Showing NP-Card for Coibamide A (NP0007726)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 04:31:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:58:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007726 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Coibamide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Coibamide A is found in Leptolyngbya sp. Coibamide A was first documented in 2008 (PMID: 18444611). Based on a literature review very few articles have been published on Coibamide A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007726 (Coibamide A)
Mrv1652307012119523D
201202 0 0 0 0 999 V2000
-4.5491 -6.3346 2.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7288 -5.6053 1.1819 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.8835 -1.3330 -0.6168 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2179 -1.6780 -2.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4861 -0.0081 1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
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91201 1 0 0 0 0
M END
3D MOL for NP0007726 (Coibamide A)
RDKit 3D
201202 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0007726 (Coibamide A)
Mrv1652307012119523D
201202 0 0 0 0 999 V2000
-4.5491 -6.3346 2.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2058 0.4908 -0.3601 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0922 0.8326 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1221 -0.7897 -1.1730 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3089 -1.2799 -1.2250 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2748 -0.5588 -1.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6217 -2.4412 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6818 -2.9185 0.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8340 -3.2195 -0.5481 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9174 -4.2583 0.5577 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8905 -5.3132 0.5790 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2312 -6.1942 1.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0052 -6.2719 -0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1426 -2.6777 -0.6994 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8737 -2.9333 -1.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7737 -1.8708 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0567 -1.4820 1.2561 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2099 -1.4766 0.2669 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9236 -2.8617 0.4980 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2731 -2.7214 0.6562 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9300 -3.9183 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5590 -0.6898 1.4155 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0286 -1.1364 2.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3232 0.4721 1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5473 0.8521 2.7289 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9298 1.3611 0.4901 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9666 2.1508 1.0832 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9728 3.4702 1.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9767 4.1564 1.1153 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1925 4.0953 2.0038 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8649 5.0782 1.0689 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9375 6.2130 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4986 4.4180 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0969 3.0104 2.3180 N 0 0 2 0 0 0 0 0 0 0 0 0
10.5254 2.0964 3.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3641 3.5109 2.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2599 0.9333 -0.8809 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2316 -0.2145 -1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9253 2.1520 -1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6270 -0.6884 -2.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3013 0.4252 -3.1315 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3916 -1.5512 -3.3365 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0604 -1.6186 -4.