Showing NP-Card for Portoamide D (NP0009274)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:40:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:02:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009274 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Portoamide D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Portoamide D is found in Oscillatoria. It was first documented in 2010 (PMID: 20534563). Based on a literature review very few articles have been published on Portoamide D. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0009274 (Portoamide D)
Mrv1652307012120313D
185189 0 0 0 0 999 V2000
5.0435 7.0311 2.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1379 6.1982 1.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3643 5.1084 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5178 4.3732 0.2865 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6347 2.9603 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8851 2.3553 -0.6365 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6261 2.1739 1.0262 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9658 2.7933 0.9593 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5889 2.7800 -0.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4829 0.7935 0.7421 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4010 -0.2536 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4094 -1.1223 1.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3326 -0.5409 -0.5206 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8008 -0.4686 -0.1868 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2431 -1.4134 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6292 -0.7497 -1.4562 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1042 -0.6504 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0754 -1.7570 -1.2833 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3515 -2.8927 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3005 -3.0787 -1.7683 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5245 -3.9913 -0.0433 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9480 -4.4417 0.1116 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0068 -5.9270 -0.2293 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8600 -5.9679 -1.2561 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8676 -5.2211 -0.4651 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5442 -5.5937 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8807 -6.2982 -0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8190 -5.2359 1.0916 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7716 -5.5173 2.2400 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1726 -6.7494 2.9277 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6997 -6.4485 2.7684 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6621 -6.0704 1.3405 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6916 -6.4405 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4070 -7.6878 0.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9598 -5.5119 -0.5179 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3729 -6.0940 -0.7014 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5856 -5.4602 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4584 -6.1108 0.2522 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9325 -4.0735 -0.8504 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2721 -4.1342 -2.3279 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4416 -5.0589 -2.5173 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7942 -5.1390 -3.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8779 -5.9114 -4.4406 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1157 -4.5001 -4.7862 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0809 -3.6286 -0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2941 -2.3391 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7278 -2.3058 1.6387 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0434 -1.0868 -0.3190 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9026 -0.4267 0.1548 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1984 -0.1088 -0.1873 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5476 -0.8294 -0.2645 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7224 -1.5352 -1.5637 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6776 -0.5680 -2.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7776 -2.5403 -1.7080 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1917 -2.2342 -1.5171 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7366 -1.2207 -2.3032 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8584 -2.4179 -0.2007 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2194 -3.4354 0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0692 -1.2088 0.6346 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7901 -1.4925 1.9425 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0682 -2.4494 2.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2014 -1.9718 1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1602 0.6131 1.0652 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9559 1.9749 1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0075 2.2690 2.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6767 3.0644 0.7122 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4007 2.9272 -0.5714 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8609 4.3931 -0.7681 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0107 5.2198 0.1772 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8989 4.2737 0.4066 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4889 4.3784 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0669 5.2747 1.1961 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5638 3.5943 -0.4609 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6881 3.7964 -1.9318 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4684 5.0755 -2.5683 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2919 6.2380 -2.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 6.5024 -2.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2473 7.6223 -2.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8275 8.5274 -1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6443 8.2795 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9183 7.1587 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1943 3.5304 -0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6957 4.4379 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5406 5.0011 -0.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9326 4.9523 1.8873 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0260 6.4541 1.8372 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9727 7.0302 3.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0703 6.9572 1.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 4.3157 2.4723 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4177 4.7628 2.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9256 4.9138 3.7376 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4658 8.0158 2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6145 6.5936 3.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9644 7.2057 3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8397 6.4926 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5397 4.9593 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2449 2.3880 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8714 3.8929 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6161 2.3999 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5617 2.9581 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4313 0.4957 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2314 0.3437 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1023 0.5855 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9035 -0.8248 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8823 -2.2245 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4558 -1.9255 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4834 -1.8023 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4292 -0.0069 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4396 0.4070 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6588 -1.2611 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3526 -0.9564 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5521 -1.7148 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0317 -3.7265 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2638 -4.2943 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6354 -3.9642 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9593 -6.2064 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7890 -6.5627 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6038 -7.0119 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1882 -5.4156 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5587 -4.1622 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8289 -4.7006 2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7743 -5.8833 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3847 -7.6747 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4110 -6.7660 4.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1633 -7.3783 2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3937 -5.5755 3.