Showing NP-Card for Dictyonamide A (NP0003829)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:58:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003829 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Dictyonamide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Dictyonamide A is found in Unknown-fungus sp. (K063). Based on a literature review very few articles have been published on Dictyonamide A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003829 (Dictyonamide A)
Mrv1652307012117483D
198198 0 0 0 0 999 V2000
-9.1587 2.7697 -2.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8393 3.3713 -2.1113 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7099 2.5012 -1.6728 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5191 3.4991 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8663 1.7451 -0.3595 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6616 0.9480 -0.1105 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4850 0.7059 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1767 1.1921 -1.9088 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3979 -0.1349 -0.2166 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4000 -0.3568 1.2569 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1723 -1.2587 1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3918 0.7495 2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0834 0.1190 -0.8009 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3869 -1.0265 -1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4825 1.3697 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2990 2.3318 -0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1819 1.9131 -1.1592 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2907 3.1648 -2.0016 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0271 2.9843 -3.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9606 4.3088 -1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9017 1.0860 -1.5284 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9971 0.4456 -2.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0721 0.8286 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9646 0.0293 -1.1255 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2543 1.4786 0.5806 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7415 2.8745 0.5338 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0679 3.1815 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 3.6264 1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0700 0.6244 1.4652 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2578 0.0638 2.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3839 0.2695 1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0421 0.5562 0.2912 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1376 -0.4822 2.3605 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2840 -1.1378 1.6876 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0544 -2.4042 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8829 -2.9008 1.1902 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1663 -3.1500 0.4716 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9688 -4.6535 0.5937 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6289 -4.9383 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9218 -5.1660 1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4534 -2.6804 0.8406 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7486 -2.7198 2.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5039 -2.1761 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5203 -1.7826 0.7253 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6018 -2.0389 -1.3877 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6284 -3.0969 -1.9087 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3174 -4.4512 -1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8718 -2.6360 -1.5969 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8209 -0.7974 -2.0154 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7845 -0.4220 -3.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7836 0.1960 -1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6894 1.1865 -2.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9036 0.4100 -0.9832 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0644 1.0043 -1.6760 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3640 0.9071 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5081 0.2890 -0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5307 1.4764 -1.8521 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2152 2.4834 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1480 2.1383 -3.0713 N 0 0 2 0 0 0 0 0 0 0 0 0
11.4477 1.6382 -0.0984 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1169 1.3326 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1875 2.6926 -0.9930 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6441 0.3802 3.4597 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6665 1.1259 4.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7174 -0.2937 4.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0231 0.8938 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8826 -0.2798 -0.8547 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2780 0.9879 0.3775 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6192 2.1341 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2775 -0.0924 0.1858 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3912 0.4472 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7267 1.6445 -0.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1567 -0.0721 -1.5845 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1900 0.7537 -2.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0027 -1.3902 -2.0915 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.9815 -2.3802 -1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8742 -3.5673 -1.8741 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9431 -1.9003 -0.5975 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.9339 -2.6649 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1044 -3.9947 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0701 -4.7332 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.9168 -4.1720 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