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4960 -2.3797 -2.9101 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2503 -2.9273 -4.1338 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3357 -3.6985 -4.8556 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9914 -4.2385 -5.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0052 -3.5887 -2.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7208 -3.7785 -2.2597 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7365 -4.5750 -1.5135 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0685 -5.8816 -1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4603 -5.7348 2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9389 -6.2823 3.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7721 -7.3771 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8432 -6.2491 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4438 -4.6351 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4999 -4.8306 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7400 -7.5423 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2440 -6.6757 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0543 -6.5628 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7641 -4.2936 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3002 -2.1462 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3962 -0.3046 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5190 -2.3277 -2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2187 -2.2043 -2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4173 -0.7303 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7942 -1.0930 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8816 0.1945 2.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4283 0.5333 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4322 1.2519 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1220 2.7157 -1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2664 0.9858 -1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3051 0.8452 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6566 2.4632 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3494 3.3021 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6456 3.6591 0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5792 2.3073 -2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0511 3.1185 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2077 1.3955 -2.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5608 2.9777 2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3349 5.0523 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1208 5.8582 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7774 4.3217 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7372 4.1266 4.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8669 5.1695 5.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7169 8.6376 5.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1305 9.4673 5.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0518 9.2077 6.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9535 8.4602 3.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8031 7.3532 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5958 5.4466 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2310 3.8954 -2.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6836 4.8341 -2.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1045 2.1177 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3491 1.3802 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0181 0.3309 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6952 1.3753 -2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9407 0.3547 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8805 1.2582 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6034 -0.1487 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7593 1.4807 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6727 -1.5470 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8953 0.4326 -2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2098 -0.3154 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5449 -1.1565 -2.