Showing NP-Card for Thalassospiramide E1 (NP0011376)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:05:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:08:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011376 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thalassospiramide E1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thalassospiramide E1 is found in Thalassospira sp. CNJ-328. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011376 (Thalassospiramide E1)
Mrv1652307012121543D
166167 0 0 0 0 999 V2000
17.7262 -0.4226 2.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2571 0.5851 1.6405 C 0 0 1 0 0 0 0 0 0 0 0 0
18.0906 -0.1075 0.3133 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5556 0.6675 -0.8490 C 0 0 1 0 0 0 0 0 0 0 0 0
17.9144 1.9744 -1.1121 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4072 1.9077 -1.3814 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1101 1.0287 -2.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3324 -0.0208 -2.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6107 -0.5033 -1.2363 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1557 -0.6152 -1.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7034 -0.4248 -2.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2572 -0.9392 -0.4308 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8590 -1.0871 -0.6535 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9743 -0.0550 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4557 0.8407 0.6577 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6122 -0.2049 -0.2644 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6274 0.7597 0.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2368 1.5978 -0.8459 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6907 0.7803 -1.8231 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6439 -0.0700 1.0162 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3697 -0.8490 2.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3642 0.3180 1.5768 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2821 0.8601 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3581 1.4980 -0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9323 0.6326 1.2244 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7717 1.1090 0.4522 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7806 1.7528 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9075 1.7504 2.5938 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3833 2.4349 0.8627 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 3.0761 1.7233 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3481 4.5840 1.5991 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3251 5.0534 2.4908 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7214 2.5572 1.5984 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5654 3.2695 2.4124 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1896 2.3132 0.2039 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5992 1.8250 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4275 2.1680 1.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0112 0.9951 -0.9357 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3547 0.4825 -1.1617 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7604 -0.3871 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9150 -0.4853 0.9184 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9869 -1.0653 0.1267 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2935 -1.8290 1.2635 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6181 -3.2254 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1332 -3.9462 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5004 -3.5137 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7563 -3.9937 -1.9921 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4989 -2.6824 -1.4935 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9253 -2.6236 -1.2732 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.5168 -3.6924 -0.4517 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2001 -5.0227 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0368 -3.5617 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4633 -1.2531 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4063 -0.9167 -1.9814 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1507 -0.2114 -0.2540 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.6176 1.0577 -0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2871 -0.1624 1.1834 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6475 0.3473 1.6401 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.9708 1.6887 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6046 2.8119 1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9324 4.0761 1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6045 4.2921 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9343 5.5609 -0.1449 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.9700 3.1664 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6439 1.9226 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8974 -1.3833 1.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7932 -1.9727 2.5634 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6271 -1.9158 1.9063 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4374 -1.1484 2.0633 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4607 -0.1231 -2.4877 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5211 -1.3363 -2.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7913 -0.4225 -3.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2821 -0.0622 -0.3813 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0998 0.2615 -1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3948 -0.4600 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3609 -2.4621 -0.2042 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6155 -2.6624 1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1718 -3.5022 -0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7864 -0.8293 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4865 0.0543 3.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4592 -1.2279 2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6148 1.4788 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2930 0.8362 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0688 -0.5115 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7367 -1.0404 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6556 0.8445 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4403 0.0366 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0001 2.6677 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3694 2.4980 -1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9302 1.6988 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1261 2.9577 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5855 1.2897 -3.