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-15.6903 -0.6930 1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
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-14.8026 0.2211 0.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4370 -0.9161 1.3914 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9239 -0.3503 2.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8756 -2.3488 1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4539 2.8481 -3.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1086 1.6826 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9852 3.1696 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4613 3.8691 -3.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9035 4.2402 -1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4191 1.7354 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0538 3.5624 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8740 3.3404 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9176 4.5568 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8483 2.5566 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7272 0.4118 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6258 -1.2211 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2581 -1.0844 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3709 -2.2646 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1700 -1.4157 2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2329 -0.7990 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1953 0.5948 3.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4518 0.7305 2.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4701 1.7347 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0080 -1.9643 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4184 -0.8826 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3852 -1.1597 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7206 3.5428 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6994 2.1320 -3.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6291 3.9113 -3.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 2.9198 -4.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8513 4.2404 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5759 5.2820 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0712 4.2711 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1643 -0.6668 -2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9579 0.7763 -3.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2439 1.5084 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0174 3.4162 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9039 3.1211 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0677 4.3155 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2829 2.7471 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4199 3.7443 2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7352 3.0745 2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0442 4.6402 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3226 -0.3504 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9735 0.8860 3.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6884 -0.7554 3.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4528 -1.2426 2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1655 -0.6126 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0827 -2.9750 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7206 -5.1887 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3388 -4.0970 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8911 -5.1575 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6776 -5.8605 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3697 -6.1590 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8916 -5.4271 2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2606 -4.5377 2.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.3499 -1.8214 2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3877 -3.5971 2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.9928 2.2467 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9510 3.5082 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5419 1.5404 -3.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.2348 1.8831 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5926 2.3122 0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4381 0.7776 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2177 0.8310 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4847 3.2797 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2728 1.1867 2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1251 1.8709 3.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2240 1.7763 5.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9579 0.4797 4.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6072 -0.4670 3.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0333 0.4966 5.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3165 -1.1433 4.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3102 1.9661 1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6511 2.6132 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0525 2.9673 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.0246 0.1615 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
