Showing NP-Card for Pahayokolide B (NP0007005)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:55:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:56:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007005 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pahayokolide B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-[(6S,13S,19S,22S,25E,28S,31Z,34S)-34-benzyl-25,31-diethylidene-5,8,9,12,21,24,27,30,33,36-decahydroxy-22-[(1R)-1-hydroxyethyl]-28-(hydroxymethyl)-2,18-dioxo-19-(2-phenylethyl)-10-(2,4,5-trihydroxy-7-methyloctyl)-1,4,7,11,17,20,23,26,29,32,35-undecaazatricyclo[35.3.0.0¹³,¹⁷]Tetraconta-4,7,11,20,23,26,29,32,35-nonaen-6-yl]propanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Pahayokolide B is found in Lyngbya and Lyngbya sp.. It was first documented in 2007 (PMID: 17432902). Based on a literature review very few articles have been published on 3-[(6S,13S,19S,22S,25E,28S,31Z,34S)-34-benzyl-25,31-diethylidene-5,8,9,12,21,24,27,30,33,36-decahydroxy-22-[(1R)-1-hydroxyethyl]-28-(hydroxymethyl)-2,18-dioxo-19-(2-phenylethyl)-10-(2,4,5-trihydroxy-7-methyloctyl)-1,4,7,11,17,20,23,26,29,32,35-undecaazatricyclo[35.3.0.0¹³,¹⁷]Tetraconta-4,7,11,20,23,26,29,32,35-nonaen-6-yl]propanimidic acid (PMID: 21650153). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007005 (Pahayokolide B)
Mrv1652307012119083D
183187 0 0 0 0 999 V2000
-8.9867 0.4696 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2954 1.2076 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0437 0.8962 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4087 -0.1650 -1.3207 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6464 -1.2276 -0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4367 -1.3438 -1.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1138 -2.2294 0.2085 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1431 -1.6710 1.1801 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5837 -2.7195 2.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9994 -2.9651 3.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4923 -3.9743 4.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5799 -4.7630 3.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1700 -4.5201 2.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6694 -3.5169 1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9853 -2.8339 0.8945 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7246 -4.1931 1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4216 -4.5951 2.2388 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7569 -5.2403 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1271 -5.7971 -0.2504 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2022 -5.8579 -1.7463 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2649 -4.8022 -2.2744 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2159 -4.7943 -1.2647 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8419 -4.4481 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3973 -3.8519 -2.3428 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8418 -4.7258 -0.2461 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7855 -5.4779 -0.8487 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5385 -5.1656 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0342 -5.4986 -2.2262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 -4.4600 -0.1477 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1428 -4.9373 1.2392 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2278 -6.4221 1.4139 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5558 -7.0194 1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7802 -8.3967 1.0815 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5286 -6.2281 1.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3731 -3.0414 -0.3344 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2997 -1.9998 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4072 -1.3376 -1.4414 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1759 -1.5243 0.7572 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6890 -2.4442 1.6134 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1359 -0.4767 0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0885 -0.8478 -0.7283 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1169 -1.8797 -0.6275 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8187 -1.7581 -1.9203 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8022 -3.3156 -0.5902 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1795 -4.0704 -0.4726 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8825 -3.7257 -1.5953 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9504 -5.4915 -0.2375 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3109 -6.0163 -1.3992 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0488 -6.3427 0.2227 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2801 -6.5517 -0.5506 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1324 -5.3572 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0241 -7.3413 -1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3717 0.7495 -0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8343 1.9646 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3509 2.3277 -1.6635 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7748 2.8195 0.1591 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8431 2.7852 1.6431 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7257 4.0162 1.9285 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0098 4.5962 0.5664 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7294 4.2441 -0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7950 5.0119 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2436 5.5331 -1.9125 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3782 5.3472 -0.5404 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0236 5.4102 0.9071 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8203 6.4766 1.6167 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5877 7.8447 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3476 8.4157 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1321 9.6774 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1060 10.4423 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3254 9.8973 1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5459 8.6198 1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4327 4.6868 -1.4012 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1322 4.2542 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0759 2.9661 -1.1799 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1247 5.0031 -0.9822 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1881 6.3734 -1.5544 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6783 7.4662 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6698 6.4238 -2.8577 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6105 4.8730 0.3738 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6184 5.6154 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4726 5.8118 2.2410 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8171 6.2043 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1347 7.4275 0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3493 8.1186 1.