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7377 -3.9128 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9313 -4.7159 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8397 -3.6943 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8570 -5.0348 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 -7.2284 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3313 -6.1784 1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7452 -5.7653 2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 -7.2675 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0855 -6.3682 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3769 -5.9996 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7215 -2.2837 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2143 -4.0029 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2018 -2.7451 -2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5239 -1.1594 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4645 -3.3543 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7063 -3.5071 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5660 -4.4643 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7907 -4.5693 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0272 -3.7606 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9113 -1.0477 3.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7176 -2.1760 2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2702 -0.4312 3.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1087 2.1814 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9227 4.6216 2.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6870 5.5645 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5545 6.6458 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0990 5.9112 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5603 7.0004 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5727 4.7015 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0268 4.6611 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5031 3.3083 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2983 1.8743 4.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3104 1.1448 2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6620 2.5309 3.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0564 3.5630 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8296 2.7520 3.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3474 4.4934 3.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3827 0.7323 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7873 -1.1193 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6870 -0.5128 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0864 0.0459 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4150 3.0591 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7583 2.0491 -2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0146 2.1265 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9356 -1.5702 -5.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4415 -0.7006 -5.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4256 -2.4552 -5.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2415 -1.8179 -2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0843 -3.5752 -3.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 -2.1179 -4.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8349 -4.8631 -5.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2793 -3.4364 -6.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2870 -4.9056 -6.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7579 -6.7216 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5148 -6.1178 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2427 -5.8367 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
15 20 1 0 0 0 0
20 21 2 0 0 0 0
20 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 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
28 31 1 0 0 0 0
31 32 2 0 0 0 0
23 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
37 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
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 2 0 0 0 0
47 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
51 53 1 0 0 0 0
49 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 2 0 0 0 0
56 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
58 62 1 0 0 0 0
62 63 1 0 0 0 0
62 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
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
70 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
66 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