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-17.6780 -4.7767 1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.0907 0.7340 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.2771 -1.2542 3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.7807 0.3072 2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.3392 -3.0532 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
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90196 1 0 0 0 0
90197 1 0 0 0 0
90198 1 0 0 0 0
M END
3D MOL for NP0003829 (Dictyonamide A)
RDKit 3D
198198 0 0 0 0 0 0 0 0999 V2000
-9.1587 2.7697 -2.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8393 3.3713 -2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7099 2.5012 -1.6728 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0003829 (Dictyonamide A)
Mrv1652307012117483D
198198 0 0 0 0 999 V2000
-9.1587 2.7697 -2.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2990 2.3318 -0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.7845 -0.4220 -3.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7836 0.1960 -1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6894 1.1865 -2.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9036 0.4100 -0.9832 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0644 1.0043 -1.6760 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3640 0.9071 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5081 0.2890 -0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5307 1.4764 -1.8521 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2152 2.4834 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1480 2.1383 -3.0713 N 0 0 2 0 0 0 0 0 0 0 0 0
11.4477 1.6382 -0.0984 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1169 1.3326 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1875 2.6926 -0.9930 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6441 0.3802 3.4597 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6665 1.1259 4.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7174 -0.2937 4.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0231 0.8938 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8826 -0.2798 -0.8547 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2780 0.9879 0.3775 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6192 2.1341 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2775 -0.0924 0.1858 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3912 0.4472 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7267 1.6445 -0.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1567 -0.0721 -1.5845 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1900 0.7537 -2.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0027 -1.3902 -2.0915 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.9815 -2.3802 -1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8742 -3.5673 -1.8741 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9431 -1.9003 -0.5975 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.9339 -2.6649 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1044 -3.9947 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0701 -4.7332 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.9168 -4.1720 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7891 -2.8556 1.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7797 -2.0597 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6903 -0.6930 1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5265 -0.2411 2.2367 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.8026 0.2211 0.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4370 -0.9161 1.3914 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9239 -0.3503 2.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8756 -2.3488 1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4539 2.8481 -3.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1086 1.6826 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9852 3.1696 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4613 3.8691 -3.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9035 4.2402 -1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4191 1.7354 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0538 3.5624 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8740 3.3404 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9176 4.5568 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8483 2.5566 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7272 0.4118 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6258 -1.2211 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2581 -1.0844 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3709 -2.2646 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1700 -1.4157 2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2329 -0.7990 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1953 0.5948 3.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4518 0.7305 2.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4701 1.7347 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0080 -1.9643 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4184 -0.8826 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3852 -1.1597 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1478 2.3554 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 3.5428 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6994 2.1320 -3.