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6312 5.6135 -0.5927 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1566 4.3270 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3888 4.1333 -1.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5080 3.0111 -0.5481 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6318 2.3012 -1.9136 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9736 3.1308 -2.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1606 2.2258 0.4798 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4766 1.7081 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2730 1.9639 1.4021 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0465 0.2967 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9596 1.0203 -3.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5406 -0.5270 -2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8502 2.0134 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5416 -0.1272 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6781 -2.9944 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7299 -0.8260 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0232 -1.3883 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1484 -2.3495 3.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0315 -4.1671 5.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9559 -5.5499 4.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0181 -5.1271 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1525 -3.3327 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3007 -2.1330 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1244 -6.1084 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2193 -6.8706 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9494 -5.2760 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8594 -6.8347 -2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2427 -5.6752 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7564 -3.8401 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8946 -5.1349 -3.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2746 -5.4031 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5594 -3.8239 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0879 -6.4597 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5076 -4.8427 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2133 -4.5447 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9447 -4.5274 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9731 -6.6893 2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4580 -6.9721 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1775 -9.1274 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6162 -8.7217 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3488 -2.7437 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4575 -0.8537 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8718 -2.0134 2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7188 -0.2134 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5796 -1.0437 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6004 0.1701 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8868 -1.5627 0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1962 -2.2109 -2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1161 -3.7310 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4563 -3.6967 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7006 -3.6284 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6090 -3.0749 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1108 -5.5517 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7503 -5.5264 -2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6549 -7.4084 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4022 -6.0262 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9228 -7.2585 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8956 -4.5640 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1744 -5.0283 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2311 -5.5807 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8476 -6.6772 -2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9010 -7.9751 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1860 -8.0316 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3148 0.6288 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8125 2.4836 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8881 2.9430 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3298 1.8795 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2623 4.7040 2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7081 3.6395 2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3097 5.6134 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7744 3.9216 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2737 6.4536 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2542 4.4496 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9695 5.5839 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 6.3184 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5800 6.5282 2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1768 7.8459 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7459 10.1148 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9116 11.4562 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5039 10.4880 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9037 8.2343 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8445 4.4988 -2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9635 4.4438 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2904 6.6466 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3403 8.3703 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6319 7.1301 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3329 7.8188 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1918 6.9043 -2.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1413 4.1229 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0284 7.9342 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2659 8.1409 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6130 7.7176 2.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6633 9.1831 1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8885 6.3198 -1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4495 3.0162 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1436 1.3326 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6956 2.3231 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2893 4.0484 -2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6227 2.0083 1.3779 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
