Showing NP-Card for Trikoramide A (NP0020870)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:12:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:34:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020870 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trikoramide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trikoramide A is found in Symploca hydnoides. It was first documented in 2019 (PMID: 31763840). Based on a literature review very few articles have been published on Trikoramide A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0020870 (Trikoramide A)
Mrv1652307042107543D
186194 0 0 0 0 999 V2000
9.2190 -0.6994 -1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2944 0.4749 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3620 1.5069 -2.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4176 0.5821 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3202 -0.4129 0.8623 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9682 -1.1140 0.9320 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8300 -0.1865 1.1659 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8564 -0.4427 0.0124 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1328 0.6067 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7599 0.2784 -2.0523 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7566 1.9533 -0.8507 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5696 2.4528 -0.1784 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8011 2.7026 1.2933 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8737 3.6783 1.6185 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6560 5.0653 1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9862 3.7630 3.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0170 3.6142 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8534 4.2210 -1.6713 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7171 4.1175 -0.8660 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5372 3.4375 -1.0482 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5805 2.4852 -2.2223 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3134 3.2304 -3.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3366 3.9214 -4.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1260 4.6046 -5.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1200 4.6401 -5.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1434 3.9659 -5.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9178 3.2865 -4.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9588 2.7767 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8410 1.4953 0.1811 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4562 3.3153 1.3901 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9927 3.1443 2.8016 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8631 4.5989 3.1857 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8663 5.3500 2.3254 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5772 4.1881 1.6153 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3681 4.6208 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0617 5.7637 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4434 3.9671 -0.1349 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3708 3.0367 0.4727 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7286 3.6802 0.5533 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8366 4.9198 1.3595 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4546 4.7540 2.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1588 6.1366 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4616 1.8077 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6224 1.7418 -1.3516 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3420 0.7291 -0.2337 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2217 0.1632 -1.2770 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0383 -0.8907 -0.6255 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5435 -1.0880 0.7564 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5149 -0.0055 0.9925 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3172 -0.4893 1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7348 0.4021 2.4106 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6817 -1.7284 1.6798 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9882 -2.4566 0.6248 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2203 -1.8884 -0.7302 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5413 -2.6300 -1.8544 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8213 -1.9057 -3.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0811 -4.0497 -1.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5087 -2.2686 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9491 -1.3436 0.2756 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7328 -2.9922 1.8091 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0444 -2.6430 3.0842 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6963 -3.7176 3.9602 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0269 -4.8820 3.0062 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3534 -4.3925 1.7377 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6852 -5.0991 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7357 -5.7683 0.4418 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8321 -5.0625 -0.6149 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6475 -5.0697 -0.4949 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9443 -6.5333 -0.1864 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4733 -7.4467 -1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3933 -6.7888 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1559 -4.6673 -1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4768 -5.6533 -2.5882 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3403 -3.4126 -2.3848 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7244 -2.7179 -3.5510 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2979 -1.4356 -2.8781 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2033 -1.2999 -1.6313 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2421 -2.3343 -1.9746 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2540 -2.6570 -1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3552 -3.8432 -0.6040 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1905 -1.7439 -0.4929 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6680 -1.8712 -0.3112 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9773 -3.2517 0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0425 -3.4102 1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1060 -4.5526 2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1635 -4.4611 3.