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1995 -0.6020 -3.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0573 -1.5273 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8386 0.0641 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6471 -1.0760 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6418 -1.0163 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1442 -0.9306 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2086 1.4097 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6897 2.4966 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2492 1.9091 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1766 0.7555 -2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4063 -0.9410 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8076 -0.8987 2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9331 -0.6366 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4880 0.9844 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7617 0.1439 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1732 1.8373 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5744 2.4960 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0319 2.8866 2.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3851 5.0385 1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5969 4.9705 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9719 5.1775 3.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6805 1.5134 2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5868 2.9883 3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5038 1.6807 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2101 3.2870 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2577 0.7148 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6477 -0.9701 -0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4176 -1.7334 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4158 -3.7601 2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2692 -5.0273 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1831 -1.9192 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2771 -2.9637 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1878 -3.8380 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5117 -5.6580 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7715 -4.8516 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1111 -5.6318 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5409 -4.5311 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2937 -3.0739 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4194 -2.9113 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1131 1.2885 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5207 0.9710 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8091 1.9167 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5997 0.6316 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4067 -0.3877 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6636 0.2936 2.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0790 2.6748 2.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6416 4.9300 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2218 6.0004 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4994 3.2999 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9266 1.0424 -0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2274 -1.1158 3.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5430 -0.1147 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9869 0.6197 -3.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7224 -1.7081 -3.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7730 -2.1414 -1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4585 -1.0306 -2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6410 0.1516 -2.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9982 -1.5087 -2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7154 -0.3887 -4.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0937 -0.9707 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2580 1.1613 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8477 0.2263 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0638 -0.5841 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2350 -0.9272 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9444 -1.2220 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6372 0.4074 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3137 -2.5464 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3054 -3.6962 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9772 -1.9883 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6887 -2.6035 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0346 -3.4290 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2420 -3.4051 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7495 -4.4927 -0.6065 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
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6 7 1 0 0 0 0
7 8 2 0 0 0 0
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10 11 2 0 0 0 0
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33 35 1 0 0 0 0
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26 73 1 0 0 0 0
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13 76 1 0 0 0 0
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65 59 1 0 0 0 0
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12 96 1 0 0 0 0
13 97 1 6 0 0 0
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78166 1 0 0 0 0
M END
3D MOL for NP0011376 (Thalassospiramide E1)
RDKit 3D
166167 0 0 0 0 0 0 0 0999 V2000