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8 9 1 0 0 0 0
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10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
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7 15 1 0 0 0 0
15 16 1 0 0 0 0
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82 83 2 0 0 0 0
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14 9 1 0 0 0 0
22 18 1 0 0 0 0
60 56 1 0 0 0 0
71 66 1 0 0 0 0
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13105 1 0 0 0 0
14106 1 0 0 0 0
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21113 1 0 0 0 0
21114 1 0 0 0 0
25115 1 0 0 0 0
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26117 1 0 0 0 0
29118 1 6 0 0 0
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90182 1 0 0 0 0
91183 1 0 0 0 0
M END
3D MOL for NP0007005 (Pahayokolide B)
RDKit 3D
183187 0 0 0 0 0 0 0 0999 V2000
-8.9867 0.4696 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2954 1.2076 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0437 0.8962 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4087 -0.1650 -1.3207 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6464 -1.2276 -0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4367 -1.3438 -1.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1138 -2.2294 0.2085 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1431 -1.6710 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8203 6.4766 1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5877 7.8447 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3476 8.4157 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1321 9.6774 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1060 10.4423 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3254 9.8973 1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.9010 -7.9751 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1860 -8.0316 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3148 0.6288 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8125 2.4836 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8881 2.9430 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3298 1.8795 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2623 4.7040 2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7081 3.6395 2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3097 5.6134 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7744 3.9216 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2737 6.4536 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9161 6.3184 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7459 10.1148 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9116 11.4562 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5039 10.4880 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 15 1 0
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60 56 1 0
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88179 1 1
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89181 1 0
90182 1 0
91183 1 0
M END
3D SDF for NP0007005 (Pahayokolide B)
Mrv1652307012119083D
183187 0 0 0 0 999 V2000
-8.9867 0.4696 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2954 1.2076 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0437 0.8962 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4087 -0.1650 -1.3207 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6464 -1.2276 -0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4367 -1.3438 -1.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1138 -2.2294 0.2085 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1431 -1.6710 1.1801 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5837 -2.7195 2.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9994 -2.9651 3.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4923 -3.9743 4.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5799 -4.7630 3.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1700 -4.5201 2.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6694 -3.5169 1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9853 -2.8339 0.8945 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7246 -4.1931 1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4216 -4.5951 2.2388 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7569 -5.2403 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1271 -5.7971 -0.2504 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2022 -5.8579 -1.7463 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2649 -4.8022 -2.2744 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.8419 -4.4481 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5385 -5.1656 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0342 -5.4986 -2.2262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 -4.4600 -0.1477 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1428 -4.9373 1.2392 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2278 -6.4221 1.4139 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5558 -7.0194 1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7802 -8.3967 1.0815 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5286 -6.2281 1.