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1557 -3.1848 4.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0932 -2.0740 3.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0366 -2.1643 2.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8524 -0.7591 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6053 -1.6166 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8620 -0.6362 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3927 1.6217 -2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7323 1.2030 -3.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0088 2.4609 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7580 1.4374 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4068 0.1365 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1460 -1.1457 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2202 0.8512 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3472 -0.3324 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8553 -0.3671 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 2.6985 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8535 1.5855 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8268 3.1784 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8524 1.7652 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8768 3.3558 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6142 5.2871 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3475 5.3516 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8953 5.8276 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0090 4.1394 3.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7401 2.8007 3.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2808 4.5575 3.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6096 5.1701 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3617 4.1792 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5704 1.9959 -2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1784 1.6880 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3183 3.8889 -3.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9345 5.1256 -5.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2710 5.1844 -6.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1425 3.9767 -5.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7622 2.7735 -3.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0935 2.5744 2.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8352 2.6473 3.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0957 4.7411 4.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1550 4.9850 3.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3532 5.9617 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5701 5.8751 2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1793 3.7171 2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6165 4.1524 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0468 2.8537 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1065 3.9311 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4657 2.9488 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9474 5.1812 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0115 3.7615 3.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7564 5.5568 3.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3456 4.8091 3.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8118 5.9794 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8661 7.0199 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3336 6.4187 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8875 0.8740 -1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5815 -0.2630 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.1425 -0.6811 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9728 -2.0596 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3312 -1.1267 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0823 0.7355 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6597 -2.2795 2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9131 -0.8316 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3868 -6.7640 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6082 -1.5227 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5327 -0.2654 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6836 -1.9498 -2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2187 -1.5029 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1277 -4.0050 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1118 -5.5440 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2150 -5.3347 4.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2028 -3.1250 5.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0881 -1.1000 3.8353 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
2 4 2 3 0 0 0
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6 5 1 6 0 0 0
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27 22 1 0 0 0 0
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19113 1 0 0 0 0
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88186 1 0 0 0 0
M END
3D MOL for NP0020870 (Trikoramide A)
RDKit 3D
186194 0 0 0 0 0 0 0 0999 V2000