17.7262 -0.4226 2.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2571 0.5851 1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0906 -0.1075 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5556 0.6675 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9144 1.9744 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4072 1.9077 -1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1101 1.0287 -2.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3324 -0.0208 -2.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6107 -0.5033 -1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1557 -0.6152 -1.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7034 -0.4248 -2.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2572 -0.9392 -0.4308 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8590 -1.0871 -0.6535 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9743 -0.0550 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4557 0.8407 0.6577 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6122 -0.2049 -0.2644 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6274 0.7597 0.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2368 1.5978 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6907 0.7803 -1.8231 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6439 -0.0700 1.0162 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3697 -0.8490 2.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3642 0.3180 1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2821 0.8601 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3581 1.4980 -0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9323 0.6326 1.2244 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7717 1.1090 0.4522 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7806 1.7528 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9075 1.7504 2.5938 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3833 2.4349 0.8627 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 3.0761 1.7233 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3481 4.5840 1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3251 5.0534 2.4908 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7214 2.5572 1.5984 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5654 3.2695 2.4124 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1896 2.3132 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5992 1.8250 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4275 2.1680 1.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0112 0.9951 -0.9357 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3547 0.4825 -1.1617 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7604 -0.3871 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9150 -0.4853 0.9184 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9869 -1.0653 0.1267 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2935 -1.8290 1.2635 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6181 -3.2254 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1332 -3.9462 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.7495 -4.4927 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 12 1 0
12 13 1 0
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14 15 2 0
14 16 1 0
16 17 1 0
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30110 1 1
31111 1 0
31112 1 0
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35116 1 0
35117 1 0
38118 1 0
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42120 1 0
43121 1 1
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50126 1 1
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56133 1 0
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77162 1 0
77163 1 0
78164 1 0
78165 1 0
78166 1 0
M END
3D SDF for NP0011376 (Thalassospiramide E1)
Mrv1652307012121543D
166167 0 0 0 0 999 V2000
17.7262 -0.4226 2.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2571 0.5851 1.6405 C 0 0 1 0 0 0 0 0 0 0 0 0
18.0906 -0.1075 0.3133 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5556 0.6675 -0.8490 C 0 0 1 0 0 0 0 0 0 0 0 0
17.9144 1.9744 -1.1121 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4072 1.9077 -1.3814 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1101 1.0287 -2.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3324 -0.0208 -2.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6107 -0.5033 -1.2363 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1557 -0.6152 -1.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7034 -0.4248 -2.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2572 -0.9392 -0.4308 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8590 -1.0871 -0.6535 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9743 -0.0550 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4557 0.8407 0.6577 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6122 -0.2049 -0.2644 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6274 0.7597 0.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2368 1.5978 -0.8459 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6907 0.7803 -1.8231 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6439 -0.0700 1.0162 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3697 -0.8490 2.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3642 0.3180 1.5768 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2821 0.8601 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3581 1.4980 -0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9323 0.6326 1.2244 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7717 1.1090 0.4522 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7806 1.7528 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9075 1.7504 2.5938 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3833 2.4349 0.8627 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 3.0761 1.7233 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3481 4.5840 1.5991 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3251 5.0534 2.4908 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5654 3.2695 2.4124 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5992 1.8250 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7604 -0.3871 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.9869 -1.0653 0.1267 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2935 -1.8290 1.2635 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.1332 -3.9462 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5004 -3.5137 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7563 -3.9937 -1.9921 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4989 -2.6824 -1.4935 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9253 -2.6236 -1.2732 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.5168 -3.6924 -0.4517 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2001 -5.0227 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0368 -3.5617 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.4063 -0.9167 -1.9814 O 0 0 0 0 0 0 0 0 0 0 0 0
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-14.6045 4.2921 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