44 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
84 88 1 0 0 0 0
88 89 2 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
90 5 1 0 0 0 0
32 25 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
2 95 1 0 0 0 0
2 96 1 0 0 0 0
3 97 1 1 0 0 0
4 98 1 0 0 0 0
4 99 1 0 0 0 0
4100 1 0 0 0 0
5101 1 6 0 0 0
8102 1 0 0 0 0
9103 1 6 0 0 0
10104 1 0 0 0 0
10105 1 0 0 0 0
10106 1 0 0 0 0
14107 1 0 0 0 0
14108 1 0 0 0 0
14109 1 0 0 0 0
15110 1 6 0 0 0
16111 1 0 0 0 0
16112 1 0 0 0 0
17113 1 1 0 0 0
18114 1 0 0 0 0
18115 1 0 0 0 0
18116 1 0 0 0 0
19117 1 0 0 0 0
19118 1 0 0 0 0
19119 1 0 0 0 0
22120 1 0 0 0 0
23121 1 6 0 0 0
24122 1 0 0 0 0
24123 1 0 0 0 0
26124 1 0 0 0 0
27125 1 0 0 0 0
30126 1 0 0 0 0
30127 1 0 0 0 0
30128 1 0 0 0 0
31129 1 0 0 0 0
32130 1 0 0 0 0
36131 1 0 0 0 0
36132 1 0 0 0 0
36133 1 0 0 0 0
37134 1 1 0 0 0
38135 1 0 0 0 0
38136 1 0 0 0 0
38137 1 0 0 0 0
42138 1 1 0 0 0
43139 1 0 0 0 0
43140 1 0 0 0 0
43141 1 0 0 0 0
44142 1 1 0 0 0
46143 1 0 0 0 0
46144 1 0 0 0 0
46145 1 0 0 0 0
49146 1 6 0 0 0
50147 1 0 0 0 0
50148 1 0 0 0 0
51149 1 1 0 0 0
52150 1 0 0 0 0
52151 1 0 0 0 0
52152 1 0 0 0 0
53153 1 0 0 0 0
53154 1 0 0 0 0
53155 1 0 0 0 0
55156 1 0 0 0 0
55157 1 0 0 0 0
55158 1 0 0 0 0
58159 1 6 0 0 0
59160 1 0 0 0 0
59161 1 0 0 0 0
61162 1 0 0 0 0
61163 1 0 0 0 0
61164 1 0 0 0 0
63165 1 0 0 0 0
63166 1 0 0 0 0
63167 1 0 0 0 0
66168 1 6 0 0 0
70169 1 1 0 0 0
71170 1 1 0 0 0
72171 1 0 0 0 0
72172 1 0 0 0 0
72173 1 0 0 0 0
73174 1 0 0 0 0
73175 1 0 0 0 0
73176 1 0 0 0 0
75177 1 0 0 0 0
75178 1 0 0 0 0
75179 1 0 0 0 0
76180 1 0 0 0 0
76181 1 0 0 0 0
76182 1 0 0 0 0
77183 1 6 0 0 0
78184 1 0 0 0 0
78185 1 0 0 0 0
78186 1 0 0 0 0
79187 1 0 0 0 0
79188 1 0 0 0 0
79189 1 0 0 0 0
83190 1 0 0 0 0
83191 1 0 0 0 0
83192 1 0 0 0 0
84193 1 1 0 0 0
85194 1 0 0 0 0
85195 1 0 0 0 0
87196 1 0 0 0 0
87197 1 0 0 0 0
87198 1 0 0 0 0
91199 1 0 0 0 0
91200 1 0 0 0 0
91201 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007726
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N1C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(OC(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C65H110N10O16/c1-26-40(10)52-56(77)66-41(11)57(78)70(17)47(31-36(2)3)55(76)67-46(33-44-27-29-45(89-25)30-28-44)58(79)69(16)42(12)64(85)90-43(13)53(62(83)72(19)50(35-88-24)61(82)74(52)21)75(22)59(80)48(32-37(4)5)71(18)60(81)49(34-87-23)73(20)63(84)54(39(8)9)91-65(86)51(38(6)7)68(14)15/h27-30,36-43,46-54H,26,31-35H2,1-25H3,(H,66,77)(H,67,76)/t40-,41-,42-,43+,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
> <INCHI_KEY>
LVHKHLZPRPTQJG-BNLDXBMISA-N
> <FORMULA>
C65H110N10O16
> <MOLECULAR_WEIGHT>
1287.649
> <EXACT_MASS>
1286.810127502
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
201
> <JCHEM_AVERAGE_POLARIZABILITY>
142.77648130355374
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S)-1-{[(1S)-1-{[(1S)-1-{[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl](methyl)carbamoyl}-3-methylbutyl](methyl)carbamoyl}-2-methoxyethyl](methyl)carbamoyl}-2-methylpropyl (2S)-2-(dimethylamino)-3-methylbutanoate
> <ALOGPS_LOGP>
4.49
> <JCHEM_LOGP>
3.5071191069999976
> <ALOGPS_LOGS>
-5.22
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.516283576753608
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.934378014285516
> <JCHEM_PKA_STRONGEST_BASIC>
7.125305215577617
> <JCHEM_POLAR_SURFACE_AREA>
283.9
> <JCHEM_REFRACTIVITY>
340.94500000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.83e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-{[(1S)-1-{[(1S)-1-{[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl](methyl)carbamoyl}-3-methylbutyl](methyl)carbamoyl}-2-methoxyethyl](methyl)carbamoyl}-2-methylpropyl (2S)-2-(dimethylamino)-3-methylbutanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007726 (Coibamide A)
RDKit 3D