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3765 -5.4263 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8805 -4.4817 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3798 -7.0797 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0289 -3.4571 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3760 -3.1454 -2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3728 -4.6204 -2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1192 -6.0819 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3067 -4.7990 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5721 -5.4613 -5.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0140 -6.9109 -4.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8428 -4.3606 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8885 -1.2747 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5127 0.0781 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1427 0.5332 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3077 0.0079 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7034 -1.5020 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7154 -2.0877 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5206 -0.0566 -2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5942 -3.1119 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5256 -3.3772 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6986 -3.1723 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6357 -1.3598 -3.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9120 -2.8620 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3517 -3.1595 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6586 -0.4438 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1365 -0.7159 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8422 -0.5135 2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2357 -3.5037 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4844 -2.2679 3.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9773 -2.1692 2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6005 -1.5654 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8398 -1.5616 2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2754 -3.0682 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3130 -0.0611 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4705 3.4772 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3390 2.3473 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7899 2.7270 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6848 4.7456 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9370 4.5048 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7236 6.1919 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6021 5.3267 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9829 2.5302 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6770 3.3911 -2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9587 3.0513 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 4.9144 -3.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4019 5.4367 -2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8410 5.8150 -3.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1757 7.7902 -3.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4153 9.4206 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2975 8.9825 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9934 6.9795 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2511 2.5498 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1045 4.7375 2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1056 6.8302 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6748 6.5542 3.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1059 8.1209 3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0936 6.8986 3.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2895 7.8665 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9104 3.3557 2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
13 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 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 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
39 45 1 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
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 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
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
50 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
73 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
85 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 3 1 0 0 0 0
25 21 1 0 0 0 0
32 28 1 0 0 0 0
70 66 1 0 0 0 0
81 76 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
2 95 1 0 0 0 0
4 96 1 0 0 0 0
7 97 1 1 0 0 0
8 98 1 0 0 0 0
8 99 1 0 0 0 0
9100 1 0 0 0 0
10101 1 0 0 0 0
13102 1 6 0 0 0
14103 1 1 0 0 0
15104 1 0 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
16107 1 0 0 0 0
16108 1 0 0 0 0
17109 1 0 0 0 0
17110 1 0 0 0 0
17111 1 0 0 0 0
18112 1 0 0 0 0
21113 1 1 0 0 0
22114 1 0 0 0 0
22115 1 0 0 0 0
23116 1 0 0 0 0
23117 1 0 0 0 0
24118 1 0 0 0 0
24119 1 0 0 0 0
28120 1 6 0 0 0
29121 1 0 0 0 0
29122 1 0 0 0 0
30123 1 0 0 0 0
30124 1 0 0 0 0
31125 1 0 0 0 0
31126 1 0 0 0 0
35127 1 0 0 0 0
35128 1 0 0 0 0
36129 1 0 0 0 0
39130 1 6 0 0 0
40131 1 0 0 0 0
40132 1 0 0 0 0
41133 1 0 0 0 0
41134 1 0 0 0 0
43135 1 0 0 0 0
43136 1 0 0 0 0
45137 1 0 0 0 0
48138 1 6 0 0 0
49139 1 0 0 0 0
50140 1 6 0 0 0
51141 1 0 0 0 0
51142 1 0 0 0 0
52143 1 6 0 0 0
53144 1 0 0 0 0
54145 1 0 0 0 0
54146 1 0 0 0 0
55147 1 6 0 0 0
56148 1 0 0 0 0
57149 1 6 0 0 0
58150 1 0 0 0 0
59151 1 0 0 0 0
59152 1 0 0 0 0
60153 1 1 0 0 0
61154 1 0 0 0 0
61155 1 0 0 0 0
61156 1 0 0 0 0
62157 1 0 0 0 0
62158 1 0 0 0 0
62159 1 0 0 0 0
63160 1 0 0 0 0
66161 1 1 0 0 0
67162 1 0 0 0 0
67163 1 0 0 0 0
68164 1 0 0 0 0
68165 1 0 0 0 0
69166 1 0 0 0 0
69167 1 0 0 0 0
73168 1 6 0 0 0
74169 1 0 0 0 0
74170 1 0 0 0 0
75171 1 0 0 0 0
75172 1 0 0 0 0
77173 1 0 0 0 0
78174 1 0 0 0 0
79175 1 0 0 0 0
80176 1 0 0 0 0
81177 1 0 0 0 0
82178 1 0 0 0 0
85179 1 1 0 0 0
86180 1 6 0 0 0
87181 1 0 0 0 0
87182 1 0 0 0 0
87183 1 0 0 0 0
88184 1 0 0 0 0
89185 1 0 0 0 0
M END
3D MOL for NP0009274 (Portoamide D)
RDKit 3D
185189 0 0 0 0 0 0 0 0999 V2000
5.0435 7.0311 2.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1379 6.1982 1.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3643 5.1084 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5178 4.3732 0.2865 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6347 2.9603 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8851 2.3553 -0.6365 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6261 2.1739 1.0262 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9658 2.7933 0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5889 2.7800 -0.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4829 0.7935 0.7421 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4010 -0.2536 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4094 -1.1223 1.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3326 -0.5409 -0.5206 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8008 -0.4686 -0.1868 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2431 -1.4134 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6292 -0.7497 -1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1042 -0.6504 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0754 -1.7570 -1.2833 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3515 -2.8927 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3005 -3.0787 -1.7683 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5245 -3.9913 -0.0433 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9480 -4.4417 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0068 -5.9270 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8600 -5.9679 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8676 -5.2211 -0.4651 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5442 -5.5937 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8807 -6.2982 -0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8190 -5.2359 1.0916 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7716 -5.5173 2.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1726 -6.7494 2.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 -6.4485 2.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6621 -6.0704 1.3405 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6916 -6.4405 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4070 -7.6878 0.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9598 -5.5119 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3729 -6.0940 -0.7014 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5856 -5.4602 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4584 -6.1108 0.2522 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9325 -4.0735 -0.8504 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2721 -4.1342 -2.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4416 -5.0589 -2.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7942 -5.1390 -3.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8779 -5.9114 -4.4406 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1157 -4.5001 -4.7862 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0809 -3.6286 -0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2941 -2.3391 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7278 -2.3058 1.6387 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0434 -1.0868 -0.3190 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9026 -0.4267 0.1548 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1984 -0.1088 -0.1873 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5476 -0.8294 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7224 -1.5352 -1.5637 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6776 -0.5680 -2.