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3731 -3.0414 -0.3344 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.1759 -1.5243 0.7572 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6890 -2.4442 1.6134 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1359 -0.4767 0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0885 -0.8478 -0.7283 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1169 -1.8797 -0.6275 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8187 -1.7581 -1.9203 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8022 -3.3156 -0.5902 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1795 -4.0704 -0.4726 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8825 -3.7257 -1.5953 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9504 -5.4915 -0.2375 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3109 -6.0163 -1.3992 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0488 -6.3427 0.2227 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2801 -6.5517 -0.5506 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1324 -5.3572 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0241 -7.3413 -1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3717 0.7495 -0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8343 1.9646 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3509 2.3277 -1.6635 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7748 2.8195 0.1591 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8431 2.7852 1.6431 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7257 4.0162 1.9285 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0098 4.5962 0.5664 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7294 4.2441 -0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7950 5.0119 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2436 5.5331 -1.9125 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3782 5.3472 -0.5404 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0236 5.4102 0.9071 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8203 6.4766 1.6167 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5877 7.8447 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3476 8.4157 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1321 9.6774 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1060 10.4423 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3254 9.8973 1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5459 8.6198 1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4327 4.6868 -1.4012 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1322 4.2542 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0759 2.9661 -1.1799 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1247 5.0031 -0.9822 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1881 6.3734 -1.5544 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.6105 4.8730 0.3738 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6184 5.6154 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4726 5.8118 2.2410 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8171 6.2043 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1347 7.4275 0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3493 8.1186 1.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6312 5.6135 -0.5927 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1566 4.3270 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3888 4.1333 -1.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5080 3.0111 -0.5481 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6318 2.3012 -1.9136 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9736 3.1308 -2.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1606 2.2258 0.4798 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4766 1.7081 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2730 1.9639 1.4021 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0465 0.2967 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9596 1.0203 -3.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5406 -0.5270 -2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8502 2.0134 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5416 -0.1272 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6781 -2.9944 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7299 -0.8260 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0232 -1.3883 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1484 -2.3495 3.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0315 -4.1671 5.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9559 -5.5499 4.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0181 -5.1271 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1525 -3.3327 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3007 -2.1330 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1244 -6.1084 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2193 -6.8706 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9494 -5.2760 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8594 -6.8347 -2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2427 -5.6752 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7564 -3.8401 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8946 -5.1349 -3.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2746 -5.4031 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5594 -3.8239 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0879 -6.4597 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5076 -4.8427 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2133 -4.5447 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9447 -4.5274 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9731 -6.6893 2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4580 -6.9721 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1775 -9.1274 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6162 -8.7217 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3488 -2.7437 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4575 -0.8537 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8718 -2.0134 2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7188 -0.2134 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5796 -1.0437 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6004 0.1701 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8868 -1.5627 0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1962 -2.2109 -2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1161 -3.7310 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4563 -3.6967 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7006 -3.6284 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6090 -3.0749 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1108 -5.5517 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7503 -5.5264 -2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6549 -7.4084 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4022 -6.0262 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9228 -7.2585 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8956 -4.5640 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1744 -5.0283 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2311 -5.5807 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8476 -6.6772 -2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9010 -7.9751 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1860 -8.0316 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3148 0.6288 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8125 