201202 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0007726 (Coibamide A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -4.549 -6.335 2.266 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.729 -5.605 1.182 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.567 -5.369 -0.029 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.121 -6.572 -0.701 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.032 -4.296 -0.973 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.011 -3.059 -0.154 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.830 -2.791 0.323 0.00 0.00 O+0 HETATM 8 N UNK 0 -5.073 -2.188 0.154 0.00 0.00 N+0 HETATM 9 C UNK 0 -5.883 -1.333 -0.617 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.218 -1.678 -2.022 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.201 -1.113 0.087 0.00 0.00 C+0 HETATM 12 O UNK 0 -7.938 -2.138 0.204 0.00 0.00 O+0 HETATM 13 N UNK 0 -7.670 0.083 0.606 0.00 0.00 N+0 HETATM 14 C UNK 0 -8.486 -0.008 1.834 0.00 0.00 C+0 HETATM 15 C UNK 0 -7.425 1.433 0.035 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.398 1.760 -1.007 0.00 0.00 C+0 HETATM 17 C UNK 0 -9.843 1.831 -0.767 0.00 0.00 C+0 HETATM 18 C UNK 0 -10.386 2.839 0.172 0.00 0.00 C+0 HETATM 19 C UNK 0 -10.490 2.155 -2.139 0.00 0.00 C+0 HETATM 20 C UNK 0 -7.178 2.355 1.155 0.00 0.00 C+0 HETATM 21 O UNK 0 -8.120 2.362 2.046 0.00 0.00 O+0 HETATM 22 N UNK 0 -6.069 3.198 1.367 0.00 0.00 N+0 HETATM 23 C UNK 0 -5.497 4.263 0.645 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.528 5.045 1.536 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.188 5.635 2.727 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.231 5.064 3.972 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.863 5.651 5.045 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.484 6.894 4.813 0.00 0.00 C+0 HETATM 29 O UNK 0 -7.129 7.516 5.870 0.00 0.00 O+0 HETATM 30 C UNK 0 -7.765 8.742 5.702 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.457 7.492 3.572 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.813 6.864 2.535 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.930 4.003 -0.682 0.00 0.00 C+0 HETATM 34 O UNK 0 -5.805 4.126 -1.651 0.00 0.00 O+0 HETATM 35 N UNK 0 -3.649 3.651 -1.119 0.00 0.00 N+0 HETATM 36 C UNK 0 -2.980 4.512 -2.105 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.886 2.466 -0.704 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.265 1.300 -1.653 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.435 2.604 -0.873 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.968 3.782 -0.729 0.00 0.00 O+0 HETATM 41 O UNK 0 -0.571 1.592 -1.164 0.00 0.00 O+0 HETATM 42 C UNK 0 -0.206 0.491 -0.360 0.00 0.00 C+0 HETATM 43 C UNK 0 1.092 0.833 0.340 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.122 -0.790 -1.173 0.00 0.00 C+0 HETATM 45 N UNK 0 1.309 -1.280 -1.225 0.00 0.00 N+0 HETATM 46 C UNK 0 2.275 -0.559 -1.986 0.00 0.00 C+0 HETATM 47 C UNK 0 1.622 -2.441 -0.520 0.00 0.00 C+0 HETATM 48 O UNK 0 0.682 -2.918 0.276 0.00 0.00 O+0 HETATM 49 C UNK 0 2.834 -3.220 -0.548 0.00 0.00 C+0 HETATM 50 C UNK 0 2.917 -4.258 0.558 0.00 0.00 C+0 HETATM 51 C UNK 0 1.891 -5.313 0.579 0.00 0.00 C+0 HETATM 52 C UNK 0 2.231 -6.194 1.810 0.00 0.00 C+0 HETATM 53 C UNK 0 2.005 -6.272 -0.602 0.00 0.00 C+0 HETATM 54 N UNK 0 4.143 -2.678 -0.699 0.00 0.00 N+0 HETATM 55 C UNK 0 4.874 -2.933 -1.936 0.00 0.00 C+0 HETATM 56 C UNK 0 4.774 -1.871 0.288 0.00 0.00 C+0 HETATM 57 O UNK 0 4.057 -1.482 1.256 0.00 0.00 O+0 HETATM 58 C UNK 0 6.210 -1.477 0.267 0.00 0.00 C+0 HETATM 59 C UNK 0 6.924 -2.862 0.498 0.00 0.00 C+0 HETATM 60 O UNK 0 8.273 -2.721 0.656 0.00 0.00 O+0 HETATM 61 C UNK 0 8.930 -3.918 0.848 0.00 0.00 C+0 HETATM 62 N UNK 0 6.559 -0.690 1.416 0.00 0.00 N+0 HETATM 63 C UNK 0 6.029 -1.136 2.747 0.00 0.00 C+0 HETATM 64 C UNK 0 7.323 0.472 1.464 0.00 0.00 C+0 HETATM 65 O UNK 0 7.547 0.852 2.729 0.00 0.00 O+0 HETATM 66 C UNK 0 7.930 1.361 0.490 0.00 0.00 C+0 HETATM 67 O UNK 0 8.967 2.151 1.083 0.00 0.00 O+0 HETATM 68 C UNK 0 8.973 3.470 1.372 0.00 0.00 C+0 HETATM 69 O UNK 0 7.977 4.156 1.115 0.00 0.00 O+0 HETATM 70 C UNK 0 10.193 4.095 2.004 0.00 0.00 C+0 HETATM 71 C UNK 0 10.865 5.078 1.069 0.00 0.00 C+0 HETATM 72 C UNK 0 9.938 6.213 0.683 0.00 0.00 C+0 HETATM 73 C UNK 0 11.499 4.418 -0.120 0.00 0.00 C+0 HETATM 74 N UNK 0 11.097 3.010 2.318 0.00 0.00 N+0 HETATM 75 C UNK 0 10.525 2.096 3.282 0.00 0.00 C+0 HETATM 76 C UNK 0 12.364 3.511 2.747 0.00 0.00 C+0 HETATM 77 C UNK 0 8.260 0.933 -0.881 0.00 0.00 C+0 HETATM 78 C UNK 0 9.232 -0.215 -1.007 0.00 0.00 C+0 HETATM 79 C UNK 0 8.925 2.152 -1.632 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.627 -0.688 -2.535 0.00 0.00 C+0 HETATM 81 O UNK 0 -0.301 0.425 -3.131 0.00 0.00 O+0 HETATM 82 N UNK 0 -1.392 -1.551 -3.337 0.00 0.00 N+0 HETATM 83 C UNK 0 -1.060 -1.619 -4.785 0.00 0.00 C+0 