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7776 -2.5403 -1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1917 -2.2342 -1.5171 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7366 -1.2207 -2.3032 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8584 -2.4179 -0.2007 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2194 -3.4354 0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0692 -1.2088 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7901 -1.4925 1.9425 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0682 -2.4494 2.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2014 -1.9718 1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1602 0.6131 1.0652 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9559 1.9749 1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0075 2.2690 2.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6767 3.0644 0.7122 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4007 2.9272 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8609 4.3931 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0107 5.2198 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8989 4.2737 0.4066 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4889 4.3784 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0669 5.2747 1.1961 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5638 3.5943 -0.4609 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6881 3.7964 -1.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4684 5.0755 -2.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2919 6.2380 -2.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 6.5024 -2.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2473 7.6223 -2.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8275 8.5274 -1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6443 8.2795 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9183 7.1587 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1943 3.5304 -0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6957 4.4379 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5406 5.0011 -0.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9326 4.9523 1.8873 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0260 6.4541 1.8372 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9727 7.0302 3.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0703 6.9572 1.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 4.3157 2.4723 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4177 4.7628 2.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9256 4.9138 3.7376 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4658 8.0158 2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6145 6.5936 3.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9644 7.2057 3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8397 6.4926 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5397 4.9593 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2449 2.3880 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8714 3.8929 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6161 2.3999 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5617 2.9581 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4313 0.4957 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2314 0.3437 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1023 0.5855 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9035 -0.8248 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8823 -2.2245 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4558 -1.9255 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4834 -1.8023 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4292 -0.0069 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4396 0.4070 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6588 -1.2611 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3526 -0.9564 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5521 -1.7148 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0317 -3.7265 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2638 -4.2943 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6354 -3.9642 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9593 -6.2064 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7890 -6.5627 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6038 -7.0119 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1882 -5.4156 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5587 -4.1622 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8289 -4.7006 2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7743 -5.8833 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3847 -7.6747 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4110 -6.7660 4.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1633 -7.3783 2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3937 -5.5755 3.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3765 -5.4263 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8805 -4.4817 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3798 -7.0797 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0289 -3.4571 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3760 -3.1454 -2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3728 -4.6204 -2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1192 -6.0819 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3067 -4.7990 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5721 -5.4613 -5.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0140 -6.9109 -4.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8428 -4.3606 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8885 -1.2747 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5127 0.0781 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1427 0.5332 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3077 0.0079 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7034 -1.5020 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7154 -2.0877 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5206 -0.0566 -2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5942 -3.1119 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5256 -3.3772 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6986 -3.1723 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6357 -1.3598 -3.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9120 -2.8620 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3517 -3.1595 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6586 -0.4438 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1365 -0.7159 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8422 -0.5135 2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2357 -3.5037 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4844 -2.2679 3.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9773 -2.1692 2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6005 -1.5654 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8398 -1.5616 2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2754 -3.0682 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3130 -0.0611 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4705 3.4772 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3390 2.3473 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7899 2.7270 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6848 4.7456 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9370 4.5048 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7236 6.1919 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6021 5.3267 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9829 2.5302 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6770 3.3911 -2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9587 3.0513 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 4.9144 -3.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4019 5.4367 -2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8410 5.8150 -3.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1757 7.7902 -3.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4153 9.4206 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2975 8.9825 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9934 6.9795 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2511 2.5498 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1045 4.7375 2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1056 6.8302 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6748 6.5542 3.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1059 8.1209 3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0936 6.8986 3.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2895 7.8665 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9104 3.3557 2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
7 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
13 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 2 0
39 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
50 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 2 0
77 78 1 0
78 79 2 0
79 80 1 0
80 81 2 0
73 82 1 0
82 83 1 0
83 84 2 0
83 85 1 0
85 86 1 0
86 87 1 0
86 88 1 0
85 89 1 0
89 90 1 0
90 91 2 0
90 3 1 0
25 21 1 0
32 28 1 0
70 66 1 0
81 76 1 0
1 92 1 0
1 93 1 0
1 94 1 0
2 95 1 0
4 96 1 0
7 97 1 1
8 98 1 0
8 99 1 0
9100 1 0
10101 1 0
13102 1 6
14103 1 1
15104 1 0
15105 1 0
15106 1 0
16107 1 0
16108 1 0
17109 1 0
17110 1 0
17111 1 0
18112 1 0
21113 1 1
22114 1 0
22115 1 0
23116 1 0
23117 1 0
24118 1 0
24119 1 0
28120 1 6
29121 1 0
29122 1 0
30123 1 0