2.4836 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8881 2.9430 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3298 1.8795 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2623 4.7040 2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7081 3.6395 2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3097 5.6134 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7744 3.9216 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2737 6.4536 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2542 4.4496 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9695 5.5839 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 6.3184 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5800 6.5282 2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1768 7.8459 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7459 10.1148 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9116 11.4562 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5039 10.4880 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9037 8.2343 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8445 4.4988 -2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9635 4.4438 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2904 6.6466 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3403 8.3703 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6319 7.1301 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3329 7.8188 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1918 6.9043 -2.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1413 4.1229 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0284 7.9342 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2659 8.1409 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6130 7.7176 2.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6633 9.1831 1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8885 6.3198 -1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4495 3.0162 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1436 1.3326 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6956 2.3231 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2893 4.0484 -2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6227 2.0083 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
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64 65 1 0 0 0 0
65 66 1 0 0 0 0
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67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
63 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
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75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
75 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
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82 83 2 0 0 0 0
83 84 1 0 0 0 0
82 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
88 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
92 3 1 0 0 0 0
14 9 1 0 0 0 0
22 18 1 0 0 0 0
60 56 1 0 0 0 0
71 66 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
2 97 1 0 0 0 0
4 98 1 0 0 0 0
7 99 1 6 0 0 0
8100 1 0 0 0 0
8101 1 0 0 0 0
10102 1 0 0 0 0
11103 1 0 0 0 0
12104 1 0 0 0 0
13105 1 0 0 0 0
14106 1 0 0 0 0
15107 1 0 0 0 0
18108 1 1 0 0 0
19109 1 0 0 0 0
19110 1 0 0 0 0
20111 1 0 0 0 0
20112 1 0 0 0 0
21113 1 0 0 0 0
21114 1 0 0 0 0
25115 1 0 0 0 0
25116 1 0 0 0 0
26117 1 0 0 0 0
29118 1 6 0 0 0
30119 1 0 0 0 0
30120 1 0 0 0 0
31121 1 0 0 0 0
31122 1 0 0 0 0
33123 1 0 0 0 0
33124 1 0 0 0 0
35125 1 0 0 0 0
38126 1 1 0 0 0
39127 1 0 0 0 0
40128 1 1 0 0 0
41129 1 0 0 0 0
41130 1 0 0 0 0
42131 1 1 0 0 0
43132 1 0 0 0 0
44133 1 0 0 0 0
44134 1 0 0 0 0
45135 1 1 0 0 0
46136 1 0 0 0 0
47137 1 1 0 0 0
48138 1 0 0 0 0
49139 1 0 0 0 0
49140 1 0 0 0 0
50141 1 1 0 0 0
51142 1 0 0 0 0
51143 1 0 0 0 0
51144 1 0 0 0 0
52145 1 0 0 0 0
52146 1 0 0 0 0
52147 1 0 0 0 0
53148 1 0 0 0 0
56149 1 6 0 0 0
57150 1 0 0 0 0
57151 1 0 0 0 0
58152 1 0 0 0 0
58153 1 0 0 0 0
59154 1 0 0 0 0
59155 1 0 0 0 0
63156 1 6 0 0 0
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65159 1 0 0 0 0
65160 1 0 0 0 0
67161 1 0 0 0 0
68162 1 0 0 0 0
69163 1 0 0 0 0
70164 1 0 0 0 0
71165 1 0 0 0 0
72166 1 0 0 0 0
75167 1 6 0 0 0
76168 1 6 0 0 0
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78172 1 0 0 0 0
79173 1 0 0 0 0
83174 1 0 0 0 0
84175 1 0 0 0 0
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85178 1 0 0 0 0
88179 1 1 0 0 0
89180 1 0 0 0 0
89181 1 0 0 0 0
90182 1 0 0 0 0
91183 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007005
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([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@@]3([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])C3([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])C2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])=C(/[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C63H90N12O18/c1-6-39-55(85)72-45(33-76)58(88)67-40(7-2)56(86)73-52(35(5)77)61(91)69-42(23-22-36-16-10-8-11-17-36)63(93)75-27-15-21-47(75)60(90)70-43(30-38(78)31-49(80)48(79)28-34(3)4)53(83)62(92)68-41(24-25-50(64)81)54(84)65-32-51(82)74-26-14-20-46(74)59(89)71-44(57(87)66-39)29-37-18-12-9-13-19-37/h6-13,16-19,34-35,38,41-49,52-53,76-80,83H,14-15,20-33H2,1-5H3,(H2,64,81)(H,65,84)(H,66,87)(H,67,88)(H,68,92)(H,69,91)(H,70,90)(H,71,89)(H,72,85)(H,73,86)/b39-6-,40-7+/t35-,38+,41+,42+,43-,44+,45+,46-,47+,48+,49+,52+,53+/m1/s1
> <INCHI_KEY>
OIVBMJYHGKIQDX-RELJIIIESA-N
> <FORMULA>
C63H90N12O18
> <MOLECULAR_WEIGHT>
1303.479
> <EXACT_MASS>
1302.649604106
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
183
> <JCHEM_AVERAGE_POLARIZABILITY>
135.23894581752376
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(6S,9S,10R,13S,19S,22S,25E,28S,31Z,34S,37R)-34-benzyl-25,31-diethylidene-9-hydroxy-22-[(1R)-1-hydroxyethyl]-28-(hydroxymethyl)-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-19-(2-phenylethyl)-10-[(2S,4S,5S)-2,4,5-trihydroxy-7-methyloctyl]-1,4,7,11,17,20,23,26,29,32,35-undecaazatricyclo[35.3.0.0^{13,17}]tetracontan-6-yl]propanamide
> <ALOGPS_LOGP>
0.22
> <JCHEM_LOGP>
-5.467658999000003
> <ALOGPS_LOGS>
-3.88
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.750655334773485
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.360816588058452
> <JCHEM_PKA_STRONGEST_BASIC>
-3.8604174149160153
> <JCHEM_POLAR_SURFACE_AREA>
466.98999999999984
> <JCHEM_REFRACTIVITY>
334.5529
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.70e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(6S,9S,10R,13S,19S,22S,25E,28S,31Z,34S,37R)-34-benzyl-25,31-diethylidene-9-hydroxy-22-[(1R)-1-hydroxyethyl]-28-(hydroxymethyl)-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-19-(2-phenylethyl)-10-[(2S,4S,5S)-2,4,5-trihydroxy-7-methyloctyl]-1,4,7,11,17,20,23,26,29,32,35-undecaazatricyclo[35.3.0.0^{13,17}]tetracontan-6-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007005 (Pahayokolide B)