HETATM 84 C UNK 0 -2.496 -2.380 -2.910 0.00 0.00 C+0 HETATM 85 C UNK 0 -3.250 -2.927 -4.134 0.00 0.00 C+0 HETATM 86 O UNK 0 -2.336 -3.699 -4.856 0.00 0.00 O+0 HETATM 87 C UNK 0 -2.991 -4.239 -5.986 0.00 0.00 C+0 HETATM 88 C UNK 0 -2.005 -3.589 -2.218 0.00 0.00 C+0 HETATM 89 O UNK 0 -0.721 -3.779 -2.260 0.00 0.00 O+0 HETATM 90 N UNK 0 -2.736 -4.575 -1.514 0.00 0.00 N+0 HETATM 91 C UNK 0 -2.068 -5.882 -1.384 0.00 0.00 C+0 HETATM 92 H UNK 0 -5.460 -5.735 2.445 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.939 -6.282 3.184 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.772 -7.377 1.956 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.843 -6.249 1.045 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.444 -4.635 1.689 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.500 -4.831 0.403 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.740 -7.542 -0.265 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.244 -6.676 -0.537 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.054 -6.563 -1.822 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.764 -4.294 -1.794 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.300 -2.146 1.235 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.396 -0.305 -0.636 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.519 -2.328 -2.512 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.219 -2.204 -2.059 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.417 -0.730 -2.603 0.00 0.00 H+0 HETATM 107 H UNK 0 -8.794 -1.093 1.963 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.882 0.195 2.745 0.00 0.00 H+0 HETATM 109 H UNK 0 -9.428 0.533 1.767 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.432 1.252 -0.523 0.00 0.00 H+0 HETATM 111 H UNK 0 -8.122 2.716 -1.570 0.00 0.00 H+0 HETATM 112 H UNK 0 -8.266 0.986 -1.849 0.00 0.00 H+0 HETATM 113 H UNK 0 -10.305 0.845 -0.487 0.00 0.00 H+0 HETATM 114 H UNK 0 -10.657 2.463 1.176 0.00 0.00 H+0 HETATM 115 H UNK 0 -11.349 3.302 -0.210 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.646 3.659 0.306 0.00 0.00 H+0 HETATM 117 H UNK 0 -11.579 2.307 -2.037 0.00 0.00 H+0 HETATM 118 H UNK 0 -10.051 3.119 -2.494 0.00 0.00 H+0 HETATM 119 H UNK 0 -10.208 1.395 -2.889 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.561 2.978 2.306 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.335 5.052 0.534 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.121 5.858 0.938 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.777 4.322 1.930 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.737 4.127 4.133 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.867 5.170 5.989 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.717 8.638 5.117 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.130 9.467 5.185 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.052 9.208 6.680 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.954 8.460 3.442 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.803 7.353 1.558 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.596 5.447 -1.659 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.231 3.895 -2.626 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.684 4.834 -2.900 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.104 2.118 0.297 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.349 1.380 -1.906 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.018 0.331 -1.197 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.695 1.375 -2.598 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.941 0.355 0.487 0.00 0.00 H+0 HETATM 139 H UNK 0 0.881 1.258 1.374 0.00 0.00 H+0 HETATM 140 H UNK 0 1.603 -0.149 0.551 0.00 0.00 H+0 HETATM 141 H UNK 0 1.759 1.481 -0.220 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.673 -1.547 -0.594 0.00 0.00 H+0 HETATM 143 H UNK 0 1.895 0.433 -2.356 0.00 0.00 H+0 HETATM 144 H UNK 0 3.210 -0.315 -1.464 0.00 0.00 H+0 HETATM 145 H UNK 0 2.545 -1.157 -2.889 0.00 0.00 H+0 HETATM 146 H UNK 0 2.738 -3.913 -1.509 0.00 0.00 H+0 HETATM 147 H UNK 0 3.931 -4.716 0.592 0.00 0.00 H+0 HETATM 148 H UNK 0 2.840 -3.694 1.529 0.00 0.00 H+0 HETATM 149 H UNK 0 0.857 -5.035 0.670 0.00 0.00 H+0 HETATM 150 H UNK 0 1.920 -7.228 1.613 0.00 0.00 H+0 HETATM 151 H UNK 0 3.331 -6.178 1.927 0.00 0.00 H+0 HETATM 152 H UNK 0 1.745 -5.765 2.705 0.00 0.00 