9.2190 -0.6994 -1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2944 0.4749 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3620 1.5069 -2.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4176 0.5821 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3202 -0.4129 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9682 -1.1140 0.9320 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8300 -0.1865 1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8564 -0.4427 0.0124 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1328 0.6067 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7599 0.2784 -2.0523 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7566 1.9533 -0.8507 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5696 2.4528 -0.1784 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8011 2.7026 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8737 3.6783 1.6185 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6560 5.0653 1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9862 3.7630 3.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0170 3.6142 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8534 4.2210 -1.6713 O 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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87185 1 0
88186 1 0
M END
3D SDF for NP0020870 (Trikoramide A)
Mrv1652307042107543D
186194 0 0 0 0 999 V2000
9.2190 -0.6994 -1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2944 0.4749 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3620 1.5069 -2.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4176 0.5821 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3202 -0.4129 0.8623 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9682 -1.1140 0.9320 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8300 -0.1865 1.1659 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8564 -0.4427 0.0124 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1328 0.6067 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7599 0.2784 -2.0523 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7566 1.9533 -0.8507 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5696 2.4528 -0.1784 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8011 2.7026 1.2933 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8737 3.6783 1.6185 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6560 5.0653 1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9862 3.7630 3.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0170 3.6142 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8534 4.2210 -1.6713 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.6475 -5.0697 -0.4949 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9443 -6.5333 -0.1864 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4733 -7.4467 -1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3933 -6.7888 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1559 -4.6673 -1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4768 -5.6533 -2.5882 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3403 -3.4126 -2.3848 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7244 -2.7179 -3.5510 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2979 -1.4356 -2.8781 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2033 -1.2999 -1.6313 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2421 -2.3343 -1.9746 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2540 -2.6570 -1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3552 -3.8432 -0.6040 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1905 -1.7439 -0.4929 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6680 -1.8712 -0.3112 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9773 -3.2517 0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0425 -3.4102 1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1060 -4.5526 2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1635 -4.4611 3.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1557 -3.1848 4.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0932 -2.0740 3.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0366 -2.1643 2.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8524 -0.7591 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6053 -1.6166 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8620 -0.6362 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3927 1.6217 -2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7323 1.2030 -3.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0088 2.4609 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7580 1.4374 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4068 0.1365 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1460 -1.1457 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2202 0.8512 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3472 -0.3324 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8553 -0.3671 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 2.6985 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8535 1.5855 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8268 3.1784 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8524 1.7652 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8768 3.3558 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6142 5.2871 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3475 5.3516 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8953 5.8276 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0090 4.1394 3.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7401 2.8007 3.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2808 4.5575 3.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6096 5.1701 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3617 4.1792 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5704 1.9959 -2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1784 1.6880 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3183 3.8889 -3.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9345 5.1256 -5.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2710 5.1844 -6.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1425 3.9767 -5.