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6291 3.9113 -3.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 2.9198 -4.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8513 4.2404 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5759 5.2820 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0712 4.2711 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1643 -0.6668 -2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1826 0.6979 -3.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9579 0.7763 -3.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2439 1.5084 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0174 3.4162 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9039 3.1211 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0677 4.3155 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2829 2.7471 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4199 3.7443 2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7352 3.0745 2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0442 4.6402 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3226 -0.3504 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9735 0.8860 3.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6884 -0.7554 3.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4528 -1.2426 2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1655 -0.6126 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0827 -2.9750 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7206 -5.1887 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3388 -4.0970 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8911 -5.1575 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6776 -5.8605 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3697 -6.1590 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8916 -5.4271 2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2606 -4.5377 2.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8307 -2.8164 2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3499 -1.8214 2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3877 -3.5971 2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6392 -2.4983 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4307 -3.1723 -2.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1532 -5.1597 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1429 -4.2799 -0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3789 -4.8833 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3477 -3.1024 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1758 0.3412 -2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1829 -1.3219 -3.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3188 -0.1569 -4.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2082 -0.3124 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8635 1.4992 -2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2676 0.6872 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3216 2.3853 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9928 2.2467 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9510 3.5082 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5419 1.5404 -3.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0302 2.4188 -3.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2348 1.8831 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5926 2.3122 0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4381 0.7776 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2177 0.8310 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4847 3.2797 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2728 1.1867 2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1251 1.8709 3.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2240 1.7763 5.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9579 0.4797 4.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6072 -0.4670 3.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0333 0.4966 5.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3165 -1.1433 4.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3102 1.9661 1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6511 2.6132 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0525 2.9673 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7387 -0.7986 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6885 1.4240 -2.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5677 1.4283 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0246 0.1615 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2325 -1.3849 -3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9679 -1.7945 -2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8691 -0.8469 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4685 -4.5188 -0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1585 -5.7992 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6780 -4.7767 1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.4369 -2.3974 2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0907 0.7340 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2888 -1.1233 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2771 -1.2542 3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1053 0.0422 3.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7807 0.3072 2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4411 -2.6207 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3392 -3.0532 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9458 -2.5224 1.1376 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 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