RDKit 3D
183187 0 0 0 0 0 0 0 0999 V2000
-8.9867 0.4696 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2954 1.2076 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0437 0.8962 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4087 -0.1650 -1.3207 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6464 -1.2276 -0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4367 -1.3438 -1.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1138 -2.2294 0.2085 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1431 -1.6710 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5837 -2.7195 2.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9994 -2.9651 3.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4923 -3.9743 4.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5799 -4.7630 3.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1700 -4.5201 2.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6694 -3.5169 1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9853 -2.8339 0.8945 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7246 -4.1931 1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4216 -4.5951 2.2388 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7569 -5.2403 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1271 -5.7971 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2022 -5.8579 -1.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2649 -4.8022 -2.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2159 -4.7943 -1.2647 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8419 -4.4481 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3973 -3.8519 -2.3428 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8418 -4.7258 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7855 -5.4779 -0.8487 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5385 -5.1656 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0342 -5.4986 -2.2262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 -4.4600 -0.1477 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1428 -4.9373 1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2278 -6.4221 1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5558 -7.0194 1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7802 -8.3967 1.0815 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5286 -6.2281 1.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3731 -3.0414 -0.3344 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2997 -1.9998 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4072 -1.3376 -1.4414 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1759 -1.5243 0.7572 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6890 -2.4442 1.6134 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1359 -0.4767 0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0885 -0.8478 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1169 -1.8797 -0.6275 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8187 -1.7581 -1.9203 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8022 -3.3156 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0007005 (Pahayokolide B)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 -8.987 0.470 -2.127 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.295 1.208 -1.029 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.044 0.896 -0.643 0.00 0.00 C+0 HETATM 4 N UNK 0 -6.409 -0.165 -1.321 0.00 0.00 N+0 HETATM 5 C UNK 0 -5.646 -1.228 -0.777 0.00 0.00 C+0 HETATM 6 O UNK 0 -4.437 -1.344 -1.169 0.00 0.00 O+0 HETATM 7 C UNK 0 -6.114 -2.229 0.209 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.143 -1.671 1.180 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.584 -2.720 2.132 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.999 -2.965 3.342 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.492 -3.974 4.150 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.580 -4.763 3.771 0.00 0.00 C+0 HETATM 13 C UNK 0 -9.170 -4.520 2.557 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.669 -3.517 1.771 0.00 0.00 C+0 HETATM 15 N UNK 0 -4.985 -2.834 0.895 0.00 0.00 N+0 HETATM 16 C UNK 0 -4.725 -4.193 1.057 0.00 0.00 C+0 HETATM 17 O UNK 0 -4.422 -4.595 2.239 0.00 0.00 O+0 HETATM 18 C UNK 0 -4.757 -5.240 0.010 0.00 0.00 C+0 HETATM 19 C UNK 0 -6.127 -5.797 -0.250 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.202 -5.858 -1.746 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.265 -4.802 -2.274 0.00 0.00 C+0 HETATM 22 N UNK 0 -4.216 -4.794 -1.265 0.00 0.00 N+0 HETATM 23 C UNK 0 -2.842 -4.448 -1.314 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.397 -3.852 -2.343 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.842 -4.726 -0.246 0.00 0.00 C+0 HETATM 26 N UNK 0 -0.786 -5.478 -0.849 0.00 0.00 N+0 HETATM 27 C UNK 0 0.539 -5.166 -1.089 0.00 0.00 C+0 HETATM 28 O UNK 0 1.034 -5.499 -2.226 0.00 0.00 O+0 HETATM 29 C UNK 0 1.499 -4.460 -0.148 0.00 0.00 C+0 HETATM 30 C UNK 0 1.143 -4.937 1.239 0.00 0.00 C+0 HETATM 31 C UNK 0 1.228 -6.422 1.414 0.00 0.00 C+0 HETATM 32 C UNK 0 2.556 -7.019 1.186 0.00 0.00 C+0 HETATM 33 N UNK 0 2.780 -8.397 1.081 0.00 0.00 N+0 HETATM 34 O UNK 0 3.529 -6.228 1.084 0.00 0.00 O+0 HETATM 35 N UNK 0 1.373 -3.041 -0.334 0.00 0.00 N+0 HETATM 36 C UNK 0 2.300 -2.000 -0.325 0.00 0.00 C+0 HETATM 37 O UNK 0 2.407 -1.338 -1.441 0.00 0.00 O+0 HETATM 38 C UNK 0 3.176 -1.524 0.757 0.00 0.00 C+0 HETATM 39 O UNK 0 3.689 -2.444 1.613 0.00 0.00 O+0 HETATM 40 C UNK 0 4.136 -0.477 0.296 0.00 0.00 C+0 HETATM 41 C UNK 0 5.088 -0.848 -0.728 0.00 0.00 C+0 HETATM 42 C UNK 0 6.117 -1.880 -0.628 0.00 0.00 C+0 HETATM 43 O UNK 0 6.819 -1.758 -1.920 0.00 0.00 O+0 HETATM 44 C UNK 0 5.802 -3.316 -0.590 0.00 0.00 C+0 HETATM 45 C UNK 0 7.180 -4.070 -0.473 0.00 0.00 C+0 HETATM 46 O UNK 0 7.883 -3.726 -1.595 0.00 0.00 O+0 HETATM 47 C UNK 0 6.950 -5.492 -0.238 0.00 0.00 C+0 HETATM 48 O UNK 0 6.311 -6.016 -1.399 0.00 0.00 O+0 HETATM 49 C UNK 0 8.049 -6.343 0.223 0.00 0.00 C+0 HETATM 50 C UNK 0 9.280 -6.552 -0.551 0.00 0.00 C+0 HETATM 51 C UNK 0 10.132 -5.357 -0.812 0.00 0.00 C+0 HETATM 52 C UNK 0 9.024 -7.341 -1.842 0.00 0.00 C+0 HETATM 53 N UNK 0 3.372 0.750 -0.051 0.00 0.00 N+0 HETATM 54 C UNK 0 3.834 1.965 -0.515 0.00 0.00 C+0 HETATM 55 O UNK 0 3.351 2.328 -1.664 0.00 0.00 O+0 HETATM 56 C UNK 0 4.775 2.820 0.159 0.00 0.00 C+0 HETATM 57 C UNK 0 4.843 2.785 1.643 0.00 0.00 C+0 HETATM 58 C UNK 0 5.726 4.016 1.929 0.00 0.00 C+0 HETATM 