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7622 2.7735 -3.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0935 2.5744 2.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8352 2.6473 3.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0957 4.7411 4.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1550 4.9850 3.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3532 5.9617 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5701 5.8751 2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1793 3.7171 2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6165 4.1524 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0468 2.8537 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1065 3.9311 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4657 2.9488 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9474 5.1812 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0115 3.7615 3.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7564 5.5568 3.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3456 4.8091 3.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8118 5.9794 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8661 7.0199 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3336 6.4187 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8875 0.8740 -1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5815 -0.2630 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9380 -1.8515 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1425 -0.6811 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9728 -2.0596 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3312 -1.1267 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0823 0.7355 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6597 -2.2795 2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2808 -3.5000 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9131 -0.8316 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3413 -1.8970 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4618 -2.6933 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2386 -2.3918 -3.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8993 -1.9837 -3.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5005 -0.8474 -3.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3769 -4.7289 -2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5414 -4.4219 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9438 -3.9588 -2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1826 -1.6367 3.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0299 -2.9368 2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5988 -3.3398 4.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9587 -4.1324 4.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6511 -5.8356 3.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1247 -4.8469 2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2550 -4.4128 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2155 -5.0332 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9028 -4.4108 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3868 -6.7640 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3281 -7.8577 -1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0078 -8.3368 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3039 -6.9837 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5792 -7.7896 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7732 -6.0744 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9940 -6.5537 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5646 -2.5024 -4.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0352 -3.2624 -4.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7563 -1.3618 -2.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5148 -0.6188 -3.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6082 -1.5227 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5327 -0.2654 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6836 -1.9498 -2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2187 -1.5029 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1277 -4.0050 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1118 -5.5440 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2150 -5.3347 4.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2028 -3.1250 5.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0881 -1.1000 3.8353 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
2 4 2 3 0 0 0
4 5 1 0 0 0 0
6 5 1 6 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
12 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
20 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 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
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
38 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
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
53 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
68 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
87 88 1 0 0 0 0
88 89 2 0 0 0 0
82 6 1 0 0 0 0
89 84 1 0 0 0 0
89 6 1 0 0 0 0
81 8 1 0 0 0 0
27 22 1 0 0 0 0
34 30 1 0 0 0 0
49 45 1 0 0 0 0
64 60 1 0 0 0 0
78 74 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
3 93 1 0 0 0 0
3 94 1 0 0 0 0
3 95 1 0 0 0 0
4 96 1 0 0 0 0
5 97 1 0 0 0 0
5 98 1 0 0 0 0
7 99 1 0 0 0 0
7100 1 0 0 0 0
8101 1 1 0 0 0
11102 1 0 0 0 0
12103 1 1 0 0 0
13104 1 0 0 0 0
13105 1 0 0 0 0
14106 1 6 0 0 0
15107 1 0 0 0 0
15108 1 0 0 0 0
15109 1 0 0 0 0
16110 1 0 0 0 0
16111 1 0 0 0 0
16112 1 0 0 0 0
19113 1 0 0 0 0
20114 1 6 0 0 0
21115 1 0 0 0 0
21116 1 0 0 0 0
23117 1 0 0 0 0
24118 1 0 0 0 0
25119 1 0 0 0 0
26120 1 0 0 0 0
27121 1 0 0 0 0
31122 1 0 0 0 0
31123 1 0 0 0 0
32124 1 0 0 0 0
32125 1 0 0 0 0
33126 1 0 0 0 0
33127 1 0 0 0 0
34128 1 1 0 0 0
37129 1 0 0 0 0
38130 1 1 0 0 0
39131 1 0 0 0 0
39132 1 0 0 0 0
40133 1 1 0 0 0
41134 1 0 0 0 0
41135 1 0 0 0 0
41136 1 0 0 0 0
42137 1 0 0 0 0
42138 1 0 0 0 0
42139 1 0 0 0 0
46140 1 0 0 0 0
46141 1 0 0 0 0
47142 1 0 0 0 0
47143 1 0 0 0 0