30124 1 0
31125 1 0
31126 1 0
35127 1 0
35128 1 0
36129 1 0
39130 1 6
40131 1 0
40132 1 0
41133 1 0
41134 1 0
43135 1 0
43136 1 0
45137 1 0
48138 1 6
49139 1 0
50140 1 6
51141 1 0
51142 1 0
52143 1 6
53144 1 0
54145 1 0
54146 1 0
55147 1 6
56148 1 0
57149 1 6
58150 1 0
59151 1 0
59152 1 0
60153 1 1
61154 1 0
61155 1 0
61156 1 0
62157 1 0
62158 1 0
62159 1 0
63160 1 0
66161 1 1
67162 1 0
67163 1 0
68164 1 0
68165 1 0
69166 1 0
69167 1 0
73168 1 6
74169 1 0
74170 1 0
75171 1 0
75172 1 0
77173 1 0
78174 1 0
79175 1 0
80176 1 0
81177 1 0
82178 1 0
85179 1 1
86180 1 6
87181 1 0
87182 1 0
87183 1 0
88184 1 0
89185 1 0
M END
3D SDF for NP0009274 (Portoamide D)
Mrv1652307012120313D
185189 0 0 0 0 999 V2000
5.0435 7.0311 2.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1379 6.1982 1.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3643 5.1084 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5178 4.3732 0.2865 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6347 2.9603 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8851 2.3553 -0.6365 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6261 2.1739 1.0262 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9658 2.7933 0.9593 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5889 2.7800 -0.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4829 0.7935 0.7421 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4010 -0.2536 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4094 -1.1223 1.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3326 -0.5409 -0.5206 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8008 -0.4686 -0.1868 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2431 -1.4134 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6292 -0.7497 -1.4562 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1042 -0.6504 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0754 -1.7570 -1.2833 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3515 -2.8927 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3005 -3.0787 -1.7683 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5245 -3.9913 -0.0433 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9480 -4.4417 0.1116 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0068 -5.9270 -0.2293 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8600 -5.9679 -1.2561 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8676 -5.2211 -0.4651 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5442 -5.5937 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8807 -6.2982 -0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8190 -5.2359 1.0916 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7716 -5.5173 2.2400 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1726 -6.7494 2.9277 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6997 -6.4485 2.7684 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6621 -6.0704 1.3405 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6916 -6.4405 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4070 -7.6878 0.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9598 -5.5119 -0.5179 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3729 -6.0940 -0.7014 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5856 -5.4602 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4584 -6.1108 0.2522 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9325 -4.0735 -0.8504 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2721 -4.1342 -2.3279 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4416 -5.0589 -2.5173 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7942 -5.1390 -3.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8779 -5.9114 -4.4406 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1157 -4.5001 -4.7862 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0809 -3.6286 -0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2941 -2.3391 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7278 -2.3058 1.6387 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0434 -1.0868 -0.3190 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9026 -0.4267 0.1548 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1984 -0.1088 -0.1873 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5476 -0.8294 -0.2645 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7224 -1.5352 -1.5637 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6776 -0.5680 -2.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7776 -2.5403 -1.7080 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1917 -2.2342 -1.5171 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7366 -1.2207 -2.3032 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8584 -2.4179 -0.2007 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2194 -3.4354 0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0692 -1.2088 0.6346 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7901 -1.4925 1.9425 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0682 -2.4494 2.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2014 -1.9718 1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1602 0.6131 1.0652 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9559 1.9749 1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0075 2.2690 2.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6767 3.0644 0.7122 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4007 2.9272 -0.5714 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8609 4.3931 -0.7681 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0107 5.2198 0.1772 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8989 4.2737 0.4066 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4889 4.3784 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0669 5.2747 1.1961 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5638 3.5943 -0.4609 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6881 3.7964 -1.9318 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4684 5.0755 -2.5683 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2919 6.2380 -2.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 6.5024 -2.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2473 7.6223 -2.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8275 8.5274 -1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6443 8.2795 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9183 7.1587 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1943 3.5304 -0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6957 4.4379 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5406 5.0011 -0.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9326 4.9523 1.8873 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0260 6.4541 1.8372 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9727 7.0302 3.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0703 6.9572 1.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 4.3157 2.4723 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4177 4.7628 2.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9256 4.9138 3.7376 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4658 8.0158 2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6145 6.5936 3.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9644 7.2057 3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8397 6.4926 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5397 4.9593 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2449 2.3880 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8714 3.8929 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6161 2.3999 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5617 2.9581 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4313 0.4957 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2314 0.3437 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1023 0.5855 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9035 -0.8248 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8823 -2.2245 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4558 -1.9255 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4834 -1.8023 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4292 -0.0069 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4396 0.4070 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6588 -1.2611 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3526 -0.9564 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5521 -1.7148 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0317 -3.7265 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2638 -4.2943 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6354 -3.9642 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9593 -6.2064 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7890 -6.5627 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6038 -7.0119 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1882 -5.4156 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5587 -4.1622 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8289 -4.7006 2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7743 -5.8833 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3847 -7.6747 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4110 -6.7660 4.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1633 -7.3783 2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3937 -5.5755 3.