59 C UNK 0 6.010 4.596 0.566 0.00 0.00 C+0 HETATM 60 N UNK 0 4.729 4.244 -0.117 0.00 0.00 N+0 HETATM 61 C UNK 0 3.795 5.012 -0.817 0.00 0.00 C+0 HETATM 62 O UNK 0 4.244 5.533 -1.913 0.00 0.00 O+0 HETATM 63 C UNK 0 2.378 5.347 -0.540 0.00 0.00 C+0 HETATM 64 C UNK 0 2.024 5.410 0.907 0.00 0.00 C+0 HETATM 65 C UNK 0 2.820 6.477 1.617 0.00 0.00 C+0 HETATM 66 C UNK 0 2.588 7.845 1.080 0.00 0.00 C+0 HETATM 67 C UNK 0 3.348 8.416 0.087 0.00 0.00 C+0 HETATM 68 C UNK 0 3.132 9.677 -0.408 0.00 0.00 C+0 HETATM 69 C UNK 0 2.106 10.442 0.095 0.00 0.00 C+0 HETATM 70 C UNK 0 1.325 9.897 1.094 0.00 0.00 C+0 HETATM 71 C UNK 0 1.546 8.620 1.593 0.00 0.00 C+0 HETATM 72 N UNK 0 1.433 4.687 -1.401 0.00 0.00 N+0 HETATM 73 C UNK 0 0.132 4.254 -1.195 0.00 0.00 C+0 HETATM 74 O UNK 0 -0.076 2.966 -1.180 0.00 0.00 O+0 HETATM 75 C UNK 0 -1.125 5.003 -0.982 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.188 6.373 -1.554 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.678 7.466 -0.664 0.00 0.00 C+0 HETATM 78 O UNK 0 -0.670 6.424 -2.858 0.00 0.00 O+0 HETATM 79 N UNK 0 -1.611 4.873 0.374 0.00 0.00 N+0 HETATM 80 C UNK 0 -2.618 5.615 0.981 0.00 0.00 C+0 HETATM 81 O UNK 0 -2.473 5.812 2.241 0.00 0.00 O+0 HETATM 82 C UNK 0 -3.817 6.204 0.403 0.00 0.00 C+0 HETATM 83 C UNK 0 -4.135 7.428 0.904 0.00 0.00 C+0 HETATM 84 C UNK 0 -3.349 8.119 1.946 0.00 0.00 C+0 HETATM 85 N UNK 0 -4.631 5.614 -0.593 0.00 0.00 N+0 HETATM 86 C UNK 0 -5.157 4.327 -0.752 0.00 0.00 C+0 HETATM 87 O UNK 0 -6.389 4.133 -1.133 0.00 0.00 O+0 HETATM 88 C UNK 0 -4.508 3.011 -0.548 0.00 0.00 C+0 HETATM 89 C UNK 0 -4.632 2.301 -1.914 0.00 0.00 C+0 HETATM 90 O UNK 0 -3.974 3.131 -2.827 0.00 0.00 O+0 HETATM 91 N UNK 0 -5.161 2.226 0.480 0.00 0.00 N+0 HETATM 92 C UNK 0 -6.477 1.708 0.426 0.00 0.00 C+0 HETATM 93 O UNK 0 -7.273 1.964 1.402 0.00 0.00 O+0 HETATM 94 H UNK 0 -10.046 0.297 -1.864 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.960 1.020 -3.092 0.00 0.00 H+0 HETATM 96 H UNK 0 -8.541 -0.527 -2.317 0.00 0.00 H+0 HETATM 97 H UNK 0 -8.850 2.013 -0.538 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.542 -0.127 -2.389 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.678 -2.994 -0.381 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.730 -0.826 1.769 0.00 0.00 H+0 HETATM 101 H UNK 0 -8.023 -1.388 0.574 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.148 -2.349 3.641 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.032 -4.167 5.102 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.956 -5.550 4.413 0.00 0.00 H+0 HETATM 105 H UNK 0 -10.018 -5.127 2.254 0.00 0.00 H+0 HETATM 106 H UNK 0 -9.152 -3.333 0.801 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.301 -2.133 1.307 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.124 -6.108 0.297 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.219 -6.871 0.102 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.949 -5.276 0.233 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.859 -6.835 -2.163 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.243 -5.675 -2.081 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.756 -3.840 -2.416 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.895 -5.135 -3.268 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.275 -5.403 0.552 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.559 -3.824 0.302 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.088 -6.460 -1.178 0.00 0.00 H+0 HETATM 118 H UNK 0 2.508 -4.843 -0.378 0.00 0.00 H+0 HETATM 119 H UNK 0 0.213 -4.545 1.646 0.00 0.00 H+0 HETATM 120 H UNK 0 1.945 -4.527 1.938 0.00 0.00 H+0 HETATM 121 H UNK 0 0.973 -6.689 2.486 0.00 0.00 H+0 HETATM 122 H UNK 0 0.458 -6.972 0.825 0.00 0.00 H+0 HETATM 123 H UNK 0 2.178 -9.127 1.530 0.00 0.00 H+0 HETATM 124 H UNK 0 3.616 -8.722 0.511 0.00 0.00 H+0 HETATM 125 H UNK 0 0.349 -2.744 -0.536 0.00 0.00 H+0 HETATM 126 H UNK 0 2.458 -0.854 1.455 0.00 0.00 H+0 HETATM 127 H UNK 0 3.872 -2.013 2.492 0.00 0.00 H+0 HETATM 128 H UNK 0 4.719 -0.213 1.259 0.00 0.00 H+0 HETATM 129 H UNK 0 4.580 -1.044 -1.754 0.00 0.00 H+0 HETATM 130 H UNK 0 5.600 0.170 -1.036 0.00 0.00 H+0 HETATM 131 H UNK 0 6.887 -1.563 0.126 0.00 0.00 H+0 HETATM 132 H UNK 0 6.196 -2.211 -2.544 0.00 0.00 H+0 HETATM 133 H UNK 0 5.116 -3.731 0.105 0.00 0.00 H+0 HETATM 134 H UNK 0 5.456 -3.697 -1.615 0.00 0.00 H+0 HETATM 135 H UNK 0 7.701 -3.628 0.422 0.00 0.00 H+0 HETATM 136 H UNK 0 8.609 -3.075 -1.466 0.00 0.00 H+0 HETATM 137 H UNK 0 6.111 -5.552 0.585 0.00 0.00 H+0 HETATM 138 H UNK 0 6.750 -5.526 -2.160 0.00 0.00 H+0 HETATM 139 H UNK 0 7.655 -7.408 0.453 0.00 0.00 H+0 HETATM 140 H UNK 0 8.402 -6.026 1.273 0.00 0.00 H+0 HETATM 141 H UNK 0 9.923 -7.258 0.056 0.00 0.00 H+0 HETATM 142 H UNK 0 9.896 -4.564 -0.079 0.00 0.00 H+0 HETATM 143 H UNK 0 10.174 -5.028 -1.867 0.00 0.00 H+0 HETATM 144 H UNK 0 11.231 -5.581 -0.584 0.00 0.00 H+0 HETATM 145 H UNK 0 8.848 -6.677 -2.707 0.00 0.00 H+0 HETATM 146 H UNK 0 9.901 -7.975 -2.084 0.00 0.00 H+0 HETATM 147 H UNK 0 8.186 -8.032 -1.621 0.00 0.00 H+0 HETATM 148 H UNK 0 2.315 0.629 0.083 0.00 0.00 H+0 HETATM 149 H UNK 0 5.813 2.484 -0.189 0.00 0.00 H+0 HETATM 150 H UNK 0 3.888 2.943 2.168 0.00 0.00 H+0 HETATM 151 H UNK 0 5.330 1.880 2.071 0.00 0.00 H+0 HETATM 152 H UNK 0 5.262 4.704 2.640 0.00 0.00 H+0 HETATM 153 H UNK 0 6.708 3.640 2.329 0.00 0.00 H+0 HETATM 154 H UNK 0 6.310 5.613 0.518 0.00 0.00 H+0 HETATM 155 H UNK 0 6.774 3.922 0.079 0.00 0.00 H+0 HETATM 156 H UNK 0 2.274 6.454 -0.871 0.00 0.00 H+0 HETATM 157 H UNK 0 2.254 4.450 1.456 0.00 0.00 H+0 HETATM 158 H UNK 0 0.970 5.584 1.068 0.00 0.00 H+0 HETATM 159 H UNK 0 3.916 6.318 1.543 0.00 0.00 H+0 HETATM 160 H UNK 0 2.580 6.528 2.699 0.00 0.00 H+0 HETATM 161 H UNK 0 4.177 7.846 -0.353 0.00 0.00 H+0 HETATM 162 H UNK 0 3.746 10.115 -1.196 0.00 0.00 H+0 HETATM 163 H UNK 0 1.912 11.456 -0.287 0.00 0.00 H+0 HETATM 164 H UNK 0 0.504 10.488 1.500 0.00 0.00 H+0 HETATM 165 H UNK 0 0.904 8.234 2.377 0.00 0.00 H+0 HETATM 166 H UNK 0 1.845 4.499 -2.375 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.964 4.444 -1.575 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.290 6.647 -1.724 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.340 8.370 -0.674 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.632 7.130 0.389 0.00 0.00 H+0 HETATM 171 H UNK 0 0.333 7.819 -0.965 0.00 0.00 H+0 HETATM 172 H UNK 0 0.192 6.904 -2.774 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.141 4.123 0.970 0.00 0.00 H+0 HETATM 174 H UNK 0 -5.028 7.934 0.499 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.266 8.141 1.778 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.613 7.718 2.973 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.663 