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-14.9700 3.1664 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6439 1.9226 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4374 -1.1484 2.0633 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.7913 -0.4225 -3.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2821 -0.0622 -0.3813 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0998 0.2615 -1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3948 -0.4600 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3609 -2.4621 -0.2042 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6155 -2.6624 1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1718 -3.5022 -0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7864 -0.8293 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4865 0.0543 3.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4592 -1.2279 2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6148 1.4788 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2930 0.8362 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0688 -0.5115 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7367 -1.0404 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6556 0.8445 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4403 0.0366 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0001 2.6677 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3694 2.4980 -1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9302 1.6988 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1261 2.9577 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5855 1.2897 -3.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1995 -0.6020 -3.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0573 -1.5273 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8386 0.0641 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6471 -1.0760 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6418 -1.0163 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1442 -0.9306 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2086 1.4097 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6897 2.4966 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2492 1.9091 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1766 0.7555 -2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4063 -0.9410 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8076 -0.8987 2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9331 -0.6366 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4880 0.9844 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7617 0.1439 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1732 1.8373 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5744 2.4960 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.7715 -4.8516 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1111 -5.6318 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5409 -4.5311 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2937 -3.0739 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4194 -2.9113 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1131 1.2885 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5207 0.9710 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8091 1.9167 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5997 0.6316 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4067 -0.3877 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6636 0.2936 2.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0790 2.6748 2.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6416 4.9300 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2218 6.0004 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4994 3.2999 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9266 1.0424 -0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2274 -1.1158 3.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5430 -0.1147 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9869 0.6197 -3.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7224 -1.7081 -3.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7730 -2.1414 -1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4585 -1.0306 -2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6410 0.1516 -2.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9982 -1.5087 -2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7154 -0.3887 -4.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0937 -0.9707 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2580 1.1613 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8477 0.2263 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0638 -0.5841 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2350 -0.9272 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9444 -1.2220 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6372 0.4074 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3137 -2.5464 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3054 -3.6962 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9772 -1.9883 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6887 -2.6035 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0346 -3.4290 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2420 -3.4051 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7495 -4.4927 -0.6065 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
4 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
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
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14 15 2 0 0 0 0
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20 22 1 0 0 0 0
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31 32 1 0 0 0 0
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33 35 1 0 0 0 0
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36 38 1 0 0 0 0
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40 41 2 0 0 0 0
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42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
49 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 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
57 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
39 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
26 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
13 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
69 43 1 0 0 0 0
65 59 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 0 0 0 0
2 83 1 0 0 0 0
3 84 1 0 0 0 0
3 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 0 0 0 0
5 89 1 0 0 0 0
6 90 1 0 0 0 0
6 91 1 0 0 0 0
7 92 1 0 0 0 0
8 93 1 0 0 0 0
9 94 1 0 0 0 0
9 95 1 0 0 0 0
12 96 1 0 0 0 0
13 97 1 6 0 0 0
16 98 1 0 0 0 0
17 99 1 1 0 0 0
18100 1 0 0 0 0
18101 1 0 0 0 0
19102 1 0 0 0 0
20103 1 6 0 0 0