9 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
17 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
23 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
25 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
37 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
45 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
53 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
33 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
5 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
70 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
84 79 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
2 94 1 0 0 0 0
2 95 1 0 0 0 0
3 96 1 6 0 0 0
4 97 1 0 0 0 0
4 98 1 0 0 0 0
4 99 1 0 0 0 0
5100 1 1 0 0 0
6101 1 0 0 0 0
9102 1 6 0 0 0
10103 1 6 0 0 0
11104 1 0 0 0 0
11105 1 0 0 0 0
11106 1 0 0 0 0
12107 1 0 0 0 0
12108 1 0 0 0 0
12109 1 0 0 0 0
14110 1 0 0 0 0
14111 1 0 0 0 0
14112 1 0 0 0 0
17113 1 1 0 0 0
18114 1 6 0 0 0
19115 1 0 0 0 0
19116 1 0 0 0 0
19117 1 0 0 0 0
20118 1 0 0 0 0
20119 1 0 0 0 0
20120 1 0 0 0 0
22121 1 0 0 0 0
22122 1 0 0 0 0
22123 1 0 0 0 0
25124 1 1 0 0 0
26125 1 6 0 0 0
27126 1 0 0 0 0
27127 1 0 0 0 0
27128 1 0 0 0 0
28129 1 0 0 0 0
28130 1 0 0 0 0
28131 1 0 0 0 0
30132 1 0 0 0 0
30133 1 0 0 0 0
30134 1 0 0 0 0
33135 1 1 0 0 0
34136 1 0 0 0 0
37137 1 6 0 0 0
38138 1 6 0 0 0
39139 1 0 0 0 0
39140 1 0 0 0 0
39141 1 0 0 0 0
40142 1 0 0 0 0
40143 1 0 0 0 0
40144 1 0 0 0 0
42145 1 0 0 0 0
42146 1 0 0 0 0
42147 1 0 0 0 0
45148 1 6 0 0 0
46149 1 6 0 0 0
47150 1 0 0 0 0
47151 1 0 0 0 0
47152 1 0 0 0 0
48153 1 0 0 0 0
50154 1 0 0 0 0
50155 1 0 0 0 0
50156 1 0 0 0 0
53157 1 1 0 0 0
54158 1 0 0 0 0
57159 1 6 0 0 0
58160 1 0 0 0 0
58161 1 0 0 0 0
58162 1 0 0 0 0
59163 1 0 0 0 0
59164 1 0 0 0 0
60165 1 1 0 0 0
61166 1 0 0 0 0
61167 1 0 0 0 0
61168 1 0 0 0 0
62169 1 0 0 0 0
63170 1 6 0 0 0
64171 1 0 0 0 0
64172 1 0 0 0 0
64173 1 0 0 0 0
65174 1 0 0 0 0
65175 1 0 0 0 0
65176 1 0 0 0 0
69177 1 0 0 0 0
69178 1 0 0 0 0
69179 1 0 0 0 0
70180 1 6 0 0 0
74181 1 0 0 0 0
74182 1 0 0 0 0
74183 1 0 0 0 0
75184 1 0 0 0 0
75185 1 0 0 0 0
78186 1 0 0 0 0
80187 1 0 0 0 0
81188 1 0 0 0 0
82189 1 0 0 0 0
83190 1 0 0 0 0
87191 1 0 0 0 0
88192 1 1 0 0 0
89193 1 0 0 0 0
89194 1 0 0 0 0
89195 1 0 0 0 0
90196 1 0 0 0 0
90197 1 0 0 0 0
90198 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003829
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C1=C([H])C([H])=C([H])C([H])=C1N([H])C(=O)C([H])([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])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])(C([H])([H])[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])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C63H108N12O15/c1-25-37(14)45(57(83)72(21)49(34(8)9)59(85)69(18)30-43(78)65-42-29-27-26-28-41(42)63(89)90)67-55(81)48(33(6)7)70(19)60(86)51(36(12)13)74(23)61(87)50(35(10)11)73(22)56(82)44(31(2)3)66-54(80)47(32(4)5)71(20)62(88)52(40(17)77)75(24)58(84)46(39(16)76)68-53(79)38(15)64/h26-29,31-40,44-52,76-77H,25,30,64H2,1-24H3,(H,65,78)(H,66,80)(H,67,81)(H,68,79)(H,89,90)/t37-,38+,39+,40+,44+,45+,46+,47+,48+,49+,50+,51+,52+/m1/s1
> <INCHI_KEY>
OFMFFQPVZOXNDZ-ZJXXRDISSA-N
> <FORMULA>
C63H108N12O15
> <MOLECULAR_WEIGHT>
1273.626
> <EXACT_MASS>
1272.805710826
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
198
> <JCHEM_AVERAGE_POLARIZABILITY>
139.92674345723893
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-aminopropanamido]-3-hydroxy-N-methylbutanamido]-3-hydroxy-N-methylbutanamido]-3-methylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-3-methylbutanamido]-N,3-dimethylpentanamido]-N,3-dimethylbutanamido]acetamido}benzoic acid
> <ALOGPS_LOGP>
1.91
> <JCHEM_LOGP>
-0.07357380280858704
> <ALOGPS_LOGS>
-4.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.832325921910584
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5575678514149827
> <JCHEM_PKA_STRONGEST_BASIC>
8.087575398094577
> <JCHEM_POLAR_SURFACE_AREA>
362.34999999999997
> <JCHEM_REFRACTIVITY>
338.2830000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.30e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-aminopropanamido]-3-hydroxy-N-methylbutanamido]-3-hydroxy-N-methylbutanamido]-3-methylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-3-methylbutanamido]-N,3-dimethylpentanamido]-N,3-dimethylbutanamido]acetamido}benzoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003829 (Dictyonamide A)
RDKit 3D
198198 0 0 0 0 0 0 0 0999 V2000
-9.1587 2.7697 -2.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8393 3.3713 -2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7099 2.5012 -1.6728 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5191 3.4991 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8663 1.7451 -0.3595 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6616 0.9480 -0.1105 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4850 0.7059 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3979 -0.1349 -0.2166 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003829 (Dictyonamide 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 -9.159 2.770 -2.359 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.839 3.371 -2.111 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.710 2.501 -1.673 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.519 3.499 -1.574 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.866 