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3765 -5.4263 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8805 -4.4817 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3798 -7.0797 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0289 -3.4571 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3760 -3.1454 -2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3728 -4.6204 -2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1192 -6.0819 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3067 -4.7990 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5721 -5.4613 -5.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0140 -6.9109 -4.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8428 -4.3606 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8885 -1.2747 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5127 0.0781 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1427 0.5332 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3077 0.0079 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7034 -1.5020 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7154 -2.0877 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5206 -0.0566 -2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5942 -3.1119 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5256 -3.3772 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6986 -3.1723 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6357 -1.3598 -3.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9120 -2.8620 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3517 -3.1595 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6586 -0.4438 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1365 -0.7159 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8422 -0.5135 2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2357 -3.5037 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4844 -2.2679 3.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9773 -2.1692 2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6005 -1.5654 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8398 -1.5616 2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2754 -3.0682 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3130 -0.0611 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4705 3.4772 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3390 2.3473 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7899 2.7270 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6848 4.7456 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9370 4.5048 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7236 6.1919 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6021 5.3267 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9829 2.5302 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6770 3.3911 -2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9587 3.0513 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 4.9144 -3.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4019 5.4367 -2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8410 5.8150 -3.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1757 7.7902 -3.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4153 9.4206 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2975 8.9825 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9934 6.9795 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2511 2.5498 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1045 4.7375 2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1056 6.8302 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6748 6.5542 3.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1059 8.1209 3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0936 6.8986 3.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2895 7.8665 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9104 3.3557 2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
13 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 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 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
39 45 1 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
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 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
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
50 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
73 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
85 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 3 1 0 0 0 0
25 21 1 0 0 0 0
32 28 1 0 0 0 0
70 66 1 0 0 0 0
81 76 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
2 95 1 0 0 0 0
4 96 1 0 0 0 0
7 97 1 1 0 0 0
8 98 1 0 0 0 0
8 99 1 0 0 0 0
9100 1 0 0 0 0
10101 1 0 0 0 0
13102 1 6 0 0 0
14103 1 1 0 0 0
15104 1 0 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
16107 1 0 0 0 0
16108 1 0 0 0 0
17109 1 0 0 0 0
17110 1 0 0 0 0
17111 1 0 0 0 0
18112 1 0 0 0 0
21113 1 1 0 0 0
22114 1 0 0 0 0
22115 1 0 0 0 0
23116 1 0 0 0 0
23117 1 0 0 0 0
24118 1 0 0 0 0
24119 1 0 0 0 0
28120 1 6 0 0 0
29121 1 0 0 0 0
29122 1 0 0 0 0
30123 1 0 0 0 0
30124 1 0 0 0 0
31125 1 0 0 0 0
31126 1 0 0 0 0
35127 1 0 0 0 0
35128 1 0 0 0 0
36129 1 0 0 0 0
39130 1 6 0 0 0
40131 1 0 0 0 0
40132 1 0 0 0 0
41133 1 0 0 0 0
41134 1 0 0 0 0
43135 1 0 0 0 0
43136 1 0 0 0 0
45137 1 0 0 0 0
48138 1 6 0 0 0
49139 1 0 0 0 0
50140 1 6 0 0 0
51141 1 0 0 0 0
51142 1 0 0 0 0
52143 1 6 0 0 0
53144 1 0 0 0 0
54145 1 0 0 0 0
54146 1 0 0 0 0
55147 1 6 0 0 0
56148 1 0 0 0 0
57149 1 6 0 0 0
58150 1 0 0 0 0
59151 1 0 0 0 0
59152 1 0 0 0 0
60153 1 1 0 0 0
61154 1 0 0 0 0
61155 1 0 0 0 0
61156 1 0 0 0 0
62157 1 0 0 0 0
62158 1 0 0 0 0
62159 1 0 0 0 0
63160 1 0 0 0 0
66161 1 1 0 0 0
67162 1 0 0 0 0
67163 1 0 0 0 0
68164 1 0 0 0 0
68165 1 0 0 0 0
69166 1 0 0 0 0
69167 1 0 0 0 0
73168 1 6 0 0 0
74169 1 0 0 0 0
74170 1 0 0 0 0
75171 1 0 0 0 0
75172 1 0 0 0 0
77173 1 0 0 0 0
78174 1 0 0 0 0
79175 1 0 0 0 0
80176 1 0 0 0 0
81177 1 0 0 0 0
82178 1 0 0 0 0
85179 1 1 0 0 0
86180 1 6 0 0 0
87181 1 0 0 0 0
87182 1 0 0 0 0
87183 1 0 0 0 0
88184 1 0 0 0 0
89185 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009274
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]3([H])N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]4([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C1=O)=C(\[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H94N12O18/c1-7-33(5)49-57(87)68-41(31-74)54(84)64-37(8-2)53(83)70-50(34(6)75)58(88)66-39(21-20-35-15-10-9-11-16-35)60(90)72-25-12-17-42(72)55(85)67-40(28-36(76)29-46(78)45(77)27-32(3)4)51(81)59(89)65-38(22-23-47(62)79)52(82)63-30-48(80)71-24-14-19-44(71)61(91)73-26-13-18-43(73)56(86)69-49/h8-11,15-16,32-34,36,38-46,49-51,74-78,81H,7,12-14,17-31H2,1-6H3,(H2,62,79)(H,63,82)(H,64,84)(H,65,89)(H,66,88)(H,67,85)(H,68,87)(H,69,86)(H,70,83)/b37-8+/t33-,34+,36-,38+,39+,40+,41-,42-,43-,44-,45-,46-,49+,50-,51+/m0/s1
> <INCHI_KEY>
OCPKVHKLLYWOOG-FIAGRJNLSA-N
> <FORMULA>
C61H94N12O18
> <MOLECULAR_WEIGHT>
1283.489
> <EXACT_MASS>
1282.680904235
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
185
> <JCHEM_AVERAGE_POLARIZABILITY>
134.18364506311724
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3S,12R,15R,16R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-16-[(2S,5S)-2,4,5-trihydroxy-7-methyloctyl]-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-12-yl]propanamide
> <ALOGPS_LOGP>
-0.21
> <JCHEM_LOGP>
-5.861710912333331
> <ALOGPS_LOGS>
-3.27
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.728040752901753
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.31618720099062
> <JCHEM_PKA_STRONGEST_BASIC>
-3.8604174149160153
> <JCHEM_POLAR_SURFACE_AREA>
458.2
> <JCHEM_REFRACTIVITY>
325.12710000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.82e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,12R,15R,16R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-16-[(2S,5S)-2,4,5-trihydroxy-7-methyloctyl]-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-12-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009274 (Portoamide D)
RDKit 3D
185189 0 0 0 0 0 0 0 0999 V2000
5.0435 7.0311 2.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1379 6.1982 1.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3643 5.1084 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5178 4.3732 0.2865 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6347 2.9603 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8851 2.3553 -0.6365 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6261 2.1739 1.0262 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9658 2.7933 0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5889 2.7800 -0.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4829 0.7935 0.7421 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4010 -0.2536 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4094 -1.1223 1.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3326 -0.5409 -0.5206 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8008 -0.4686 -0.1868 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2431 -1.4134 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6292 -0.7497 -1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1042 -0.6504 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0754 -1.7570 -1.2833 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3515 -2.8927 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3005 -3.0787 -1.7683 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5245 -3.9913 -0.0433 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9480 -4.4417 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0068 -5.9270 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8600 -5.9679 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8676 -5.2211 -0.4651 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5442 -5.5937 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8807 -6.2982 -0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8190 -5.2359 1.0916 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7716 -5.5173 2.