48144 1 0 0 0 0
48145 1 0 0 0 0
49146 1 1 0 0 0
52147 1 0 0 0 0
53148 1 6 0 0 0
54149 1 0 0 0 0
54150 1 0 0 0 0
55151 1 1 0 0 0
56152 1 0 0 0 0
56153 1 0 0 0 0
56154 1 0 0 0 0
57155 1 0 0 0 0
57156 1 0 0 0 0
57157 1 0 0 0 0
61158 1 0 0 0 0
61159 1 0 0 0 0
62160 1 0 0 0 0
62161 1 0 0 0 0
63162 1 0 0 0 0
63163 1 0 0 0 0
64164 1 1 0 0 0
67165 1 0 0 0 0
68166 1 1 0 0 0
69167 1 1 0 0 0
70168 1 0 0 0 0
70169 1 0 0 0 0
70170 1 0 0 0 0
71171 1 0 0 0 0
71172 1 0 0 0 0
71173 1 0 0 0 0
75174 1 0 0 0 0
75175 1 0 0 0 0
76176 1 0 0 0 0
76177 1 0 0 0 0
77178 1 0 0 0 0
77179 1 0 0 0 0
78180 1 6 0 0 0
82181 1 6 0 0 0
83182 1 0 0 0 0
85183 1 0 0 0 0
86184 1 0 0 0 0
87185 1 0 0 0 0
88186 1 0 0 0 0
M END
> <DATABASE_ID>
NP0020870
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N1C2=C([H])C([H])=C([H])C([H])=C2[C@]2(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]3([H])N(C(=O)[C@@]4([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]5([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]6([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]7([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C3=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])C([H])([H])C7([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C6([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C5([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C4([H])[H])[C@]12[H]
> <INCHI_IDENTIFIER>
InChI=1S/C68H97N11O10/c1-39(2)28-29-68-38-55-61(84)69-47(34-40(3)4)57(80)70-50(37-44-20-12-11-13-21-44)64(87)76-31-17-25-52(76)59(82)71-48(35-41(5)6)62(85)75-30-16-24-51(75)58(81)72-49(36-42(7)8)63(86)77-32-18-26-53(77)60(83)74-56(43(9)10)66(89)78-33-19-27-54(78)65(88)79(55)67(68)73-46-23-15-14-22-45(46)68/h11-15,20-23,28,40-43,47-56,67,73H,16-19,24-27,29-38H2,1-10H3,(H,69,84)(H,70,80)(H,71,82)(H,72,81)(H,74,83)/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,67-,68-/m0/s1
> <INCHI_KEY>
MZDZNXTVCVUCNV-SEPHMDQTSA-N
> <FORMULA>
C68H97N11O10
> <MOLECULAR_WEIGHT>
1228.591
> <EXACT_MASS>
1227.741988367
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
186
> <JCHEM_AVERAGE_POLARIZABILITY>
133.0358260379434
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,9S,12S,18S,21S,27S,30S,36S,39S,42S,44S,52S)-36-benzyl-44-(3-methylbut-2-en-1-yl)-18,27,39-tris(2-methylpropyl)-9-(propan-2-yl)-1,7,10,16,19,25,28,34,37,40,51-undecaazaoctacyclo[40.10.0.0^{3,7}.0^{12,16}.0^{21,25}.0^{30,34}.0^{44,52}.0^{45,50}]dopentaconta-45,47,49-triene-2,8,11,17,20,26,29,35,38,41-decone
> <ALOGPS_LOGP>
4.33
> <JCHEM_LOGP>
5.023344486333329
> <ALOGPS_LOGS>
-4.46
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.037530091459768
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.626544542006615
> <JCHEM_PKA_STRONGEST_BASIC>
1.9377436539631456
> <JCHEM_POLAR_SURFACE_AREA>
259.08
> <JCHEM_REFRACTIVITY>
337.1836000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.28e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,9S,12S,18S,21S,27S,30S,36S,39S,42S,44S,52S)-36-benzyl-9-isopropyl-44-(3-methylbut-2-en-1-yl)-18,27,39-tris(2-methylpropyl)-1,7,10,16,19,25,28,34,37,40,51-undecaazaoctacyclo[40.10.0.0^{3,7}.0^{12,16}.0^{21,25}.0^{30,34}.0^{44,52}.0^{45,50}]dopentaconta-45,47,49-triene-2,8,11,17,20,26,29,35,38,41-decone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0020870 (Trikoramide A)
RDKit 3D
186194 0 0 0 0 0 0 0 0999 V2000
9.2190 -0.6994 -1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2944 0.4749 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3620 1.5069 -2.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4176 0.5821 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3202 -0.4129 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9682 -1.1140 0.9320 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8300 -0.1865 1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8564 -0.4427 0.0124 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1328 0.6067 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7599 0.2784 -2.0523 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7566 1.9533 -0.8507 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5696 2.4528 -0.1784 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8011 2.7026 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8737 3.6783 1.6185 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6560 5.0653 1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9862 3.7630 3.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0170 3.6142 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8534 4.2210 -1.6713 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7171 4.1175 -0.8660 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5372 3.4375 -1.0482 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5805 2.4852 -2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3134 3.2304 -3.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3366 3.9214 -4.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1260 4.6046 -5.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1200 4.6401 -5.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1434 3.9659 -5.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9178 3.2865 -4.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9588 2.7767 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8410 1.4953 0.1811 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4562 3.3153 1.3901 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9927 3.1443 2.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8631 4.5989 3.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8663 5.3500 2.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5772 4.1881 1.6153 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3681 4.6208 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0617 5.7637 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4434 3.9671 -0.1349 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3708 3.0367 0.4727 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7286 3.6802 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8366 4.9198 1.3595 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4546 4.7540 2.