)57-39(27-33(8)29-64)49(67)56-35(10)48(66)61-45(47(73-14)36-21-17-16-18-22-36)53(71)58-42(32(6)7)54(72)62(13)41(26-31(4)5)50(68)59-43(51(69)60-44)34(9)25-30(2)3/h15-25,28,31-35,39,41-47,64-65H,1,26-27,29H2,2-14H3,(H,56,67)(H,57,70)(H,58,71)(H,59,68)(H,60,69)(H,61,66)/t33-,34-,35+,39+,41+,42+,43+,44+,45+,46-,47-/m1/s1 3D Structure for NP0007652 (Cyclomarin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H80N8O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1013.2910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1012.59974 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6S,9S,12S,15S,18S,21S)-12-[(2R)-3-hydroxy-2-methylpropyl]-15-[(R)-hydroxy[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-[(R)-methoxy(phenyl)methyl]-1,9-dimethyl-18-[(2R)-4-methylpent-3-en-2-yl]-21-(2-methylpropyl)-3-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6S,9S,12S,15S,18S,21S)-12-[(2R)-3-hydroxy-2-methylpropyl]-15-[(R)-hydroxy[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-3-isopropyl-6-[(R)-methoxy(phenyl)methyl]-1,9-dimethyl-18-[(2R)-4-methylpent-3-en-2-yl]-21-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]([C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C)[C@H](C)C=C(C)C)[C@H](O)C1=CN(C2=CC=CC=C12)C(C)(C)C=C)C1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H80N8O10/c1-15-55(11,12)63-28-38(37-23-19-20-24-40(37)63)46(65)44-52(70)57-39(27-33(8)29-64)49(67)56-35(10)48(66)61-45(47(73-14)36-21-17-16-18-22-36)53(71)58-42(32(6)7)54(72)62(13)41(26-31(4)5)50(68)59-43(51(69)60-44)34(9)25-30(2)3/h15-25,28,31-35,39,41-47,64-65H,1,26-27,29H2,2-14H3,(H,56,67)(H,57,70)(H,58,71)(H,59,68)(H,60,69)(H,61,66)/t33-,34-,35+,39+,41+,42+,43+,44+,45+,46-,47-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AHDUXXXZGSWYHF-IXGGKXOYSA-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 | NPA011889 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00048372 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 24604835 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 25220882 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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