21104 1 0 0 0 0
22105 1 0 0 0 0
22106 1 0 0 0 0
25107 1 0 0 0 0
26108 1 6 0 0 0
29109 1 0 0 0 0
30110 1 1 0 0 0
31111 1 0 0 0 0
31112 1 0 0 0 0
32113 1 0 0 0 0
33114 1 1 0 0 0
34115 1 0 0 0 0
35116 1 0 0 0 0
35117 1 0 0 0 0
38118 1 0 0 0 0
39119 1 6 0 0 0
42120 1 0 0 0 0
43121 1 1 0 0 0
44122 1 0 0 0 0
45123 1 0 0 0 0
48124 1 0 0 0 0
49125 1 6 0 0 0
50126 1 1 0 0 0
51127 1 0 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
52130 1 0 0 0 0
52131 1 0 0 0 0
52132 1 0 0 0 0
56133 1 0 0 0 0
56134 1 0 0 0 0
56135 1 0 0 0 0
57136 1 1 0 0 0
58137 1 0 0 0 0
58138 1 0 0 0 0
60139 1 0 0 0 0
61140 1 0 0 0 0
63141 1 0 0 0 0
64142 1 0 0 0 0
65143 1 0 0 0 0
69144 1 0 0 0 0
69145 1 0 0 0 0
70146 1 6 0 0 0
71147 1 0 0 0 0
71148 1 0 0 0 0
71149 1 0 0 0 0
72150 1 0 0 0 0
72151 1 0 0 0 0
72152 1 0 0 0 0
73153 1 1 0 0 0
74154 1 0 0 0 0
74155 1 0 0 0 0
74156 1 0 0 0 0
75157 1 0 0 0 0
75158 1 0 0 0 0
75159 1 0 0 0 0
76160 1 1 0 0 0
77161 1 0 0 0 0
77162 1 0 0 0 0
77163 1 0 0 0 0
78164 1 0 0 0 0
78165 1 0 0 0 0
78166 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011376
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)\C([H])=C([H])/[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H88N8O15/c1-11-12-13-14-15-16-17-18-43(69)59-48(32(4)5)52(74)57-38(28-64)42(68)27-46(72)62-49(33(6)7)53(75)58-39(29-65)41(67)26-45(71)61-47(31(2)3)51(73)56-36-21-24-44(70)60-50(34(8)9)54(76)63(10)40(55(77)78-30-36)25-35-19-22-37(66)23-20-35/h16-17,19-24,31-34,36,38-42,47-50,64-68H,11-15,18,25-30H2,1-10H3,(H,56,73)(H,57,74)(H,58,75)(H,59,69)(H,60,70)(H,61,71)(H,62,72)/b17-16-,24-21-/t36-,38+,39+,40+,41+,42+,47+,48+,49+,50+/m1/s1
> <INCHI_KEY>
VJUFIBLXDHQEPE-QBXLHTSHSA-N
> <FORMULA>
C55H88N8O15
> <MOLECULAR_WEIGHT>
1101.35
> <EXACT_MASS>
1100.636914166
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
166
> <JCHEM_AVERAGE_POLARIZABILITY>
120.3219386957215
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3Z)-N-[(1S)-1-{[(2S,3S)-4-{[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-(propan-2-yl)-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-1,3-dihydroxybutan-2-yl]carbamoyl}-2-methylpropyl]dec-3-enamide
> <ALOGPS_LOGP>
3.98
> <JCHEM_LOGP>
1.0214492006666673
> <ALOGPS_LOGS>
-4.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.676833691887408
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.500269353547715
> <JCHEM_PKA_STRONGEST_BASIC>
-5.9583324110737275
> <JCHEM_POLAR_SURFACE_AREA>
351.46
> <JCHEM_REFRACTIVITY>
289.0835
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.10e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-N-[(1S)-1-{[(2S,3S)-4-{[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5,8-trioxo-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-1,3-dihydroxybutan-2-yl]carbamoyl}-2-methylpropyl]dec-3-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011376 (Thalassospiramide E1)
RDKit 3D
166167 0 0 0 0 0 0 0 0999 V2000
17.7262 -0.4226 2.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2571 0.5851 1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0906 -0.1075 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5556 0.6675 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9144 1.9744 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4072 1.9077 -1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1101 1.0287 -2.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3324 -0.0208 -2.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6107 -0.5033 -1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1557 -0.6152 -1.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7034 -0.4248 -2.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2572 -0.9392 -0.4308 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8590 -1.0871 -0.6535 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9743 -0.0550 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4557 0.8407 0.6577 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6122 -0.2049 -0.2644 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6274 0.7597 0.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2368 1.5978 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6907 0.7803 -1.8231 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6439 -0.0700 1.0162 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3697 -0.8490 2.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3642 0.3180 1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2821 0.8601 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3581 1.4980 -0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9323 0.6326 1.2244 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7717 1.1090 0.4522 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7806 1.7528 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9075 1.7504 2.5938 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3833 2.4349 0.8627 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 3.0761 1.7233 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3481 4.5840 1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3251 5.0534 2.4908 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7214 2.5572 1.5984 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5654 3.2695 2.4124 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1896 2.3132 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5992 1.8250 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4275 2.1680 1.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0112 0.9951 -0.9357 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3547 0.4825 -1.1617 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7604 -0.3871 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9150 -0.4853 0.9184 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9869 -1.0653 0.1267 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2935 -1.8290 1.2635 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6181 -3.2254 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1332 -3.9462 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5004 -3.5137 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7563 -3.9937 -1.9921 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4989 -2.6824 -1.4935 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9253 -2.6236 -1.2732 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.5168 -3.6924 -0.4517 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2001 -5.0227 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0368 -3.5617 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4633 -1.2531 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4063 -0.9167 -1.9814 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1507 -0.2114 -0.2540 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.6176 1.0577 -0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2871 -0.1624 1.1834 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6475 0.3473 1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9708 1.6887 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6046 2.8119 1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9324 4.0761 1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6045 4.2921 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9343 5.5609 -0.1449 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.9700 3.1664 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6439 1.9226 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8974 -1.3833 1.