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1726 -6.7494 2.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 -6.4485 2.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6621 -6.0704 1.3405 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6916 -6.4405 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4070 -7.6878 0.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9598 -5.5119 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3729 -6.0940 -0.7014 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5856 -5.4602 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4584 -6.1108 0.2522 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9325 -4.0735 -0.8504 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2721 -4.1342 -2.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4416 -5.0589 -2.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7942 -5.1390 -3.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8779 -5.9114 -4.4406 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1157 -4.5001 -4.7862 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0809 -3.6286 -0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2941 -2.3391 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7278 -2.3058 1.6387 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0434 -1.0868 -0.3190 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9026 -0.4267 0.1548 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1984 -0.1088 -0.1873 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5476 -0.8294 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7224 -1.5352 -1.5637 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6776 -0.5680 -2.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7776 -2.5403 -1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1917 -2.2342 -1.5171 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7366 -1.2207 -2.3032 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8584 -2.4179 -0.2007 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2194 -3.4354 0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0692 -1.2088 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7901 -1.4925 1.9425 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0682 -2.4494 2.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2014 -1.9718 1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1602 0.6131 1.0652 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9559 1.9749 1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0075 2.2690 2.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6767 3.0644 0.7122 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4007 2.9272 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8609 4.3931 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0107 5.2198 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8989 4.2737 0.4066 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4889 4.3784 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0669 5.2747 1.1961 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5638 3.5943 -0.4609 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6881 3.7964 -1.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4684 5.0755 -2.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2919 6.2380 -2.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 6.5024 -2.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2473 7.6223 -2.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8275 8.5274 -1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6443 8.2795 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9183 7.1587 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1943 3.5304 -0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6957 4.4379 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5406 5.0011 -0.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9326 4.9523 1.8873 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0260 6.4541 1.8372 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9727 7.0302 3.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0703 6.9572 1.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 4.3157 2.4723 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4177 4.7628 2.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9256 4.9138 3.7376 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4658 8.0158 2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6145 6.5936 3.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9644 7.2057 3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8397 6.4926 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5397 4.9593 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2449 2.3880 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8714 3.8929 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6161 2.3999 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5617 2.9581 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4313 0.4957 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2314 0.3437 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1023 0.5855 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9035 -0.8248 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8823 -2.2245 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4558 -1.9255 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4834 -1.8023 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4292 -0.0069 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4396 0.4070 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6588 -1.2611 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3526 -0.9564 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5521 -1.7148 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0317 -3.7265 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2638 -4.2943 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6354 -3.9642 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9593 -6.2064 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7890 -6.5627 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6038 -7.0119 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1882 -5.4156 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5587 -4.1622 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8289 -4.7006 2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7743 -5.8833 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3847 -7.6747 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4110 -6.7660 4.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1633 -7.3783 2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3937 -5.5755 3.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3765 -5.4263 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8805 -4.4817 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3798 -7.0797 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0289 -3.4571 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3760 -3.1454 -2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3728 -4.6204 -2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1192 -6.0819 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3067 -4.7990 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5721 -5.4613 -5.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0140 -6.9109 -4.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8428 -4.3606 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8885 -1.2747 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5127 0.0781 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1427 0.5332 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3077 0.0079 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7034 -1.5020 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7154 -2.0877 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5206 -0.0566 -2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5942 -3.1119 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5256 -3.3772 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6986 -3.1723 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6357 -1.3598 -3.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9120 -2.8620 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3517 -3.1595 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6586 -0.4438 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1365 -0.7159 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8422 -0.5135 2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2357 -3.5037 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4844 -2.2679 3.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9773 -2.1692 2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6005 -1.5654 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8398 -1.5616 2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2754 -3.0682 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3130 -0.0611 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4705 3.4772 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3390 2.3473 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7899 2.7270 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6848 4.7456 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9370 4.5048 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7236 6.1919 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6021 5.3267 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9829 2.5302 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6770 3.3911 -2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9587 3.0513 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 4.9144 -3.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4019 5.4367 -2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8410 5.8150 -3.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1757 7.7902 -3.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4153 9.4206 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2975 8.9825 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9934 6.9795 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2511 2.5498 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1045 4.7375 2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1056 6.8302 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6748 6.5542 3.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1059 8.1209 3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0936 6.8986 3.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2895 7.8665 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9104 3.3557 2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