1.745 -0.360 0.00 0.00 C+0 HETATM 6 N UNK 0 -5.662 0.948 -0.111 0.00 0.00 N+0 HETATM 7 C UNK 0 -4.485 0.706 -0.753 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.177 1.192 -1.909 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.398 -0.135 -0.217 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.400 -0.357 1.257 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.172 -1.259 1.533 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.392 0.750 2.212 0.00 0.00 C+0 HETATM 13 N UNK 0 -2.083 0.119 -0.801 0.00 0.00 N+0 HETATM 14 C UNK 0 -1.387 -1.026 -1.402 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.482 1.370 -0.802 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.299 2.332 -0.358 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.182 1.913 -1.159 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.291 3.165 -2.002 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.027 2.984 -3.305 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.961 4.309 -1.273 0.00 0.00 C+0 HETATM 21 N UNK 0 0.902 1.086 -1.528 0.00 0.00 N+0 HETATM 22 C UNK 0 0.997 0.446 -2.864 0.00 0.00 C+0 HETATM 23 C UNK 0 2.072 0.829 -0.723 0.00 0.00 C+0 HETATM 24 O UNK 0 2.965 0.029 -1.125 0.00 0.00 O+0 HETATM 25 C UNK 0 2.254 1.479 0.581 0.00 0.00 C+0 HETATM 26 C UNK 0 2.741 2.874 0.534 0.00 0.00 C+0 HETATM 27 C UNK 0 4.068 3.182 -0.036 0.00 0.00 C+0 HETATM 28 C UNK 0 2.501 3.626 1.848 0.00 0.00 C+0 HETATM 29 N UNK 0 3.070 0.624 1.465 0.00 0.00 N+0 HETATM 30 C UNK 0 2.258 0.064 2.563 0.00 0.00 C+0 HETATM 31 C UNK 0 4.384 0.270 1.319 0.00 0.00 C+0 HETATM 32 O UNK 0 5.042 0.556 0.291 0.00 0.00 O+0 HETATM 33 C UNK 0 5.138 -0.482 2.361 0.00 0.00 C+0 HETATM 34 N UNK 0 6.284 -1.138 1.688 0.00 0.00 N+0 HETATM 35 C UNK 0 6.054 -2.404 1.126 0.00 0.00 C+0 HETATM 36 O UNK 0 4.883 -2.901 1.190 0.00 0.00 O+0 HETATM 37 C UNK 0 7.166 -3.150 0.472 0.00 0.00 C+0 HETATM 38 C UNK 0 6.969 -4.654 0.594 0.00 0.00 C+0 HETATM 39 C UNK 0 5.629 -4.938 -0.099 0.00 0.00 C+0 HETATM 40 C UNK 0 6.922 -5.166 1.992 0.00 0.00 C+0 HETATM 41 N UNK 0 8.453 -2.680 0.841 0.00 0.00 N+0 HETATM 42 C UNK 0 8.749 -2.720 2.302 0.00 0.00 C+0 HETATM 43 C UNK 0 9.504 -2.176 0.054 0.00 0.00 C+0 HETATM 44 O UNK 0 10.520 -1.783 0.725 0.00 0.00 O+0 HETATM 45 C UNK 0 9.602 -2.039 -1.388 0.00 0.00 C+0 HETATM 46 C UNK 0 10.628 -3.097 -1.909 0.00 0.00 C+0 HETATM 47 C UNK 0 10.317 -4.451 -1.326 0.00 0.00 C+0 HETATM 48 O UNK 0 11.872 -2.636 -1.597 0.00 0.00 O+0 HETATM 49 N UNK 0 9.821 -0.797 -2.015 0.00 0.00 N+0 HETATM 50 C UNK 0 8.784 -0.422 -3.082 0.00 0.00 C+0 HETATM 51 C UNK 0 10.784 0.196 -1.884 0.00 0.00 C+0 HETATM 52 O UNK 0 10.689 1.187 -2.755 0.00 0.00 O+0 HETATM 53 C UNK 0 11.904 0.410 -0.983 0.00 0.00 C+0 HETATM 54 N UNK 0 13.064 1.004 -1.676 0.00 0.00 N+0 HETATM 55 C UNK 0 14.364 0.907 -1.177 0.00 0.00 C+0 HETATM 56 O UNK 0 14.508 0.289 -0.081 0.00 0.00 O+0 HETATM 57 C UNK 0 15.531 1.476 -1.852 0.00 0.00 C+0 HETATM 58 C UNK 0 16.215 2.483 -0.949 0.00 0.00 C+0 HETATM 59 N UNK 0 15.148 2.138 -3.071 0.00 0.00 N+0 HETATM 60 C UNK 0 11.448 1.638 -0.098 0.00 0.00 C+0 HETATM 61 C UNK 0 10.117 1.333 0.538 0.00 0.00 C+0 HETATM 62 O UNK 0 11.188 2.693 -0.993 0.00 0.00 O+0 HETATM 63 C UNK 0 5.644 0.380 3.460 0.00 0.00 C+0 HETATM 64 C UNK 0 4.667 1.126 4.286 0.00 0.00 C+0 HETATM 65 C UNK 0 6.717 -0.294 4.316 0.00 0.00 C+0 HETATM 66 C UNK 0 -8.023 0.894 -0.240 0.00 0.00 C+0 HETATM 67 O UNK 0 -7.883 -0.280 -0.855 0.00 0.00 O+0 HETATM 68 N UNK 0 -9.278 0.988 0.378 0.00 0.00 N+0 HETATM 69 C UNK 0 -9.619 2.134 1.170 0.00 0.00 C+0 HETATM 70 C UNK 0 -10.277 -0.092 0.186 0.00 0.00 C+0 HETATM 71 C UNK 0 -11.391 0.447 -0.542 0.00 0.00 C+0 HETATM 72 O UNK 0 -11.727 1.645 -0.153 0.00 0.00 O+0 HETATM 73 N UNK 0 -12.157 -0.072 -1.585 0.00 0.00 N+0 HETATM 74 C UNK 0 -13.190 0.754 -2.174 0.00 0.00 C+0 HETATM 75 C UNK 0 -12.003 -1.390 -2.091 0.00 0.00 C+0 HETATM 76 C UNK 0 -12.982 -2.380 -1.506 0.00 0.00 C+0 HETATM 77 O UNK 0 -12.874 -3.567 -1.874 0.00 0.00 O+0 HETATM 78 N UNK 0 -13.943 -1.900 -0.598 0.00 0.00 N+0 HETATM 79 C UNK 0 -14.934 -2.665 0.034 0.00 0.00 C+0 HETATM 80 C UNK 0 -15.104 -3.995 -0.258 0.00 0.00 C+0 HETATM 81 C UNK 0 -16.070 -4.733 0.340 0.00 0.00 C+0 HETATM 82 C UNK 0 -16.917 -4.172 1.265 0.00 0.00 C+0 HETATM 83 C UNK 0 -16.789 -2.856 1.586 0.00 0.00 C+0 HETATM 84 C UNK 0 -15.780 -2.060 0.969 0.00 0.00 C+0 HETATM 85 C UNK 0 -15.690 -0.693 1.360 0.00 0.00 C+0 HETATM 86 O UNK 0 -16.526 -0.241 2.237 0.00 0.00 O+0 HETATM 87 O UNK 0 -14.803 0.221 0.904 0.00 0.00 O+0 HETATM 88 C UNK 0 -10.437 -0.916 1.391 0.00 0.00 C+0 HETATM 89 C UNK 0 -10.924 -0.350 2.660 0.00 0.00 C+0 HETATM 90 C UNK 0 -10.876 -2.349 1.147 0.00 0.00 C+0 HETATM 91 H UNK 0 -9.454 2.848 -3.458 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.109 1.683 -2.208 0.00 0.00 H+0 HETATM 93 H UNK 0 -9.985 3.170 -1.738 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.461 3.869 -3.086 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.904 4.240 -1.404 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.419 1.735 -2.443 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.054 3.562 -2.585 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.874 3.340 -0.725 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.918 4.557 -1.437 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.848 2.557 0.390 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.727 0.412 0.868 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.626 -1.221 -0.592 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.258 -1.084 1.478 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.371 -2.265 