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7932 -1.9727 2.5634 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6271 -1.9158 1.9063 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4374 -1.1484 2.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4607 -0.1231 -2.4877 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5211 -1.3363 -2.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7913 -0.4225 -3.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2821 -0.0622 -0.3813 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0998 0.2615 -1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3948 -0.4600 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3609 -2.4621 -0.2042 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6155 -2.6624 1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1718 -3.5022 -0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7864 -0.8293 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4865 0.0543 3.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4592 -1.2279 2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6148 1.4788 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2930 0.8362 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0688 -0.5115 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7367 -1.0404 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6556 0.8445 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4403 0.0366 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0001 2.6677 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3694 2.4980 -1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9302 1.6988 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1261 2.9577 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5855 1.2897 -3.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1995 -0.6020 -3.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0573 -1.5273 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8386 0.0641 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6471 -1.0760 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6418 -1.0163 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1442 -0.9306 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2086 1.4097 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6897 2.4966 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2492 1.9091 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1766 0.7555 -2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4063 -0.9410 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8076 -0.8987 2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9331 -0.6366 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4880 0.9844 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7617 0.1439 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1732 1.8373 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5744 2.4960 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0319 2.8866 2.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3851 5.0385 1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5969 4.9705 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9719 5.1775 3.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6805 1.5134 2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5868 2.9883 3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5038 1.6807 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2101 3.2870 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2577 0.7148 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0358 1.3523 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6477 -0.9701 -0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4176 -1.7334 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4158 -3.7601 2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2692 -5.0273 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1831 -1.9192 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2771 -2.9637 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1878 -3.8380 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5117 -5.6580 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7715 -4.8516 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1111 -5.6318 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5409 -4.5311 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2937 -3.0739 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.1131 1.2885 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0011376 (Thalassospiramide E1)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 17.726 -0.423 2.680 0.00 0.00 C+0 HETATM 2 C UNK 0 18.257 0.585 1.641 0.00 0.00 C+0 HETATM 3 C UNK 0 18.091 -0.108 0.313 0.00 0.00 C+0 HETATM 4 C UNK 0 18.556 0.668 -0.849 0.00 0.00 C+0 HETATM 5 C UNK 0 17.914 1.974 -1.112 0.00 0.00 C+0 HETATM 6 C UNK 0 16.407 1.908 -1.381 0.00 0.00 C+0 HETATM 7 C UNK 0 16.110 1.029 -2.510 0.00 0.00 C+0 HETATM 8 C UNK 0 15.332 -0.021 -2.445 0.00 0.00 C+0 HETATM 9 C UNK 0 14.611 -0.503 -1.236 0.00 0.00 C+0 HETATM 10 C UNK 0 13.156 -0.615 -1.474 0.00 0.00 C+0 HETATM 11 O UNK 0 12.703 -0.425 -2.624 0.00 0.00 O+0 HETATM 12 N UNK 0 12.257 -0.939 -0.431 0.00 0.00 N+0 HETATM 13 C UNK 0 10.859 -1.087 -0.654 0.00 0.00 C+0 HETATM 14 C UNK 0 9.974 -0.055 -0.020 0.00 0.00 C+0 HETATM 15 O UNK 0 10.456 0.841 0.658 0.00 0.00 O+0 HETATM 16 N UNK 0 8.612 -0.205 -0.264 0.00 0.00 N+0 HETATM 17 C UNK 0 7.627 0.760 0.331 0.00 0.00 C+0 HETATM 18 C UNK 0 7.237 1.598 -0.846 0.00 0.00 C+0 HETATM 19 O UNK 0 6.691 0.780 -1.823 0.00 0.00 O+0 HETATM 20 C UNK 0 6.644 -0.070 1.016 0.00 0.00 C+0 HETATM 21 O UNK 0 7.370 -0.849 2.012 0.00 0.00 O+0 HETATM 22 C UNK 0 5.364 0.318 1.577 0.00 0.00 C+0 HETATM 23 C UNK 0 4.282 0.860 0.769 0.00 0.00 C+0 HETATM 24 O UNK 0 4.358 1.498 -0.293 0.00 0.00 O+0 HETATM 