7 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
13 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 2 0
39 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
50 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 2 0
77 78 1 0
78 79 2 0
79 80 1 0
80 81 2 0
73 82 1 0
82 83 1 0
83 84 2 0
83 85 1 0
85 86 1 0
86 87 1 0
86 88 1 0
85 89 1 0
89 90 1 0
90 91 2 0
90 3 1 0
25 21 1 0
32 28 1 0
70 66 1 0
81 76 1 0
1 92 1 0
1 93 1 0
1 94 1 0
2 95 1 0
4 96 1 0
7 97 1 1
8 98 1 0
8 99 1 0
9100 1 0
10101 1 0
13102 1 6
14103 1 1
15104 1 0
15105 1 0
15106 1 0
16107 1 0
16108 1 0
17109 1 0
17110 1 0
17111 1 0
18112 1 0
21113 1 1
22114 1 0
22115 1 0
23116 1 0
23117 1 0
24118 1 0
24119 1 0
28120 1 6
29121 1 0
29122 1 0
30123 1 0
30124 1 0
31125 1 0
31126 1 0
35127 1 0
35128 1 0
36129 1 0
39130 1 6
40131 1 0
40132 1 0
41133 1 0
41134 1 0
43135 1 0
43136 1 0
45137 1 0
48138 1 6
49139 1 0
50140 1 6
51141 1 0
51142 1 0
52143 1 6
53144 1 0
54145 1 0
54146 1 0
55147 1 6
56148 1 0
57149 1 6
58150 1 0
59151 1 0
59152 1 0
60153 1 1
61154 1 0
61155 1 0
61156 1 0
62157 1 0
62158 1 0
62159 1 0
63160 1 0
66161 1 1
67162 1 0
67163 1 0
68164 1 0
68165 1 0
69166 1 0
69167 1 0
73168 1 6
74169 1 0
74170 1 0
75171 1 0
75172 1 0
77173 1 0
78174 1 0
79175 1 0
80176 1 0
81177 1 0
82178 1 0
85179 1 1
86180 1 6
87181 1 0
87182 1 0
87183 1 0
88184 1 0
89185 1 0
M END
PDB for NP0009274 (Portoamide D)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 5.043 7.031 2.911 0.00 0.00 C+0 HETATM 2 C UNK 0 5.138 6.198 1.665 0.00 0.00 C+0 HETATM 3 C UNK 0 4.364 5.108 1.496 0.00 0.00 C+0 HETATM 4 N UNK 0 4.518 4.373 0.287 0.00 0.00 N+0 HETATM 5 C UNK 0 4.635 2.960 0.185 0.00 0.00 C+0 HETATM 6 O UNK 0 3.885 2.355 -0.637 0.00 0.00 O+0 HETATM 7 C UNK 0 5.626 2.174 1.026 0.00 0.00 C+0 HETATM 8 C UNK 0 6.966 2.793 0.959 0.00 0.00 C+0 HETATM 9 O UNK 0 7.589 2.780 -0.274 0.00 0.00 O+0 HETATM 10 N UNK 0 5.483 0.794 0.742 0.00 0.00 N+0 HETATM 11 C UNK 0 6.401 -0.254 0.553 0.00 0.00 C+0 HETATM 12 O UNK 0 6.409 -1.122 1.521 0.00 0.00 O+0 HETATM 13 C UNK 0 7.333 -0.541 -0.521 0.00 0.00 C+0 HETATM 14 C UNK 0 8.801 -0.469 -0.187 0.00 0.00 C+0 HETATM 15 C UNK 0 9.243 -1.413 0.875 0.00 0.00 C+0 HETATM 16 C UNK 0 9.629 -0.750 -1.456 0.00 0.00 C+0 HETATM 17 C UNK 0 11.104 -0.650 -1.109 0.00 0.00 C+0 HETATM 18 N UNK 0 7.075 -1.757 -1.283 0.00 0.00 N+0 HETATM 19 C UNK 0 6.351 -2.893 -1.026 0.00 0.00 C+0 HETATM 20 O UNK 0 5.301 -3.079 -1.768 0.00 0.00 O+0 HETATM 21 C UNK 0 6.524 -3.991 -0.043 0.00 0.00 C+0 HETATM 22 C UNK 0 7.948 -4.442 0.112 0.00 0.00 C+0 HETATM 23 C UNK 0 8.007 -5.927 -0.229 0.00 0.00 C+0 HETATM 24 C UNK 0 6.860 -5.968 -1.256 0.00 0.00 C+0 HETATM 25 N UNK 0 5.868 -5.221 -0.465 0.00 0.00 N+0 HETATM 26 C UNK 0 4.544 -5.594 -0.156 0.00 0.00 C+0 HETATM 27 O UNK 0 3.881 -6.298 -0.992 0.00 0.00 O+0 HETATM 28 C UNK 0 3.819 -5.236 1.092 0.00 0.00 C+0 HETATM 29 C UNK 0 4.772 -5.517 2.240 0.00 0.00 C+0 HETATM 30 C UNK 0 4.173 -6.749 2.928 0.00 0.00 C+0 HETATM 31 C UNK 0 2.700 -6.449 2.768 0.00 0.00 C+0 HETATM 32 N UNK 0 2.662 -6.070 1.341 0.00 0.00 N+0 HETATM 33 C UNK 0 1.692 -6.441 0.377 0.00 0.00 C+0 HETATM 34 O UNK 0 1.407 -7.688 0.255 0.00 0.00 O+0 HETATM 35 C UNK 0 0.960 -5.512 -0.518 0.00 0.00 C+0 HETATM 36 N UNK 0 -0.373 -6.094 -0.701 0.00 0.00 N+0 HETATM 37 C UNK 0 -1.586 -5.460 -0.420 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.458 -6.111 0.252 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.933 -4.074 -0.850 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.272 -4.134 -2.328 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.442 -5.059 -2.517 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.794 -5.139 -3.946 0.00 0.00 C+0 HETATM 43 N UNK 0 -4.878 -5.911 -4.441 0.00 0.00 N+0 HETATM 44 O UNK 0 -3.116 -4.500 -4.786 0.00 0.00 O+0 HETATM 45 N UNK 0 -3.081 -3.629 -0.108 0.00 0.00 N+0 HETATM 46 C UNK 0 -3.294 -2.339 0.433 0.00 0.00 C+0 HETATM 47 O UNK 0 -3.728 -2.306 1.639 0.00 0.00 O+0 HETATM 48 C UNK 0 -3.043 -1.087 -0.319 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.903 -0.427 0.155 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.198 -0.109 -0.187 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.548 -0.829 -0.265 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.722 -1.535 -1.564 0.00 0.00 C+0 HETATM 53 O UNK 0 -5.678 -0.568 -2.581 0.00 0.00 O+0 HETATM 54 C UNK 0 -6.778 -2.540 -1.708 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.192 -2.234 -1.517 0.00 0.00 C+0 HETATM 56 O UNK 0 -8.737 -1.221 -2.303 0.00 0.00 O+0 HETATM 57 C UNK 0 -8.858 -2.418 -0.201 0.00 0.00 C+0 HETATM 58 O UNK 0 -8.219 -3.435 0.522 0.00 0.00 O+0 HETATM 59 C UNK 0 -9.069 -1.209 0.635 0.00 0.00 C+0 HETATM 60 C UNK 0 -9.790 -1.492 1.942 0.00 0.00 C+0 HETATM 61 C UNK 0 -9.068 -2.449 2.840 0.00 0.00 C+0 HETATM 62 C UNK 0 -11.201 -1.972 1.708 0.00 0.00 C+0 HETATM 63 N UNK 0 -4.160 0.613 1.065 0.00 0.00 N+0 HETATM 64 C UNK 0 -3.956 1.975 1.285 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.007 2.269 2.103 0.00 0.00 O+0 HETATM 66 C UNK 0 -4.677 3.064 0.712 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.401 2.927 -0.571 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.861 4.393 -0.768 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.011 5.220 0.177 0.00 0.00 C+0 HETATM 70 N UNK 0 -3.899 4.274 0.407 0.00 0.00 N+0 HETATM 71 C UNK 0 -2.489 4.378 0.376 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.067 5.275 1.196 0.00 0.00 O+0 HETATM 73 C UNK 0 -1.564 3.594 -0.461 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.688 3.796 -1.932 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.468 5.075 -2.568 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.292 6.238 -2.249 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.499 6.502 -2.914 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.247 7.622 -2.622 0.00 0.00 C+0 HETATM 79 C UNK 0 -3.828 8.527 -1.656 0.00 0.00 C+0 HETATM 80 C UNK 0 -2.644 8.280 -0.996 0.00 0.00 C+0 HETATM 81 C UNK 0 -1.918 7.159 -1.304 0.00 0.00 C+0 HETATM 82 N UNK 0 -0.194 3.530 -0.017 0.00 0.00 N+0 HETATM 83 C UNK 0 0.696 4.438 0.515 0.00 0.00 C+0 HETATM 84 O UNK 0 1.541 5.001 -0.303 0.00 0.00 O+0 HETATM 85 C UNK 0 0.933 4.952 1.887 0.00 0.00 C+0 HETATM 86 C UNK 0 1.026 6.454 1.837 0.00 0.00 C+0 HETATM 87 C UNK 0 0.973 7.030 3.253 0.00 0.00 C+0 HETATM 88 O UNK 0 2.070 6.957 1.105 0.00 0.00 O+0 HETATM 89 N UNK 0 2.112 4.316 2.472 0.00 0.00 N+0 HETATM 90 C UNK 0 3.418 4.763 2.559 0.00 0.00 C+0 HETATM 91 O UNK 0 3.926 4.914 3.738 0.00 0.00 O+0 HETATM 92 H UNK 0 5.466 8.016 2.700 0.00 0.00 H+0 HETATM 93 H UNK 0 5.614 6.594 3.751 0.00 0.00 H+0 HETATM 94 H UNK 0 3.964 7.206 3.178 0.00 0.00 H+0 HETATM 95 H UNK 0 5.840 6.493 0.888 0.00 0.00 H+0 HETATM 96 H UNK 0 4.540 4.959 -0.607 0.00 0.00 H+0 HETATM 97 H UNK 0 5.245 2.388 2.080 0.00 0.00 H+0 HETATM 98 H UNK 0 6.871 3.893 1.218 0.00 0.00 H+0 HETATM 99 H UNK 0 7.616 2.400 1.772 0.00 0.00 H+0 HETATM 100 H UNK 0 8.562 2.958 -0.135 0.00 0.00 H+0 HETATM 101 H UNK 0 4.431 0.496 0.686 0.00 0.00 H+0 HETATM 102 H UNK 0 7.231 0.344 -1.271 0.00 0.00 H+0 HETATM 103 H UNK 0 9.102 0.586 0.072 0.00 0.00 H+0 HETATM 104 H UNK 0 9.903 -0.825 1.588 0.00 0.00 H+0 HETATM 105 H UNK 0 9.882 -2.224 0.402 0.00 0.00 H+0 HETATM 106 H UNK 0 8.456 -1.926 1.428 0.00 0.00 H+0 HETATM 107 H UNK 0 9.483 -1.802 -1.794 0.00 0.00 H+0 HETATM 108 H UNK 0 9.429 -0.007 -2.250 0.00 0.00 H+0 HETATM 109 H UNK 0 11.440 0.407 -1.324 0.00 0.00 H+0 HETATM 110 H UNK 0 11.659 -1.261 -1.851 0.00 0.00 H+0 HETATM 111 H UNK 0 11.353 -0.956 -0.097 0.00 0.00 H+0 HETATM 112 H UNK 0 7.552 -1.715 -2.253 0.00 0.00 H+0 HETATM 113 H UNK 0 6.032 -3.727 0.915 0.00 0.00 H+0 HETATM 114 H UNK 0 8.264 -4.294 1.159 0.00 0.00 H+0 HETATM 115 H UNK 0 8.635 -3.964 -0.609 0.00 0.00 H+0 HETATM 116 H UNK 0 8.959 -6.206 -0.714 0.00 0.00 H+0 HETATM 117 H UNK 0 7.789 -6.563 0.632 0.00 0.00 H+0 HETATM 118 H UNK 0 6.604 -7.012 -1.408 0.00 0.00 H+0 HETATM 119 H UNK 0 7.188 -5.416 -2.139 0.00 0.00 H+0 HETATM 120 H UNK 0 3.559 -4.162 1.028 0.00 0.00 H+0 HETATM 121 H UNK 0 4.829 -4.701 2.956 0.00 0.00 H+0 HETATM 122 H UNK 0 5.774 -5.883 1.883 0.00 0.00 H+0 HETATM 123 H UNK 0 4.385 -7.675 2.393 0.00 0.00 H+0 HETATM 124 H UNK 0 4.411 -6.766 4.009 0.00 0.00 H+0 HETATM 125 H UNK 0 2.163 -7.378 2.975 0.00 0.00 H+0 HETATM 126 H UNK 0 2.394 -5.575 3.341 0.00 0.00 H+0 HETATM 127 