1.099 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.170 -1.416 2.649 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.233 -0.799 1.244 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.195 0.595 3.004 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.452 0.731 2.877 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.470 1.735 1.797 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.008 -1.964 -1.238 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.418 -0.883 -2.483 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.385 -1.160 -1.012 0.00 0.00 H+0 HETATM 113 H UNK 0 0.148 2.355 -0.121 0.00 0.00 H+0 HETATM 114 H UNK 0 0.721 3.543 -2.287 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.699 2.132 -3.251 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.629 3.911 -3.565 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.314 2.920 -4.171 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.851 4.240 -0.185 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.576 5.282 -1.689 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.071 4.271 -1.523 0.00 0.00 H+0 HETATM 121 H UNK 0 1.164 -0.667 -2.727 0.00 0.00 H+0 HETATM 122 H UNK 0 0.183 0.698 -3.523 0.00 0.00 H+0 HETATM 123 H UNK 0 1.958 0.776 -3.335 0.00 0.00 H+0 HETATM 124 H UNK 0 1.244 1.508 1.075 0.00 0.00 H+0 HETATM 125 H UNK 0 2.017 3.416 -0.181 0.00 0.00 H+0 HETATM 126 H UNK 0 4.904 3.121 0.721 0.00 0.00 H+0 HETATM 127 H UNK 0 4.068 4.316 -0.248 0.00 0.00 H+0 HETATM 128 H UNK 0 4.283 2.747 -1.005 0.00 0.00 H+0 HETATM 129 H UNK 0 3.420 3.744 2.413 0.00 0.00 H+0 HETATM 130 H UNK 0 1.735 3.075 2.406 0.00 0.00 H+0 HETATM 131 H UNK 0 2.044 4.640 1.657 0.00 0.00 H+0 HETATM 132 H UNK 0 1.323 -0.350 2.072 0.00 0.00 H+0 HETATM 133 H UNK 0 1.974 0.886 3.246 0.00 0.00 H+0 HETATM 134 H UNK 0 2.688 -0.755 3.098 0.00 0.00 H+0 HETATM 135 H UNK 0 4.453 -1.243 2.731 0.00 0.00 H+0 HETATM 136 H UNK 0 7.165 -0.613 1.677 0.00 0.00 H+0 HETATM 137 H UNK 0 7.083 -2.975 -0.640 0.00 0.00 H+0 HETATM 138 H UNK 0 7.721 -5.189 -0.008 0.00 0.00 H+0 HETATM 139 H UNK 0 5.339 -4.097 -0.764 0.00 0.00 H+0 HETATM 140 H UNK 0 4.891 -5.157 0.680 0.00 0.00 H+0 HETATM 141 H UNK 0 5.678 -5.861 -0.726 0.00 0.00 H+0 HETATM 142 H UNK 0 6.370 -6.159 1.922 0.00 0.00 H+0 HETATM 143 H UNK 0 7.892 -5.427 2.434 0.00 0.00 H+0 HETATM 144 H UNK 0 6.261 -4.538 2.587 0.00 0.00 H+0 HETATM 145 H UNK 0 7.831 -2.816 2.893 0.00 0.00 H+0 HETATM 146 H UNK 0 9.350 -1.821 2.562 0.00 0.00 H+0 HETATM 147 H UNK 0 9.388 -3.597 2.517 0.00 0.00 H+0 HETATM 148 H UNK 0 8.639 -2.498 -1.811 0.00 0.00 H+0 HETATM 149 H UNK 0 10.431 -3.172 -2.998 0.00 0.00 H+0 HETATM 150 H UNK 0 11.153 -5.160 -1.496 0.00 0.00 H+0 HETATM 151 H UNK 0 10.143 -4.280 -0.224 0.00 0.00 H+0 HETATM 152 H UNK 0 9.379 -4.883 -1.725 0.00 0.00 H+0 HETATM 153 H UNK 0 12.348 -3.102 -0.868 0.00 0.00 H+0 HETATM 154 H UNK 0 8.176 0.341 -2.606 0.00 0.00 H+0 HETATM 155 H UNK 0 8.183 -1.322 -3.267 0.00 0.00 H+0 HETATM 156 H UNK 0 9.319 -0.157 -4.000 0.00 0.00 H+0 HETATM 157 H UNK 0 12.208 -0.312 -0.266 0.00 0.00 H+0 HETATM 158 H UNK 0 12.864 1.499 -2.557 0.00 0.00 H+0 HETATM 159 H UNK 0 16.268 0.687 -2.099 0.00 0.00 H+0 HETATM 160 H UNK 0 17.322 2.385 -1.045 0.00 0.00 H+0 HETATM 161 H UNK 0 15.993 2.247 0.114 0.00 0.00 H+0 HETATM 162 H UNK 0 15.951 3.508 -1.199 0.00 0.00 H+0 HETATM 163 H UNK 0 14.542 1.540 -3.678 0.00 0.00 H+0 HETATM 164 H UNK 0 16.030 2.419 -3.586 0.00 0.00 H+0 HETATM 165 H UNK 0 12.235 1.883 0.599 0.00 0.00 H+0 HETATM 166 H UNK 0 9.593 2.312 0.734 0.00 0.00 H+0 HETATM 167 H UNK 0 9.438 0.778 -0.110 0.00 0.00 H+0 HETATM 168 H UNK 0 10.218 0.831 1.521 0.00 0.00 H+0 HETATM 169 H UNK 0 10.485 3.280 -0.627 0.00 0.00 H+0 HETATM 170 H UNK 0 6.273 1.187 2.906 0.00 0.00 H+0 HETATM 171 H UNK 0 4.125 1.871 3.676 0.00 0.00 H+0 HETATM 172 H UNK 0 5.224 1.776 5.036 0.00 0.00 H+0 HETATM 173 H UNK 0 3.958 0.480 4.796 0.00 0.00 H+0 HETATM 174 H UNK 0 7.607 -0.467 3.697 0.00 0.00 H+0 HETATM 175 H UNK 0 7.033 0.497 5.060 0.00 0.00 H+0 HETATM 176 H UNK 0 6.316 -1.143 4.858 0.00 0.00 H+0 HETATM 177 H UNK 0 -10.310 1.966 1.999 0.00 0.00 H+0 HETATM 178 H UNK 0 -8.651 2.613 1.566 0.00 0.00 H+0 HETATM 179 H UNK 0 -10.053 2.967 0.581 0.00 0.00 H+0 HETATM 180 H UNK 0 -9.739 -0.799 -0.550 0.00 0.00 H+0 HETATM 181 H UNK 0 -12.688 1.424 -2.920 0.00 0.00 H+0 HETATM 182 H UNK 0 -13.568 1.428 -1.387 0.00 0.00 H+0 HETATM 183 H UNK 0 -14.025 0.162 -2.615 0.00 0.00 H+0 HETATM 184 H UNK 0 -12.232 -1.385 -3.195 0.00 0.00 H+0 HETATM 185 H UNK 0 -10.968 -1.795 -2.043 0.00 0.00 H+0 HETATM 186 H UNK 0 -13.869 -0.847 -0.436 0.00 0.00 H+0 HETATM 187 H UNK 0 -14.469 -4.519 -0.995 0.00 0.00 H+0 HETATM 188 H UNK 0 -16.159 -5.799 0.085 0.00 0.00 H+0 HETATM 189 H UNK 0 -17.678 -4.777 1.739 0.00 0.00 H+0 HETATM 190 H UNK 0 -17.437 -2.397 2.315 0.00 0.00 H+0 HETATM 191 H UNK 0 -14.091 0.734 1.358 0.00 0.00 H+0 HETATM 192 H UNK 0 -9.289 -1.123 1.662 0.00 0.00 H+0 HETATM 193 H UNK 0 -11.277 -1.254 3.278 0.00 0.00 H+0 HETATM 194 H UNK 0 -10.105 0.042 3.346 0.00 0.00 H+0 HETATM 195 H UNK 0 -11.781 0.307 2.659 0.00 0.00 H+0 HETATM 196 H UNK 0 -10.441 -2.621 0.135 0.00 0.00 H+0 HETATM 197 H UNK 0 -10.339 -3.053 1.849 0.00 0.00 H+0 HETATM 198 H UNK 0 -11.946 -2.522 1.138 0.00 0.00 H+0 CONECT 1 2 91 92 93 CONECT 2 1 3 94 95 CONECT 3 2 4 5 96 CONECT 4 3 97 98 99 CONECT 5 3 6 66 100 CONECT 6 5 7 101 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 102 CONECT 10 9 11 12 103 CONECT 11 10 104 105 106 CONECT 12 10 107 108 109 CONECT 13 9 14 15 CONECT 14 13 110 111 112 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 18 21 113 CONECT 