25 N UNK 0 2.932 0.633 1.224 0.00 0.00 N+0 HETATM 26 C UNK 0 1.772 1.109 0.452 0.00 0.00 C+0 HETATM 27 C UNK 0 0.781 1.753 1.300 0.00 0.00 C+0 HETATM 28 O UNK 0 0.908 1.750 2.594 0.00 0.00 O+0 HETATM 29 N UNK 0 -0.383 2.435 0.863 0.00 0.00 N+0 HETATM 30 C UNK 0 -1.326 3.076 1.723 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.348 4.584 1.599 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.325 5.053 2.491 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.721 2.557 1.598 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.565 3.269 2.412 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.190 2.313 0.204 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.599 1.825 0.119 0.00 0.00 C+0 HETATM 37 O UNK 0 -5.428 2.168 1.019 0.00 0.00 O+0 HETATM 38 N UNK 0 -5.011 0.995 -0.936 0.00 0.00 N+0 HETATM 39 C UNK 0 -6.355 0.483 -1.162 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.760 -0.387 0.004 0.00 0.00 C+0 HETATM 41 O UNK 0 -5.915 -0.485 0.918 0.00 0.00 O+0 HETATM 42 N UNK 0 -7.987 -1.065 0.127 0.00 0.00 N+0 HETATM 43 C UNK 0 -8.293 -1.829 1.264 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.618 -3.225 1.258 0.00 0.00 C+0 HETATM 45 C UNK 0 -9.133 -3.946 0.285 0.00 0.00 C+0 HETATM 46 C UNK 0 -9.500 -3.514 -1.020 0.00 0.00 C+0 HETATM 47 O UNK 0 -8.756 -3.994 -1.992 0.00 0.00 O+0 HETATM 48 N UNK 0 -10.499 -2.682 -1.494 0.00 0.00 N+0 HETATM 49 C UNK 0 -11.925 -2.624 -1.273 0.00 0.00 C+0 HETATM 50 C UNK 0 -12.517 -3.692 -0.452 0.00 0.00 C+0 HETATM 51 C UNK 0 -12.200 -5.023 -1.169 0.00 0.00 C+0 HETATM 52 C UNK 0 -14.037 -3.562 -0.579 0.00 0.00 C+0 HETATM 53 C UNK 0 -12.463 -1.253 -1.137 0.00 0.00 C+0 HETATM 54 O UNK 0 -13.406 -0.917 -1.981 0.00 0.00 O+0 HETATM 55 N UNK 0 -12.151 -0.211 -0.254 0.00 0.00 N+0 HETATM 56 C UNK 0 -11.618 1.058 -0.838 0.00 0.00 C+0 HETATM 57 C UNK 0 -12.287 -0.162 1.183 0.00 0.00 C+0 HETATM 58 C UNK 0 -13.648 0.347 1.640 0.00 0.00 C+0 HETATM 59 C UNK 0 -13.971 1.689 1.197 0.00 0.00 C+0 HETATM 60 C UNK 0 -13.605 2.812 1.947 0.00 0.00 C+0 HETATM 61 C UNK 0 -13.932 4.076 1.483 0.00 0.00 C+0 HETATM 62 C UNK 0 -14.604 4.292 0.316 0.00 0.00 C+0 HETATM 63 O UNK 0 -14.934 5.561 -0.145 0.00 0.00 O+0 HETATM 64 C UNK 0 -14.970 3.166 -0.436 0.00 0.00 C+0 HETATM 65 C UNK 0 -14.644 1.923 0.026 0.00 0.00 C+0 HETATM 66 C UNK 0 -11.897 -1.383 1.906 0.00 0.00 C+0 HETATM 67 O UNK 0 -12.793 -1.973 2.563 0.00 0.00 O+0 HETATM 68 O UNK 0 -10.627 -1.916 1.906 0.00 0.00 O+0 HETATM 69 C UNK 0 -9.437 -1.148 2.063 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.461 -0.123 -2.488 0.00 0.00 C+0 HETATM 71 C UNK 0 -5.521 -1.336 -2.662 0.00 0.00 C+0 HETATM 72 C UNK 0 -7.791 -0.423 -3.062 0.00 0.00 C+0 HETATM 73 C UNK 0 1.282 -0.062 -0.381 0.00 0.00 C+0 HETATM 74 C UNK 0 0.100 0.262 -1.240 0.00 0.00 C+0 HETATM 75 C UNK 0 2.395 -0.460 -1.382 0.00 0.00 C+0 HETATM 76 C UNK 0 10.361 -2.462 -0.204 0.00 0.00 C+0 HETATM 77 C UNK 0 10.616 -2.662 1.280 0.00 0.00 C+0 HETATM 78 C UNK 0 11.172 -3.502 -0.928 0.00 0.00 C+0 HETATM 79 H UNK 0 16.786 -0.829 2.218 0.00 0.00 H+0 HETATM 80 H UNK 0 17.486 0.054 3.630 0.00 0.00 H+0 HETATM 81 H UNK 0 18.459 -1.228 2.766 0.00 0.00 H+0 HETATM 82 H UNK 0 17.615 1.479 1.767 0.00 0.00 H+0 HETATM 83 H UNK 0 19.293 0.836 1.874 0.00 0.00 H+0 HETATM 84 H UNK 0 17.069 -0.511 0.195 0.00 0.00 H+0 HETATM 85 H UNK 0 18.737 -1.040 0.368 0.00 0.00 H+0 HETATM 86 H UNK 0 19.656 0.845 -0.736 0.00 0.00 H+0 HETATM 87 H UNK 0 18.440 0.037 -1.776 0.00 0.00 H+0 HETATM 88 H UNK 0 18.000 2.668 -0.224 0.00 0.00 H+0 HETATM 89 H UNK 0 18.369 2.498 -1.968 0.00 0.00 H+0 HETATM 90 H UNK 0 15.930 1.699 -0.437 0.00 0.00 H+0 HETATM 91 H UNK 0 16.126 2.958 -1.672 0.00 0.00 H+0 HETATM 92 H UNK 0 16.585 1.290 -3.467 0.00 0.00 H+0 HETATM 93 H UNK 0 15.200 -0.602 -3.376 0.00 0.00 H+0 HETATM 94 H UNK 0 15.057 -1.527 -1.040 0.00 0.00 H+0 HETATM 95 H UNK 0 14.839 0.064 -0.317 0.00 0.00 H+0 HETATM 96 H UNK 0 12.647 -1.076 0.526 0.00 0.00 H+0 HETATM 97 H UNK 0 10.642 -1.016 -1.741 0.00 0.00 H+0 HETATM 98 H UNK 0 8.144 -0.931 -0.841 0.00 0.00 H+0 HETATM 99 H UNK 0 8.209 1.410 1.023 0.00 0.00 H+0 HETATM 100 H UNK 0 6.690 2.497 -0.614 0.00 0.00 H+0 HETATM 101 H UNK 0 8.249 1.909 -1.313 0.00 0.00 H+0 HETATM 102 H UNK 0 7.177 0.756 -2.668 0.00 0.00 H+0 HETATM 103 H UNK 0 6.406 -0.941 0.271 0.00 0.00 H+0 HETATM 104 H UNK 0 6.808 -0.899 2.825 0.00 0.00 H+0 HETATM 105 H UNK 0 4.933 -0.637 2.085 0.00 0.00 H+0 HETATM 106 H UNK 0 5.488 0.984 2.495 0.00 0.00 H+0 HETATM 107 H UNK 0 2.762 0.144 2.089 0.00 0.00 H+0 HETATM 108 H UNK 0 2.173 1.837 -0.288 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.574 2.496 -0.161 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.032 2.887 2.820 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.385 5.038 1.931 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.597 4.971 0.620 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.972 5.178 3.403 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.680 1.513 2.110 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.587 2.988 3.355 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.504 1.681 -0.368 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.210 3.287 -0.381 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.258 0.715 -1.639 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.036 1.352 -1.043 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.648 -0.970 -0.641 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.418 -1.733 2.009 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.416 -3.760 2.229 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.269 -5.027 0.558 0.00 0.00 H+0 HETATM 124 H UNK 0 -10.183 -1.919 -2.179 0.00 0.00 H+0 HETATM 125 H UNK 0 -12.277 -2.964 -2.334 0.00 0.00 H+0 HETATM 126 H UNK 0 -12.188 -3.838 0.562 0.00 0.00 H+0 HETATM 127 H UNK 0 -11.512 -5.658 -0.576 0.00 0.00 H+0 HETATM 128 H UNK 0 -11.771 -4.852 -2.170 0.00 0.00 H+0 HETATM 129 H UNK 0 -13.111 -5.632 -1.328 0.00 0.00 H+0 HETATM 130 H UNK 0 -14.541 -4.531 -0.592 0.00 0.00 H+0 HETATM 131 H UNK 0 -14.294 -3.074 -1.560 0.00 0.00 H+0 HETATM 132 H UNK 0 -14.419 -2.911 0.206 0.00 0.00 H+0 HETATM 133 H UNK 0 -12.113 1.289 -1.792 0.00 0.00 H+0 HETATM 134 H UNK 0 -10.521 0.971 -0.910 0.00 0.00 H+0 HETATM 135 H UNK 0 -11.809 1.917 -0.172 0.00 0.00 H+0 HETATM 136 H UNK 0 -11.600 0.632 1.617 0.00 0.00 H+0 HETATM 137 H UNK 0 -14.407 -0.388 1.266 0.00 0.00 H+0 HETATM 138 H UNK 0 -13.664 0.294 2.737 0.00 0.00 H+0 HETATM 139 H UNK 0 -13.079 2.675 2.866 0.00 0.00 H+0 HETATM 140 H UNK 0 -13.642 4.930 2.067 0.00 0.00 H+0 HETATM 141 H UNK 0 -14.222 6.000 -0.744 0.00 0.00 H+0 