H+0 HETATM 153 H UNK 0 1.669 -7.268 -0.246 0.00 0.00 H+0 HETATM 154 H UNK 0 3.086 -6.368 -0.856 0.00 0.00 H+0 HETATM 155 H UNK 0 1.377 -6.000 -1.453 0.00 0.00 H+0 HETATM 156 H UNK 0 5.721 -2.284 -2.088 0.00 0.00 H+0 HETATM 157 H UNK 0 5.214 -4.003 -2.020 0.00 0.00 H+0 HETATM 158 H UNK 0 4.202 -2.745 -2.839 0.00 0.00 H+0 HETATM 159 H UNK 0 6.524 -1.159 -0.697 0.00 0.00 H+0 HETATM 160 H UNK 0 6.465 -3.354 1.364 0.00 0.00 H+0 HETATM 161 H UNK 0 6.706 -3.507 -0.373 0.00 0.00 H+0 HETATM 162 H UNK 0 8.566 -4.464 1.746 0.00 0.00 H+0 HETATM 163 H UNK 0 8.791 -4.569 -0.032 0.00 0.00 H+0 HETATM 164 H UNK 0 10.027 -3.761 0.959 0.00 0.00 H+0 HETATM 165 H UNK 0 6.911 -1.048 3.428 0.00 0.00 H+0 HETATM 166 H UNK 0 5.718 -2.176 2.732 0.00 0.00 H+0 HETATM 167 H UNK 0 5.270 -0.431 3.114 0.00 0.00 H+0 HETATM 168 H UNK 0 7.109 2.181 0.332 0.00 0.00 H+0 HETATM 169 H UNK 0 9.923 4.622 2.916 0.00 0.00 H+0 HETATM 170 H UNK 0 11.687 5.564 1.659 0.00 0.00 H+0 HETATM 171 H UNK 0 9.555 6.646 1.644 0.00 0.00 H+0 HETATM 172 H UNK 0 9.099 5.911 0.049 0.00 0.00 H+0 HETATM 173 H UNK 0 10.560 7.000 0.202 0.00 0.00 H+0 HETATM 174 H UNK 0 12.573 4.702 -0.190 0.00 0.00 H+0 HETATM 175 H UNK 0 11.027 4.661 -1.086 0.00 0.00 H+0 HETATM 176 H UNK 0 11.503 3.308 0.082 0.00 0.00 H+0 HETATM 177 H UNK 0 11.298 1.874 4.068 0.00 0.00 H+0 HETATM 178 H UNK 0 10.310 1.145 2.757 0.00 0.00 H+0 HETATM 179 H UNK 0 9.662 2.531 3.807 0.00 0.00 H+0 HETATM 180 H UNK 0 13.056 3.563 1.862 0.00 0.00 H+0 HETATM 181 H UNK 0 12.830 2.752 3.425 0.00 0.00 H+0 HETATM 182 H UNK 0 12.347 4.493 3.245 0.00 0.00 H+0 HETATM 183 H UNK 0 7.383 0.732 -1.530 0.00 0.00 H+0 HETATM 184 H UNK 0 8.787 -1.119 -1.469 0.00 0.00 H+0 HETATM 185 H UNK 0 9.687 -0.513 -0.052 0.00 0.00 H+0 HETATM 186 H UNK 0 10.086 0.046 -1.708 0.00 0.00 H+0 HETATM 187 H UNK 0 8.415 3.059 -1.305 0.00 0.00 H+0 HETATM 188 H UNK 0 8.758 2.049 -2.718 0.00 0.00 H+0 HETATM 189 H UNK 0 10.015 2.127 -1.467 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.936 -1.570 -5.416 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.442 -0.701 -5.065 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.426 -2.455 -5.031 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.241 -1.818 -2.320 0.00 0.00 H+0 HETATM 194 H UNK 0 -4.084 -3.575 -3.813 0.00 0.00 H+0 HETATM 195 H UNK 0 -3.719 -2.118 -4.724 0.00 0.00 H+0 HETATM 196 H UNK 0 -3.835 -4.863 -5.619 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.279 -3.436 -6.662 0.00 0.00 H+0 HETATM 198 H UNK 0 -2.287 -4.906 -6.517 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.758 -6.722 -1.277 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.515 -6.118 -2.354 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.243 -5.837 -0.645 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 1 3 95 96 CONECT 3 2 4 5 97 CONECT 4 3 98 99 100 CONECT 5 3 6 90 101 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 102 CONECT 9 8 10 11 103 CONECT 10 9 104 105 106 CONECT 11 9 12 13 CONECT 12 11 CONECT 13 11 14 15 CONECT 14 13 107 108 109 CONECT 15 13 16 20 110 CONECT 16 15 17 111 112 CONECT 17 16 18 19 113 CONECT 18 17 114 115 116 CONECT 19 17 117 118 119 CONECT 20 15 21 22 CONECT 21 20 CONECT 22 20 23 120 CONECT 23 22 24 33 121 CONECT 24 23 25 122 123 CONECT 25 24 26 32 CONECT 26 25 27 124 CONECT 27 26 28 125 CONECT 28 27 29 31 CONECT 29 28 30 CONECT 30 29 126 127 128 CONECT 31 28 32 129 CONECT 32 31 25 130 CONECT 33 23 34 35 CONECT 34 33 CONECT 35 33 36 37 CONECT 36 35 131 132 133 CONECT 37 35 38 39 134 CONECT 38 37 135 136 137 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 42 CONECT 42 41 43 44 138 CONECT 43 42 139 140 141 CONECT 44 42 45 80 142 CONECT 45 44 46 47 CONECT 46 45 143 144 145 CONECT 47 45 48 49 CONECT 48 47 CONECT 49 47 50 54 146 CONECT 50 49 51 147 148 CONECT 51 50 52 53 149 CONECT 52 51 150 151 152 CONECT 53 51 153 154 155 CONECT 54 49 55 56 CONECT 55 54 156 157 158 CONECT 56 54 57 58 CONECT 57 56 CONECT 58 56 59 62 159 CONECT 59 58 60 160 161 CONECT 60 59 61 CONECT 61 60 162 163 164 CONECT 62 58 63 64 CONECT 63 62 165 166 167 CONECT 64 62 65 66 CONECT 65 64 CONECT 66 64 67 77 168 CONECT 67 66 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 74 169 CONECT 71 70 72 73 170 CONECT 72 71 171 172 173 CONECT 73 71 174 175 176 CONECT 74 70 75 76 CONECT 75 74 177 178 179 CONECT 