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1588 6.1366 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4616 1.8077 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6224 1.7418 -1.3516 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3420 0.7291 -0.2337 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2217 0.1632 -1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0383 -0.8907 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0020870 (Trikoramide A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 9.219 -0.699 -1.237 0.00 0.00 C+0 HETATM 2 C UNK 0 8.294 0.475 -1.199 0.00 0.00 C+0 HETATM 3 C UNK 0 8.362 1.507 -2.268 0.00 0.00 C+0 HETATM 4 C UNK 0 7.418 0.582 -0.206 0.00 0.00 C+0 HETATM 5 C UNK 0 7.320 -0.413 0.862 0.00 0.00 C+0 HETATM 6 C UNK 0 5.968 -1.114 0.932 0.00 0.00 C+0 HETATM 7 C UNK 0 4.830 -0.187 1.166 0.00 0.00 C+0 HETATM 8 C UNK 0 3.856 -0.443 0.012 0.00 0.00 C+0 HETATM 9 C UNK 0 4.133 0.607 -0.985 0.00 0.00 C+0 HETATM 10 O UNK 0 4.760 0.278 -2.052 0.00 0.00 O+0 HETATM 11 N UNK 0 3.757 1.953 -0.851 0.00 0.00 N+0 HETATM 12 C UNK 0 2.570 2.453 -0.178 0.00 0.00 C+0 HETATM 13 C UNK 0 2.801 2.703 1.293 0.00 0.00 C+0 HETATM 14 C UNK 0 3.874 3.678 1.619 0.00 0.00 C+0 HETATM 15 C UNK 0 3.656 5.065 1.093 0.00 0.00 C+0 HETATM 16 C UNK 0 3.986 3.763 3.138 0.00 0.00 C+0 HETATM 17 C UNK 0 2.017 3.614 -0.909 0.00 0.00 C+0 HETATM 18 O UNK 0 2.853 4.221 -1.671 0.00 0.00 O+0 HETATM 19 N UNK 0 0.717 4.117 -0.866 0.00 0.00 N+0 HETATM 20 C UNK 0 -0.537 3.438 -1.048 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.581 2.485 -2.222 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.313 3.230 -3.471 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.337 3.921 -4.130 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.126 4.605 -5.306 0.00 0.00 C+0 HETATM 25 C UNK 0 0.120 4.640 -5.895 0.00 0.00 C+0 HETATM 26 C UNK 0 1.143 3.966 -5.263 0.00 0.00 C+0 HETATM 27 C UNK 0 0.918 3.287 -4.088 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.959 2.777 0.205 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.841 1.495 0.181 0.00 0.00 O+0 HETATM 30 N UNK 0 -1.456 3.315 1.390 0.00 0.00 N+0 HETATM 31 C UNK 0 -0.993 3.144 2.802 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.863 4.599 3.186 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.866 5.350 2.325 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.577 4.188 1.615 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.368 4.621 0.493 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.062 5.764 -0.013 0.00 0.00 O+0 HETATM 37 N UNK 0 -4.443 3.967 -0.135 0.00 0.00 N+0 HETATM 38 C UNK 0 -5.371 3.037 0.473 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.729 3.680 0.553 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.837 4.920 1.359 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.455 4.754 2.802 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.159 6.137 0.806 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.462 1.808 -0.373 0.00 0.00 C+0 HETATM 44 O UNK 0 -4.622 1.742 -1.352 0.00 0.00 O+0 HETATM 45 N UNK 0 -6.342 0.729 -0.234 0.00 0.00 N+0 HETATM 46 C UNK 0 -7.222 0.163 -1.277 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.038 -0.891 -0.626 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.543 -1.088 0.756 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.515 -0.006 0.993 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.317 -0.489 1.671 0.00 0.00 C+0 HETATM 51 O UNK 0 -4.735 0.402 2.411 0.00 0.00 O+0 HETATM 52 N UNK 0 -4.682 -1.728 1.680 0.00 0.00 N+0 HETATM 53 C UNK 0 -3.988 -2.457 0.625 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.220 -1.888 -0.730 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.541 -2.630 -1.854 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.821 -1.906 -3.184 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.081 -4.050 -1.978 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.509 -2.269 0.920 0.00 0.00 C+0 HETATM 59 O UNK 0 -1.949 -1.344 0.276 0.00 0.00 O+0 HETATM 60 N UNK 0 -1.733 -2.992 1.809 0.00 0.00 N+0 HETATM 61 C UNK 0 -1.044 -2.643 3.084 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.696 -3.718 3.960 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.027 -4.882 3.006 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.353 -4.393 1.738 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.685 -5.099 0.527 0.00 0.00 C+0 HETATM 66 O UNK 0 -2.736 -5.768 0.442 0.00 0.00 O+0 HETATM 67 N UNK 0 -0.832 -5.063 -0.615 0.00 0.00 N+0 HETATM 68 C UNK 0 0.648 -5.070 -0.495 0.00 0.00 C+0 HETATM 69 C UNK 0 0.944 -6.533 -0.186 0.00 0.00 C+0 HETATM 70 C UNK 0 0.473 -7.447 -1.263 0.00 0.00 C+0 HETATM 71 C UNK 0 2.393 -6.789 0.137 0.00 0.00 C+0 HETATM 72 C UNK 0 1.156 -4.667 -1.825 0.00 0.00 C+0 HETATM 73 O UNK 0 1.477 -5.653 -2.588 0.00 0.00 O+0 HETATM 74 N UNK 0 1.340 -3.413 -2.385 0.00 0.00 N+0 HETATM 75 C UNK 0 0.724 -2.718 -3.551 0.00 0.00 C+0 HETATM 76 C UNK 0 0.298 -1.436 -2.878 0.00 0.00 C+0 HETATM 77 C UNK 0 1.203 -1.300 -1.631 0.00 0.00 C+0 HETATM 78 C UNK 0 2.242 -2.334 -1.975 0.00 0.00 C+0 HETATM 79 C UNK 0 3.254 -2.657 -1.025 0.00 0.00 C+0 HETATM 80 O UNK 0 3.355 -3.843 -0.604 0.00 0.00 O+0 HETATM 81 N UNK 0 4.191 -1.744 -0.493 0.00 0.00 N+0 HETATM 82 C UNK 0 5.668 -1.871 -0.311 0.00 0.00 C+0 HETATM 83 N UNK 0 5.977 -3.252 0.032 0.00 0.00 N+0 HETATM 84 C UNK 0 6.043 -3.410 1.426 0.00 0.00 C+0 HETATM 85 C UNK 0 6.106 -4.553 2.235 0.00 0.00 C+0 HETATM 86 C UNK 0 6.163 -4.461 3.617 0.00 0.00 C+0 HETATM 87 C UNK 0 6.156 -3.185 4.183 0.00 0.00 C+0 HETATM 88 C UNK 0 6.093 -2.074 3.373 0.00 0.00 C+0 HETATM 89 C UNK 0 6.037 -2.164 2.010 0.00 0.00 C+0 HETATM 90 H UNK 0 9.852 -0.759 -0.339 0.00 0.00 H+0 HETATM 91 H UNK 0 8.605 -1.617 -1.338 0.00 0.00 H+0 HETATM 92 H UNK 0 9.862 -0.636 -2.115 0.00 0.00 H+0 HETATM 93 H UNK 0 9.393 1.622 -2.647 0.00 0.00 H+0 HETATM 94 H UNK 0 7.732 1.203 -3.145 0.00 0.00 