HETATM 142 H UNK 0 -15.499 3.300 -1.366 0.00 0.00 H+0 HETATM 143 H UNK 0 -14.927 1.042 -0.563 0.00 0.00 H+0 HETATM 144 H UNK 0 -9.227 -1.116 3.131 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.543 -0.115 1.694 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.987 0.620 -3.240 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.722 -1.708 -3.704 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.773 -2.141 -1.950 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.458 -1.031 -2.639 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.641 0.152 -2.701 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.998 -1.509 -2.858 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.715 -0.389 -4.186 0.00 0.00 H+0 HETATM 153 H UNK 0 1.094 -0.971 0.203 0.00 0.00 H+0 HETATM 154 H UNK 0 0.258 1.161 -1.861 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.848 0.226 -0.710 0.00 0.00 H+0 HETATM 156 H UNK 0 0.064 -0.584 -2.017 0.00 0.00 H+0 HETATM 157 H UNK 0 3.235 -0.927 -0.885 0.00 0.00 H+0 HETATM 158 H UNK 0 1.944 -1.222 -2.087 0.00 0.00 H+0 HETATM 159 H UNK 0 2.637 0.407 -2.000 0.00 0.00 H+0 HETATM 160 H UNK 0 9.314 -2.546 -0.467 0.00 0.00 H+0 HETATM 161 H UNK 0 10.305 -3.696 1.524 0.00 0.00 H+0 HETATM 162 H UNK 0 9.977 -1.988 1.894 0.00 0.00 H+0 HETATM 163 H UNK 0 11.689 -2.603 1.490 0.00 0.00 H+0 HETATM 164 H UNK 0 11.035 -3.429 -2.013 0.00 0.00 H+0 HETATM 165 H UNK 0 12.242 -3.405 -0.654 0.00 0.00 H+0 HETATM 166 H UNK 0 10.749 -4.493 -0.607 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 82 83 CONECT 3 2 4 84 85 CONECT 4 3 5 86 87 CONECT 5 4 6 88 89 CONECT 6 5 7 90 91 CONECT 7 6 8 92 CONECT 8 7 9 93 CONECT 9 8 10 94 95 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 96 CONECT 13 12 14 76 97 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 98 CONECT 17 16 18 20 99 CONECT 18 17 19 100 101 CONECT 19 18 102 CONECT 20 17 21 22 103 CONECT 21 20 104 CONECT 22 20 23 105 106 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 107 CONECT 26 25 27 73 108 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 109 CONECT 30 29 31 33 110 CONECT 31 30 32 111 112 CONECT 32 31 113 CONECT 33 30 34 35 114 CONECT 34 33 115 CONECT 35 33 36 116 117 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 118 CONECT 39 38 40 70 119 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 120 CONECT 43 42 44 69 121 CONECT 44 43 45 122 CONECT 45 44 46 123 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 124 CONECT 49 48 50 53 125 CONECT 50 49 51 52 126 CONECT 51 50 127 128 129 CONECT 52 50 130 131 132 CONECT 53 49 54 55 CONECT 54 53 CONECT 55 53 56 57 CONECT 56 55 133 134 135 CONECT 57 55 58 66 136 CONECT 58 57 59 137 138 CONECT 59 58 60 65 CONECT 60 59 61 139 CONECT 61 60 62 140 CONECT 62 61 63 64 CONECT 63 62 141 CONECT 64 62 65 142 CONECT 65 64 59 143 CONECT 66 57 67 68 CONECT 67 66 CONECT 68 66 69 CONECT 69 68 43 144 145 CONECT 70 39 71 72 146 CONECT 71 70 147 148 149 CONECT 72 70 150 151 152 CONECT 73 26 74 75 153 CONECT 74 73 154 155 156 CONECT 75 73 157 158 159 CONECT 76 13 77 78 160 CONECT 77 76 161 162 163 CONECT 78 76 164 165 166 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 2 CONECT 83 2 CONECT 84 3 CONECT 85 3 CONECT 86 4 CONECT 87 4 CONECT 88 5 CONECT 89 5 CONECT 90 6 CONECT 91 6 CONECT 92 7 CONECT 93 8 CONECT 94 9 CONECT 95 9 CONECT 96 12 CONECT 97 13 CONECT 98 16 CONECT 99 17 CONECT 100 18 CONECT 101 18 CONECT 102 19 CONECT 103 20 CONECT 104 21 CONECT 105 22 CONECT 106 22 CONECT 107 25 CONECT 108 26 CONECT 109 29 CONECT 110 30 CONECT 111 31 CONECT 112 31 CONECT 113 32 CONECT 114 33 CONECT 115 34 CONECT 116 35 CONECT 117 35 CONECT 118 38 CONECT 119 39 CONECT 120 42 CONECT 121 43 CONECT 122 44 CONECT 123 45 CONECT 124 48 CONECT 125 49 CONECT 126 50 CONECT 127 51 CONECT 128 51 CONECT 129 51 CONECT 130 52 CONECT 131 52 CONECT 132 52 CONECT 133 56 CONECT 134 56 CONECT 135 56 CONECT 136 57 CONECT 137 58 CONECT 138 58 CONECT 139 60 CONECT 140 61 CONECT 141 63 CONECT 142 64 CONECT 143 65 CONECT 144 69 CONECT 145 69 CONECT 146 70 CONECT 147 71 CONECT 148 71 CONECT 149 71 CONECT 150 72 CONECT 151 72 CONECT 152 72 CONECT 153 73 CONECT 154 74 CONECT 155 74 CONECT 156 74 CONECT 157 75 CONECT 158 75 CONECT 159 75 CONECT 160 76 CONECT 161 77 CONECT 162 77 CONECT 163 77 CONECT 164 78 CONECT 165 78 CONECT 166 78 MASTER 0 0 0 0 0 0 0 0 166 0 334 0 END SMILES for NP0011376 (Thalassospiramide E1)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)\C([H])=C([H])/[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0011376 (Thalassospiramide E1)InChI=1S/C55H88N8O15/c1-11-12-13-14-15-16-17-18-43(69)59-48(32(4)5)52(74)57-38(28-64)42(68)27-46(72)62-49(33(6)7)53(75)58-39(29-65)41(67)26-45(71)61-47(31(2)3)51(73)56-36-21-24-44(70)60-50(34(8)9)54(76)63(10)40(55(77)78-30-36)25-35-19-22-37(66)23-20-35/h16-17,19-24,31-34,36,38-42,47-50,64-68H,11-15,18,25-30H2,1-10H3,(H,56,73)(H,57,74)(H,58,75)(H,59,69)(H,60,70)(H,61,71)(H,62,72)/b17-16-,24-21-/t36-,38+,39+,40+,41+,42+,47+,48+,49+,50+/m1/s1 3D Structure for NP0011376 (Thalassospiramide E1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H88N8O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1101.3500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1100.63691 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3Z)-N-[(1S)-1-{[(2S,3S)-4-{[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-(propan-2-yl)-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-1,3-dihydroxybutan-2-yl]carbamoyl}-2-methylpropyl]dec-3-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3Z)-N-[(1S)-1-{[(2S,3S)-4-{[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5,8-trioxo-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-1,3-dihydroxybutan-2-yl]carbamoyl}-2-methylpropyl]dec-3-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC\C=C/CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1COC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@@H](NC(=O)\C=C/1)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H88N8O15/c1-11-12-13-14-15-16-17-18-43(69)59-48(32(4)5)52(74)57-38(28-64)42(68)27-46(72)62-49(33(6)7)53(75)58-39(29-65)41(67)26-45(71)61-47(31(2)3)51(73)56-36-21-24-44(70)60-50(34(8)9)54(76)63(10)40(55(77)78-30-36)25-35-19-22-37(66)23-20-35/h16-17,19-24,31-34,36,38-42,47-50,64-68H,11-15,18,25-30H2,1-10H3,(H,56,73)(H,57,74)(H,58,75)(H,59,69)(H,60,70)(H,61,71)(H,62,72)/b17-16-,24-21-/t36-,38+,39+,40+,41+,42+,47+,48+,49+,50+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VJUFIBLXDHQEPE-QBXLHTSHSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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