9.183 1.992 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.888 6.320 -1.372 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.450 3.016 -0.359 0.00 0.00 H+0 HETATM 180 H UNK 0 -4.144 1.333 -1.928 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.696 2.323 -2.228 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.289 4.048 -2.843 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.623 2.008 1.378 0.00 0.00 H+0 CONECT 1 2 94 95 96 CONECT 2 1 3 97 CONECT 3 2 4 92 CONECT 4 3 5 98 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 15 99 CONECT 8 7 9 100 101 CONECT 9 8 10 14 CONECT 10 9 11 102 CONECT 11 10 12 103 CONECT 12 11 13 104 CONECT 13 12 14 105 CONECT 14 13 9 106 CONECT 15 7 16 107 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 22 108 CONECT 19 18 20 109 110 CONECT 20 19 21 111 112 CONECT 21 20 22 113 114 CONECT 22 21 23 18 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 115 116 CONECT 26 25 27 117 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 35 118 CONECT 30 29 31 119 120 CONECT 31 30 32 121 122 CONECT 32 31 33 34 CONECT 33 32 123 124 CONECT 34 32 CONECT 35 29 36 125 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 126 CONECT 39 38 127 CONECT 40 38 41 53 128 CONECT 41 40 42 129 130 CONECT 42 41 43 44 131 CONECT 43 42 132 CONECT 44 42 45 133 134 CONECT 45 44 46 47 135 CONECT 46 45 136 CONECT 47 45 48 49 137 CONECT 48 47 138 CONECT 49 47 50 139 140 CONECT 50 49 51 52 141 CONECT 51 50 142 143 144 CONECT 52 50 145 146 147 CONECT 53 40 54 148 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 60 149 CONECT 57 56 58 150 151 CONECT 58 57 59 152 153 CONECT 59 58 60 154 155 CONECT 60 59 61 56 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 72 156 CONECT 64 63 65 157 158 CONECT 65 64 66 159 160 CONECT 66 65 67 71 CONECT 67 66 68 161 CONECT 68 67 69 162 CONECT 69 68 70 163 CONECT 70 69 71 164 CONECT 71 70 66 165 CONECT 72 63 73 166 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 79 167 CONECT 76 75 77 78 168 CONECT 77 76 169 170 171 CONECT 78 76 172 CONECT 79 75 80 173 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 85 CONECT 83 82 84 174 CONECT 84 83 175 176 177 CONECT 85 82 86 178 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 91 179 CONECT 89 88 90 180 181 CONECT 90 89 182 CONECT 91 88 92 183 CONECT 92 91 93 3 CONECT 93 92 CONECT 94 1 CONECT 95 1 CONECT 96 1 CONECT 97 2 CONECT 98 4 CONECT 99 7 CONECT 100 8 CONECT 101 8 CONECT 102 10 CONECT 103 11 CONECT 104 12 CONECT 105 13 CONECT 106 14 CONECT 107 15 CONECT 108 18 CONECT 109 19 CONECT 110 19 CONECT 111 20 CONECT 112 20 CONECT 113 21 CONECT 114 21 CONECT 115 25 CONECT 116 25 CONECT 117 26 CONECT 118 29 CONECT 119 30 CONECT 120 30 CONECT 121 31 CONECT 122 31 CONECT 123 33 CONECT 124 33 CONECT 125 35 CONECT 126 38 CONECT 127 39 CONECT 128 40 CONECT 129 41 CONECT 130 41 CONECT 131 42 CONECT 132 43 CONECT 133 44 CONECT 134 44 CONECT 135 45 CONECT 136 46 CONECT 137 47 CONECT 138 48 CONECT 139 49 CONECT 140 49 CONECT 141 50 CONECT 142 51 CONECT 143 51 CONECT 144 51 CONECT 145 52 CONECT 146 52 CONECT 147 52 CONECT 148 53 CONECT 149 56 CONECT 150 57 CONECT 151 57 CONECT 152 58 CONECT 153 58 CONECT 154 59 CONECT 155 59 CONECT 156 63 CONECT 157 64 CONECT 158 64 CONECT 159 65 CONECT 160 65 CONECT 161 67 CONECT 162 68 CONECT 163 69 CONECT 164 70 CONECT 165 71 CONECT 166 72 CONECT 167 75 CONECT 168 76 CONECT 169 77 CONECT 170 77 CONECT 171 77 CONECT 172 78 CONECT 173 79 CONECT 174 83 CONECT 175 84 CONECT 176 84 CONECT 177 84 CONECT 178 85 CONECT 179 88 CONECT 180 89 CONECT 181 89 CONECT 182 90 CONECT 183 91 MASTER 0 0 0 0 0 0 0 0 183 0 374 0 END SMILES for NP0007005 (Pahayokolide B)[H]OC([H])([H])[C@]1([H])N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([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@@]3([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])C3([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])C2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])=C(/[H])C([H])([H])[H] INCHI for NP0007005 (Pahayokolide B)InChI=1S/C63H90N12O18/c1-6-39-55(85)72-45(33-76)58(88)67-40(7-2)56(86)73-52(35(5)77)61(91)69-42(23-22-36-16-10-8-11-17-36)63(93)75-27-15-21-47(75)60(90)70-43(30-38(78)31-49(80)48(79)28-34(3)4)53(83)62(92)68-41(24-25-50(64)81)54(84)65-32-51(82)74-26-14-20-46(74)59(89)71-44(57(87)66-39)29-37-18-12-9-13-19-37/h6-13,16-19,34-35,38,41-49,52-53,76-80,83H,14-15,20-33H2,1-5H3,(H2,64,81)(H,65,84)(H,66,87)(H,67,88)(H,68,92)(H,69,91)(H,70,90)(H,71,89)(H,72,85)(H,73,86)/b39-6-,40-7+/t35-,38+,41+,42+,43-,44+,45+,46-,47+,48+,49+,52+,53+/m1/s1 3D Structure for NP0007005 (Pahayokolide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C63H90N12O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1303.4790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1302.64960 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(6S,9S,10R,13S,19S,22S,25E,28S,31Z,34S,37R)-34-benzyl-25,31-diethylidene-9-hydroxy-22-[(1R)-1-hydroxyethyl]-28-(hydroxymethyl)-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-19-(2-phenylethyl)-10-[(2S,4S,5S)-2,4,5-trihydroxy-7-methyloctyl]-1,4,7,11,17,20,23,26,29,32,35-undecaazatricyclo[35.3.0.0^{13,17}]tetracontan-6-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(6S,9S,10R,13S,19S,22S,25E,28S,31Z,34S,37R)-34-benzyl-25,31-diethylidene-9-hydroxy-22-[(1R)-1-hydroxyethyl]-28-(hydroxymethyl)-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-19-(2-phenylethyl)-10-[(2S,4S,5S)-2,4,5-trihydroxy-7-methyloctyl]-1,4,7,11,17,20,23,26,29,32,35-undecaazatricyclo[35.3.0.0^{13,17}]tetracontan-6-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C\C=C1/NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C2CCCN2C(=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/C63H90N12O18/c1-6-39-55(85)72-45(33-76)58(88)67-40(7-2)56(86)73-52(35(5)77)61(91)69-42(23-22-36-16-10-8-11-17-36)63(93)75-27-15-21-47(75)60(90)70-43(30-38(78)31-49(80)48(79)28-34(3)4)53(83)62(92)68-41(24-25-50(64)81)54(84)65-32-51(82)74-26-14-20-46(74)59(89)71-44(57(87)66-39)29-37-18-12-9-13-19-37/h6-13,16-19,34-35,38,41-49,52-53,76-80,83H,14-15,20-33H2,1-5H3,(H2,64,81)(H,65,84)(H,66,87)(H,67,88)(H,68,92)(H,69,91)(H,70,90)(H,71,89)(H,72,85)(H,73,86)/b39-6-,40-7+/t35-,38?,41+,42+,43?,44+,45+,46?,47+,48?,49?,52+,53?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OIVBMJYHGKIQDX-RELJIIIESA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA006710 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445510 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584997 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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