H+0 HETATM 95 H UNK 0 8.009 2.461 -1.814 0.00 0.00 H+0 HETATM 96 H UNK 0 6.758 1.437 -0.185 0.00 0.00 H+0 HETATM 97 H UNK 0 7.407 0.137 1.835 0.00 0.00 H+0 HETATM 98 H UNK 0 8.146 -1.146 0.862 0.00 0.00 H+0 HETATM 99 H UNK 0 5.220 0.851 1.138 0.00 0.00 H+0 HETATM 100 H UNK 0 4.347 -0.332 2.144 0.00 0.00 H+0 HETATM 101 H UNK 0 2.855 -0.367 0.459 0.00 0.00 H+0 HETATM 102 H UNK 0 4.391 2.699 -1.276 0.00 0.00 H+0 HETATM 103 H UNK 0 1.853 1.585 -0.204 0.00 0.00 H+0 HETATM 104 H UNK 0 1.827 3.178 1.650 0.00 0.00 H+0 HETATM 105 H UNK 0 2.852 1.765 1.859 0.00 0.00 H+0 HETATM 106 H UNK 0 4.877 3.356 1.217 0.00 0.00 H+0 HETATM 107 H UNK 0 2.614 5.287 0.811 0.00 0.00 H+0 HETATM 108 H UNK 0 4.348 5.352 0.270 0.00 0.00 H+0 HETATM 109 H UNK 0 3.895 5.828 1.905 0.00 0.00 H+0 HETATM 110 H UNK 0 5.009 4.139 3.411 0.00 0.00 H+0 HETATM 111 H UNK 0 3.740 2.801 3.589 0.00 0.00 H+0 HETATM 112 H UNK 0 3.281 4.558 3.447 0.00 0.00 H+0 HETATM 113 H UNK 0 0.610 5.170 -0.668 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.362 4.179 -1.294 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.570 1.996 -2.259 0.00 0.00 H+0 HETATM 116 H UNK 0 0.178 1.688 -2.147 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.318 3.889 -3.658 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.935 5.126 -5.788 0.00 0.00 H+0 HETATM 119 H UNK 0 0.271 5.184 -6.824 0.00 0.00 H+0 HETATM 120 H UNK 0 2.143 3.977 -5.710 0.00 0.00 H+0 HETATM 121 H UNK 0 1.762 2.773 -3.662 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.094 2.574 2.907 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.835 2.647 3.335 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.096 4.741 4.250 0.00 0.00 H+0 HETATM 125 H UNK 0 0.155 4.985 3.018 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.353 5.962 1.586 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.570 5.875 2.979 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.179 3.717 2.438 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.617 4.152 -1.166 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.047 2.854 1.498 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.106 3.931 -0.486 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.466 2.949 0.953 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.947 5.181 1.387 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.011 3.761 3.014 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.756 5.557 3.124 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.346 4.809 3.486 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.812 5.979 -0.231 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.866 7.020 0.794 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.334 6.419 1.514 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.888 0.874 -1.750 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.582 -0.263 -2.106 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.938 -1.851 -1.205 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.143 -0.681 -0.649 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.973 -2.060 0.863 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.331 -1.127 1.520 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.082 0.736 1.667 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.660 -2.280 2.621 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.281 -3.500 0.694 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.913 -0.832 -0.831 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.341 -1.897 -0.888 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.462 -2.693 -1.738 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.239 -2.392 -3.970 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.899 -1.984 -3.392 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.501 -0.847 -3.119 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.377 -4.729 -2.490 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.541 -4.422 -1.069 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.944 -3.959 -2.714 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.183 -1.637 3.417 0.00 0.00 H+0 HETATM 159 H UNK 0 0.030 -2.937 2.995 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.599 -3.340 4.467 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.959 -4.132 4.675 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.651 -5.836 3.369 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.125 -4.847 2.848 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.255 -4.413 1.980 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.216 -5.033 -1.582 0.00 0.00 H+0 HETATM 166 H UNK 0 0.903 -4.411 0.330 0.00 0.00 H+0 HETATM 167 H UNK 0 0.387 -6.764 0.770 0.00 0.00 H+0 HETATM 168 H UNK 0 1.328 -7.858 -1.836 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.008 -8.337 -0.780 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.304 -6.984 -1.882 0.00 0.00 H+0 HETATM 171 H UNK 0 2.579 -7.790 0.520 0.00 0.00 H+0 HETATM 172 H UNK 0 2.773 -6.074 0.917 0.00 0.00 H+0 HETATM 173 H UNK 0 2.994 -6.554 -0.774 0.00 0.00 H+0 HETATM 174 H UNK 0 1.565 -2.502 -4.252 0.00 0.00 H+0 HETATM 175 H UNK 0 -0.035 -3.262 -4.066 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.756 -1.362 -2.633 0.00 0.00 H+0 HETATM 177 H UNK 0 0.515 -0.619 -3.605 0.00 0.00 H+0 HETATM 178 H UNK 0 0.608 -1.523 -0.749 0.00 0.00 H+0 HETATM 179 H UNK 0 1.533 -0.265 -1.651 0.00 0.00 H+0 HETATM 180 H UNK 0 2.684 -1.950 -2.966 0.00 0.00 H+0 HETATM 181 H UNK 0 6.219 -1.503 -1.171 0.00 0.00 H+0 HETATM 182 H UNK 0 6.128 -4.005 -0.668 0.00 0.00 H+0 HETATM 183 H UNK 0 6.112 -5.544 1.809 0.00 0.00 H+0 HETATM 184 H UNK 0 6.215 -5.335 4.266 0.00 0.00 H+0 HETATM 185 H UNK 0 6.203 -3.125 5.258 0.00 0.00 H+0 HETATM 186 H UNK 0 6.088 -1.100 3.835 0.00 0.00 H+0 CONECT 1 2 90 91 92 CONECT 2 1 3 4 CONECT 3 2 93 94 95 CONECT 4 2 5 96 CONECT 5 4 6 97 98 CONECT 6 5 7 82 89 CONECT 7 6 8 99 100 CONECT 8 7 9 81 101 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 102 CONECT 12 11 13 17 103 CONECT 13 12 14 104 105 CONECT 14 13 15 16 106 CONECT 15 14 