H UNK 0 1.377 -5.426 -1.528 0.00 0.00 H+0 HETATM 128 H UNK 0 0.881 -4.482 -0.102 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.380 -7.080 -1.080 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.029 -3.457 -0.701 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.376 -3.145 -2.771 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.373 -4.620 -2.813 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.119 -6.082 -2.210 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.307 -4.799 -1.880 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.572 -5.461 -5.058 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.014 -6.911 -4.214 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.843 -4.361 0.044 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.889 -1.275 -1.395 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.513 0.078 -0.601 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.143 0.533 -1.082 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.308 0.008 -0.170 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.703 -1.502 0.566 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.715 -2.088 -1.737 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.521 -0.057 -2.621 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.594 -3.112 -2.697 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.526 -3.377 -0.967 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.699 -3.172 -2.120 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.636 -1.360 -3.258 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.912 -2.862 -0.354 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.352 -3.159 0.849 0.00 0.00 H+0 HETATM 151 H UNK 0 -9.659 -0.444 0.072 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.136 -0.716 0.928 0.00 0.00 H+0 HETATM 153 H UNK 0 -9.842 -0.514 2.482 0.00 0.00 H+0 HETATM 154 H UNK 0 -9.236 -3.504 2.588 0.00 0.00 H+0 HETATM 155 H UNK 0 -9.484 -2.268 3.881 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.977 -2.169 2.903 0.00 0.00 H+0 HETATM 157 H UNK 0 -11.601 -1.565 0.764 0.00 0.00 H+0 HETATM 158 H UNK 0 -11.840 -1.562 2.519 0.00 0.00 H+0 HETATM 159 H UNK 0 -11.275 -3.068 1.780 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.313 -0.061 1.900 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.471 3.477 1.446 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.339 2.347 -0.539 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.790 2.727 -1.459 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.685 4.746 -1.792 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.937 4.505 -0.566 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.724 6.192 -0.172 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.602 5.327 1.117 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.983 2.530 -0.354 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.677 3.391 -2.260 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.959 3.051 -2.387 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.632 4.914 -3.688 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.402 5.437 -2.562 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.841 5.815 -3.663 0.00 0.00 H+0 HETATM 174 H UNK 0 -5.176 7.790 -3.160 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.415 9.421 -1.416 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.297 8.982 -0.232 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.993 6.979 -0.776 0.00 0.00 H+0 HETATM 178 H UNK 0 0.251 2.550 -0.158 0.00 0.00 H+0 HETATM 179 H UNK 0 0.105 4.737 2.606 0.00 0.00 H+0 HETATM 180 H UNK 0 0.106 6.830 1.348 0.00 0.00 H+0 HETATM 181 H UNK 0 1.675 6.554 3.932 0.00 0.00 H+0 HETATM 182 H UNK 0 1.106 8.121 3.145 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.094 6.899 3.590 0.00 0.00 H+0 HETATM 184 H UNK 0 2.289 7.867 1.463 0.00 0.00 H+0 HETATM 185 H UNK 0 1.910 3.356 2.901 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 1 3 95 CONECT 3 2 4 90 CONECT 4 3 5 96 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 10 97 CONECT 8 7 9 98 99 CONECT 9 8 100 CONECT 10 7 11 101 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 18 102 CONECT 14 13 15 16 103 CONECT 15 14 104 105 106 CONECT 16 14 17 107 108 CONECT 17 16 109 110 111 CONECT 18 13 19 112 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 25 113 CONECT 22 21 23 114 115 CONECT 23 22 24 116 117 CONECT 24 23 25 118 119 CONECT 25 24 26 21 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 32 120 CONECT 29 28 30 121 122 CONECT 30 29 31 123 124 CONECT 31 30 32 125 126 CONECT 32 31 33 28 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 127 128 CONECT 36 35 37 129 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 45 130 CONECT 40 39 41 131 132 CONECT 41 40 42 133 134 CONECT 42 41 43 44 CONECT 43 42 135 136 CONECT 44 42 CONECT 45 39 46 137 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 50 138 CONECT 49 48 139 CONECT 50 48 51 63 140 CONECT 51 50 52 141 142 CONECT 52 51 53 54 143 CONECT 53 52 144 CONECT 54 52 55 145 146 CONECT 55 54 56 57 147 CONECT 56 55 148 CONECT 57 55 58 59 149 CONECT 58 57 150 CONECT 59 57 60 151 152 CONECT 60 59 61 62 153 CONECT 61 60 154 155 156 CONECT 62 60 157 158 159 CONECT 63 50 64 160 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 70 161 CONECT 67 66 68 162 163 CONECT 68 67 69 164 165 CONECT 69 68 70 166 167 CONECT 70 69 71 66 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 82 168 CONECT 74 73 75 169 170 CONECT 75 74 76 171 172 CONECT 76 75 77 81 CONECT 77 76 78 173 CONECT 78 77 79 174 CONECT 79 78 80 175 CONECT 80 79 81 176 CONECT 81 80 76 177 CONECT 82 73 83 178 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 89 179 CONECT 86 85 87 88 180 CONECT 87 86 181 182 183 CONECT 88 86 184 CONECT 89 85 90 185 CONECT 90 89 91 3 CONECT 91 90 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 2 CONECT 96 4 CONECT 97 7 CONECT 98 8 CONECT 99 8 CONECT 100 9 CONECT 101 10 CONECT 102 13 CONECT 103 14 CONECT 104 15 CONECT 105 15 CONECT 106 15 CONECT 107 16 CONECT 108 16 CONECT 109 17 CONECT 110 17 CONECT 111 17 CONECT 112 18 CONECT 113 21 CONECT 114 22 CONECT 115 22 CONECT 116 23 CONECT 117 23 CONECT 118 24 CONECT 119 24 CONECT 120 28 CONECT 121 29 CONECT 122 29 CONECT 123 30 CONECT 124 30 CONECT 125 31 CONECT 126 31 CONECT 127 35 CONECT 128 35 CONECT 129 36 CONECT 130 39 CONECT 131 40 CONECT 132 40 CONECT 133 41 CONECT 134 41 CONECT 135 43 CONECT 136 43 CONECT 137 45 CONECT 138 48 CONECT 139 49 CONECT 140 50 CONECT 141 51 CONECT 142 51 CONECT 143 52 CONECT 144 53 CONECT 145 54 CONECT 146 54 CONECT 147 55 CONECT 148 56 CONECT 149 57 CONECT 150 58 CONECT 151 59 CONECT 152 59 CONECT 153 60 CONECT 154 61 CONECT 155 61 CONECT 156 61 CONECT 157 62 CONECT 158 62 CONECT 159 62 CONECT 160 63 CONECT 161 66 CONECT 162 67 CONECT 163 67 CONECT 164 68 CONECT 165 68 CONECT 166 69 CONECT 167 69 CONECT 168 73 CONECT 169 74 CONECT 170 74 CONECT 171 75 CONECT 172 75 CONECT 173 77 CONECT 174 78 CONECT 175 79 CONECT 176 80 CONECT 177 81 CONECT 178 82 CONECT 179 85 CONECT 180 86 CONECT 181 87 CONECT 182 87 CONECT 183 87 CONECT 184 88 CONECT 185 89 MASTER 0 0 0 0 0 0 0 0 185 0 378 0 END SMILES for NP0009274 (Portoamide D)[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]3([H])N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]4([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C1=O)=C(\[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0009274 (Portoamide D)InChI=1S/C61H94N12O18/c1-7-33(5)49-57(87)68-41(31-74)54(84)64-37(8-2)53(83)70-50(34(6)75)58(88)66-39(21-20-35-15-10-9-11-16-35)60(90)72-25-12-17-42(72)55(85)67-40(28-36(76)29-46(78)45(77)27-32(3)4)51(81)59(89)65-38(22-23-47(62)79)52(82)63-30-48(80)71-24-14-19-44(71)61(91)73-26-13-18-43(73)56(86)69-49/h8-11,15-16,32-34,36,38-46,49-51,74-78,81H,7,12-14,17-31H2,1-6H3,(H2,62,79)(H,63,82)(H,64,84)(H,65,89)(H,66,88)(H,67,85)(H,68,87)(H,69,86)(H,70,83)/b37-8+/t33-,34+,36-,38+,39+,40+,41-,42-,43-,44-,45-,46-,49+,50-,51+/m0/s1 3D Structure for NP0009274 (Portoamide D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C61H94N12O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1283.4890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1282.68090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3S,12R,15R,16R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-16-[(2S,5S)-2,4,5-trihydroxy-7-methyloctyl]-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-12-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3S,12R,15R,16R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-16-[(2S,5S)-2,4,5-trihydroxy-7-methyloctyl]-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-12-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)C(O)C(CC(O)CC(O)C(O)CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)\C(NC(=O)[C@H](CO)NC1=O)=C/C)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H94N12O18/c1-7-33(5)49-57(87)68-41(31-74)54(84)64-37(8-2)53(83)70-50(34(6)75)58(88)66-39(21-20-35-15-10-9-11-16-35)60(90)72-25-12-17-42(72)55(85)67-40(28-36(76)29-46(78)45(77)27-32(3)4)51(81)59(89)65-38(22-23-47(62)79)52(82)63-30-48(80)71-24-14-19-44(71)61(91)73-26-13-18-43(73)56(86)69-49/h8-11,15-16,32-34,36,38-46,49-51,74-78,81H,7,12-14,17-31H2,1-6H3,(H2,62,79)(H,63,82)(H,64,84)(H,65,89)(H,66,88)(H,67,85)(H,68,87)(H,69,86)(H,70,83)/b37-8+/t33-,34+,36?,38+,39+,40?,41-,42-,43-,44-,45?,46?,49+,50-,51?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OCPKVHKLLYWOOG-FIAGRJNLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027382 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683716 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