76 74 180 181 182 CONECT 77 66 78 79 183 CONECT 78 77 184 185 186 CONECT 79 77 187 188 189 CONECT 80 44 81 82 CONECT 81 80 CONECT 82 80 83 84 CONECT 83 82 190 191 192 CONECT 84 82 85 88 193 CONECT 85 84 86 194 195 CONECT 86 85 87 CONECT 87 86 196 197 198 CONECT 88 84 89 90 CONECT 89 88 CONECT 90 88 91 5 CONECT 91 90 199 200 201 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 2 CONECT 96 2 CONECT 97 3 CONECT 98 4 CONECT 99 4 CONECT 100 4 CONECT 101 5 CONECT 102 8 CONECT 103 9 CONECT 104 10 CONECT 105 10 CONECT 106 10 CONECT 107 14 CONECT 108 14 CONECT 109 14 CONECT 110 15 CONECT 111 16 CONECT 112 16 CONECT 113 17 CONECT 114 18 CONECT 115 18 CONECT 116 18 CONECT 117 19 CONECT 118 19 CONECT 119 19 CONECT 120 22 CONECT 121 23 CONECT 122 24 CONECT 123 24 CONECT 124 26 CONECT 125 27 CONECT 126 30 CONECT 127 30 CONECT 128 30 CONECT 129 31 CONECT 130 32 CONECT 131 36 CONECT 132 36 CONECT 133 36 CONECT 134 37 CONECT 135 38 CONECT 136 38 CONECT 137 38 CONECT 138 42 CONECT 139 43 CONECT 140 43 CONECT 141 43 CONECT 142 44 CONECT 143 46 CONECT 144 46 CONECT 145 46 CONECT 146 49 CONECT 147 50 CONECT 148 50 CONECT 149 51 CONECT 150 52 CONECT 151 52 CONECT 152 52 CONECT 153 53 CONECT 154 53 CONECT 155 53 CONECT 156 55 CONECT 157 55 CONECT 158 55 CONECT 159 58 CONECT 160 59 CONECT 161 59 CONECT 162 61 CONECT 163 61 CONECT 164 61 CONECT 165 63 CONECT 166 63 CONECT 167 63 CONECT 168 66 CONECT 169 70 CONECT 170 71 CONECT 171 72 CONECT 172 72 CONECT 173 72 CONECT 174 73 CONECT 175 73 CONECT 176 73 CONECT 177 75 CONECT 178 75 CONECT 179 75 CONECT 180 76 CONECT 181 76 CONECT 182 76 CONECT 183 77 CONECT 184 78 CONECT 185 78 CONECT 186 78 CONECT 187 79 CONECT 188 79 CONECT 189 79 CONECT 190 83 CONECT 191 83 CONECT 192 83 CONECT 193 84 CONECT 194 85 CONECT 195 85 CONECT 196 87 CONECT 197 87 CONECT 198 87 CONECT 199 91 CONECT 200 91 CONECT 201 91 MASTER 0 0 0 0 0 0 0 0 201 0 404 0 END SMILES for NP0007726 (Coibamide A)[H]N1C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(OC(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0007726 (Coibamide A)InChI=1S/C65H110N10O16/c1-26-40(10)52-56(77)66-41(11)57(78)70(17)47(31-36(2)3)55(76)67-46(33-44-27-29-45(89-25)30-28-44)58(79)69(16)42(12)64(85)90-43(13)53(62(83)72(19)50(35-88-24)61(82)74(52)21)75(22)59(80)48(32-37(4)5)71(18)60(81)49(34-87-23)73(20)63(84)54(39(8)9)91-65(86)51(38(6)7)68(14)15/h27-30,36-43,46-54H,26,31-35H2,1-25H3,(H,66,77)(H,67,76)/t40-,41-,42-,43+,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1 3D Structure for NP0007726 (Coibamide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C65H110N10O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1287.6490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1286.81013 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S)-1-{[(1S)-1-{[(1S)-1-{[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl](methyl)carbamoyl}-3-methylbutyl](methyl)carbamoyl}-2-methoxyethyl](methyl)carbamoyl}-2-methylpropyl (2S)-2-(dimethylamino)-3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S)-1-{[(1S)-1-{[(1S)-1-{[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl](methyl)carbamoyl}-3-methylbutyl](methyl)carbamoyl}-2-methoxyethyl](methyl)carbamoyl}-2-methylpropyl (2S)-2-(dimethylamino)-3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](COC)N(C)C(=O)[C@H]([C@@H](C)OC(=O)[C@H](C)N(C)C(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC1=O)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](COC)N(C)C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H110N10O16/c1-26-40(10)52-56(77)66-41(11)57(78)70(17)47(31-36(2)3)55(76)67-46(33-44-27-29-45(89-25)30-28-44)58(79)69(16)42(12)64(85)90-43(13)53(62(83)72(19)50(35-88-24)61(82)74(52)21)75(22)59(80)48(32-37(4)5)71(18)60(81)49(34-87-23)73(20)63(84)54(39(8)9)91-65(86)51(38(6)7)68(14)15/h27-30,36-43,46-54H,26,31-35H2,1-25H3,(H,66,77)(H,67,76)/t40-,41-,42-,43+,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LVHKHLZPRPTQJG-BNLDXBMISA-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 | NPA008310 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 27023755 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Coibamide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 24881184 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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