107 108 109 CONECT 16 14 110 111 112 CONECT 17 12 18 19 CONECT 18 17 CONECT 19 17 20 113 CONECT 20 19 21 28 114 CONECT 21 20 22 115 116 CONECT 22 21 23 27 CONECT 23 22 24 117 CONECT 24 23 25 118 CONECT 25 24 26 119 CONECT 26 25 27 120 CONECT 27 26 22 121 CONECT 28 20 29 30 CONECT 29 28 CONECT 30 28 31 34 CONECT 31 30 32 122 123 CONECT 32 31 33 124 125 CONECT 33 32 34 126 127 CONECT 34 33 35 30 128 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 129 CONECT 38 37 39 43 130 CONECT 39 38 40 131 132 CONECT 40 39 41 42 133 CONECT 41 40 134 135 136 CONECT 42 40 137 138 139 CONECT 43 38 44 45 CONECT 44 43 CONECT 45 43 46 49 CONECT 46 45 47 140 141 CONECT 47 46 48 142 143 CONECT 48 47 49 144 145 CONECT 49 48 50 45 146 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 147 CONECT 53 52 54 58 148 CONECT 54 53 55 149 150 CONECT 55 54 56 57 151 CONECT 56 55 152 153 154 CONECT 57 55 155 156 157 CONECT 58 53 59 60 CONECT 59 58 CONECT 60 58 61 64 CONECT 61 60 62 158 159 CONECT 62 61 63 160 161 CONECT 63 62 64 162 163 CONECT 64 63 65 60 164 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 165 CONECT 68 67 69 72 166 CONECT 69 68 70 71 167 CONECT 70 69 168 169 170 CONECT 71 69 171 172 173 CONECT 72 68 73 74 CONECT 73 72 CONECT 74 72 75 78 CONECT 75 74 76 174 175 CONECT 76 75 77 176 177 CONECT 77 76 78 178 179 CONECT 78 77 79 74 180 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 8 CONECT 82 81 83 6 181 CONECT 83 82 84 182 CONECT 84 83 85 89 CONECT 85 84 86 183 CONECT 86 85 87 184 CONECT 87 86 88 185 CONECT 88 87 89 186 CONECT 89 88 84 6 CONECT 90 1 CONECT 91 1 CONECT 92 1 CONECT 93 3 CONECT 94 3 CONECT 95 3 CONECT 96 4 CONECT 97 5 CONECT 98 5 CONECT 99 7 CONECT 100 7 CONECT 101 8 CONECT 102 11 CONECT 103 12 CONECT 104 13 CONECT 105 13 CONECT 106 14 CONECT 107 15 CONECT 108 15 CONECT 109 15 CONECT 110 16 CONECT 111 16 CONECT 112 16 CONECT 113 19 CONECT 114 20 CONECT 115 21 CONECT 116 21 CONECT 117 23 CONECT 118 24 CONECT 119 25 CONECT 120 26 CONECT 121 27 CONECT 122 31 CONECT 123 31 CONECT 124 32 CONECT 125 32 CONECT 126 33 CONECT 127 33 CONECT 128 34 CONECT 129 37 CONECT 130 38 CONECT 131 39 CONECT 132 39 CONECT 133 40 CONECT 134 41 CONECT 135 41 CONECT 136 41 CONECT 137 42 CONECT 138 42 CONECT 139 42 CONECT 140 46 CONECT 141 46 CONECT 142 47 CONECT 143 47 CONECT 144 48 CONECT 145 48 CONECT 146 49 CONECT 147 52 CONECT 148 53 CONECT 149 54 CONECT 150 54 CONECT 151 55 CONECT 152 56 CONECT 153 56 CONECT 154 56 CONECT 155 57 CONECT 156 57 CONECT 157 57 CONECT 158 61 CONECT 159 61 CONECT 160 62 CONECT 161 62 CONECT 162 63 CONECT 163 63 CONECT 164 64 CONECT 165 67 CONECT 166 68 CONECT 167 69 CONECT 168 70 CONECT 169 70 CONECT 170 70 CONECT 171 71 CONECT 172 71 CONECT 173 71 CONECT 174 75 CONECT 175 75 CONECT 176 76 CONECT 177 76 CONECT 178 77 CONECT 179 77 CONECT 180 78 CONECT 181 82 CONECT 182 83 CONECT 183 85 CONECT 184 86 CONECT 185 87 CONECT 186 88 MASTER 0 0 0 0 0 0 0 0 186 0 388 0 END SMILES for NP0020870 (Trikoramide A)[H]N1C2=C([H])C([H])=C([H])C([H])=C2[C@]2(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]3([H])N(C(=O)[C@@]4([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]5([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]6([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]7([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C3=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])C([H])([H])C7([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C6([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C5([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C4([H])[H])[C@]12[H] INCHI for NP0020870 (Trikoramide A)InChI=1S/C68H97N11O10/c1-39(2)28-29-68-38-55-61(84)69-47(34-40(3)4)57(80)70-50(37-44-20-12-11-13-21-44)64(87)76-31-17-25-52(76)59(82)71-48(35-41(5)6)62(85)75-30-16-24-51(75)58(81)72-49(36-42(7)8)63(86)77-32-18-26-53(77)60(83)74-56(43(9)10)66(89)78-33-19-27-54(78)65(88)79(55)67(68)73-46-23-15-14-22-45(46)68/h11-15,20-23,28,40-43,47-56,67,73H,16-19,24-27,29-38H2,1-10H3,(H,69,84)(H,70,80)(H,71,82)(H,72,81)(H,74,83)/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,67-,68-/m0/s1 3D Structure for NP0020870 (Trikoramide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C68H97N11O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1228.5910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1227.74199 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,9S,12S,18S,21S,27S,30S,36S,39S,42S,44S,52S)-36-benzyl-44-(3-methylbut-2-en-1-yl)-18,27,39-tris(2-methylpropyl)-9-(propan-2-yl)-1,7,10,16,19,25,28,34,37,40,51-undecaazaoctacyclo[40.10.0.0^{3,7}.0^{12,16}.0^{21,25}.0^{30,34}.0^{44,52}.0^{45,50}]dopentaconta-45,47,49-triene-2,8,11,17,20,26,29,35,38,41-decone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,9S,12S,18S,21S,27S,30S,36S,39S,42S,44S,52S)-36-benzyl-9-isopropyl-44-(3-methylbut-2-en-1-yl)-18,27,39-tris(2-methylpropyl)-1,7,10,16,19,25,28,34,37,40,51-undecaazaoctacyclo[40.10.0.0^{3,7}.0^{12,16}.0^{21,25}.0^{30,34}.0^{44,52}.0^{45,50}]dopentaconta-45,47,49-triene-2,8,11,17,20,26,29,35,38,41-decone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@]3(CC=C(C)C)[C@@H](NC4=CC=CC=C34)N2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)C2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H97N11O10/c1-39(2)28-29-68-38-55-61(84)69-47(34-40(3)4)57(80)70-50(37-44-20-12-11-13-21-44)64(87)76-31-17-25-52(76)59(82)71-48(35-41(5)6)62(85)75-30-16-24-51(75)58(81)72-49(36-42(7)8)63(86)77-32-18-26-53(77)60(83)74-56(43(9)10)66(89)78-33-19-27-54(78)65(88)79(55)67(68)73-46-23-15-14-22-45(46)68/h11-15,20-23,28,40-43,47-56,67,73H,16-19,24-27,29-38H2,1-10H3,(H,69,84)(H,70,80)(H,71,82)(H,72,81)(H,74,83)/t47-,48-,49-,50-,51-,52?,53-,54-,55-,56-,67-,68-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MZDZNXTVCVUCNV-SEPHMDQTSA-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 | NPA025564 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 145721317 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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