18 17 19 20 114 CONECT 19 18 115 116 117 CONECT 20 18 118 119 120 CONECT 21 17 22 23 CONECT 22 21 121 122 123 CONECT 23 21 24 25 CONECT 24 23 CONECT 25 23 26 29 124 CONECT 26 25 27 28 125 CONECT 27 26 126 127 128 CONECT 28 26 129 130 131 CONECT 29 25 30 31 CONECT 30 29 132 133 134 CONECT 31 29 32 33 CONECT 32 31 CONECT 33 31 34 63 135 CONECT 34 33 35 136 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 41 137 CONECT 38 37 39 40 138 CONECT 39 38 139 140 141 CONECT 40 38 142 143 144 CONECT 41 37 42 43 CONECT 42 41 145 146 147 CONECT 43 41 44 45 CONECT 44 43 CONECT 45 43 46 49 148 CONECT 46 45 47 48 149 CONECT 47 46 150 151 152 CONECT 48 46 153 CONECT 49 45 50 51 CONECT 50 49 154 155 156 CONECT 51 49 52 53 CONECT 52 51 CONECT 53 51 54 60 157 CONECT 54 53 55 158 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 59 159 CONECT 58 57 160 161 162 CONECT 59 57 163 164 CONECT 60 53 61 62 165 CONECT 61 60 166 167 168 CONECT 62 60 169 CONECT 63 33 64 65 170 CONECT 64 63 171 172 173 CONECT 65 63 174 175 176 CONECT 66 5 67 68 CONECT 67 66 CONECT 68 66 69 70 CONECT 69 68 177 178 179 CONECT 70 68 71 88 180 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 75 CONECT 74 73 181 182 183 CONECT 75 73 76 184 185 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 186 CONECT 79 78 80 84 CONECT 80 79 81 187 CONECT 81 80 82 188 CONECT 82 81 83 189 CONECT 83 82 84 190 CONECT 84 83 85 79 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 191 CONECT 88 70 89 90 192 CONECT 89 88 193 194 195 CONECT 90 88 196 197 198 CONECT 91 1 CONECT 92 1 CONECT 93 1 CONECT 94 2 CONECT 95 2 CONECT 96 3 CONECT 97 4 CONECT 98 4 CONECT 99 4 CONECT 100 5 CONECT 101 6 CONECT 102 9 CONECT 103 10 CONECT 104 11 CONECT 105 11 CONECT 106 11 CONECT 107 12 CONECT 108 12 CONECT 109 12 CONECT 110 14 CONECT 111 14 CONECT 112 14 CONECT 113 17 CONECT 114 18 CONECT 115 19 CONECT 116 19 CONECT 117 19 CONECT 118 20 CONECT 119 20 CONECT 120 20 CONECT 121 22 CONECT 122 22 CONECT 123 22 CONECT 124 25 CONECT 125 26 CONECT 126 27 CONECT 127 27 CONECT 128 27 CONECT 129 28 CONECT 130 28 CONECT 131 28 CONECT 132 30 CONECT 133 30 CONECT 134 30 CONECT 135 33 CONECT 136 34 CONECT 137 37 CONECT 138 38 CONECT 139 39 CONECT 140 39 CONECT 141 39 CONECT 142 40 CONECT 143 40 CONECT 144 40 CONECT 145 42 CONECT 146 42 CONECT 147 42 CONECT 148 45 CONECT 149 46 CONECT 150 47 CONECT 151 47 CONECT 152 47 CONECT 153 48 CONECT 154 50 CONECT 155 50 CONECT 156 50 CONECT 157 53 CONECT 158 54 CONECT 159 57 CONECT 160 58 CONECT 161 58 CONECT 162 58 CONECT 163 59 CONECT 164 59 CONECT 165 60 CONECT 166 61 CONECT 167 61 CONECT 168 61 CONECT 169 62 CONECT 170 63 CONECT 171 64 CONECT 172 64 CONECT 173 64 CONECT 174 65 CONECT 175 65 CONECT 176 65 CONECT 177 69 CONECT 178 69 CONECT 179 69 CONECT 180 70 CONECT 181 74 CONECT 182 74 CONECT 183 74 CONECT 184 75 CONECT 185 75 CONECT 186 78 CONECT 187 80 CONECT 188 81 CONECT 189 82 CONECT 190 83 CONECT 191 87 CONECT 192 88 CONECT 193 89 CONECT 194 89 CONECT 195 89 CONECT 196 90 CONECT 197 90 CONECT 198 90 MASTER 0 0 0 0 0 0 0 0 198 0 396 0 END SMILES for NP0003829 (Dictyonamide A)[H]OC(=O)C1=C([H])C([H])=C([H])C([H])=C1N([H])C(=O)C([H])([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])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])(C([H])([H])[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])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003829 (Dictyonamide A)InChI=1S/C63H108N12O15/c1-25-37(14)45(57(83)72(21)49(34(8)9)59(85)69(18)30-43(78)65-42-29-27-26-28-41(42)63(89)90)67-55(81)48(33(6)7)70(19)60(86)51(36(12)13)74(23)61(87)50(35(10)11)73(22)56(82)44(31(2)3)66-54(80)47(32(4)5)71(20)62(88)52(40(17)77)75(24)58(84)46(39(16)76)68-53(79)38(15)64/h26-29,31-40,44-52,76-77H,25,30,64H2,1-24H3,(H,65,78)(H,66,80)(H,67,81)(H,68,79)(H,89,90)/t37-,38+,39+,40+,44+,45+,46+,47+,48+,49+,50+,51+,52+/m1/s1 3D Structure for NP0003829 (Dictyonamide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C63H108N12O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1273.6260 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1272.80571 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-aminopropanamido]-3-hydroxy-N-methylbutanamido]-3-hydroxy-N-methylbutanamido]-3-methylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-3-methylbutanamido]-N,3-dimethylpentanamido]-N,3-dimethylbutanamido]acetamido}benzoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-aminopropanamido]-3-hydroxy-N-methylbutanamido]-3-hydroxy-N-methylbutanamido]-3-methylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-3-methylbutanamido]-N,3-dimethylpentanamido]-N,3-dimethylbutanamido]acetamido}benzoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@H](C)O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)N)[C@H](C)O)C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)CC(=O)NC1=CC=CC=C1C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H108N12O15/c1-25-37(14)45(57(83)72(21)49(34(8)9)59(85)69(18)30-43(78)65-42-29-27-26-28-41(42)63(89)90)67-55(81)48(33(6)7)70(19)60(86)51(36(12)13)74(23)61(87)50(35(10)11)73(22)56(82)44(31(2)3)66-54(80)47(32(4)5)71(20)62(88)52(40(17)77)75(24)58(84)46(39(16)76)68-53(79)38(15)64/h26-29,31-40,44-52,76-77H,25,30,64H2,1-24H3,(H,65,78)(H,66,80)(H,67,81)(H,68,79)(H,89,90)/t37?,38-,39-,40-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OFMFFQPVZOXNDZ-ZJXXRDISSA-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 | NPA019638 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436217 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588562 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
