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Showing NP-Card for L-156,602 (NP0008986)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 06:27:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:01:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0008986 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | L-156,602 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | L-156,602 is found in Streptomyces sp. and Streptomyces sp. MA6348. It was first documented in 1991 (PMID: 2010362). Based on a literature review very few articles have been published on (2R)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-6-methyl-5-[(2S)-2-methylbutyl]oxan-2-yl]-N-[(6S,9R,16S,17S,20R,23S)-5,7,21-trihydroxy-6,20-dimethyl-2,8,15,19,22-pentaoxo-17-(propan-2-yl)-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0⁹,¹⁴]Heptacos-4-en-16-yl]propanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0008986 (L-156,602)Mrv1652307012120303D 123126 0 0 0 0 999 V2000 8.3746 -2.5509 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 -1.9458 1.0582 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2593 -0.5272 1.2337 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7778 -0.0462 2.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7438 -0.5735 1.2699 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1532 0.7935 1.4316 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5236 1.7172 0.2922 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7784 1.1803 -0.9387 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2877 1.0579 -0.6553 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0120 -0.3143 -0.5486 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 1.7027 -1.7669 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9792 1.0777 -3.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 3.0395 -1.8704 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 1.5935 -1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 2.6444 -2.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 0.4523 -1.2767 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 0.4215 -1.2834 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5415 0.4559 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 -0.7160 0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 1.4770 1.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2242 1.1285 2.2516 N 0 0 1 0 0 0 0 0 0 0 0 0 0.4562 2.2335 3.1104 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8278 2.8636 3.6140 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9002 2.7995 2.5439 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1713 2.7295 1.2036 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9019 3.3832 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 3.5776 -0.9294 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 3.8588 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 5.2702 -0.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5007 3.2429 -0.0520 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7482 2.4373 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9784 2.5236 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0225 3.1688 2.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3951 1.1798 1.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5481 0.6592 0.4350 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4194 -0.5905 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4570 -0.4966 -1.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2616 -1.9053 0.1457 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1812 -2.9371 -0.2537 N 0 0 2 0 0 0 0 0 0 0 0 0 -7.8879 -3.4014 0.8804 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2196 -3.4145 2.1906 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9282 -2.6894 2.3405 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2262 -2.4427 1.0158 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7790 -3.7854 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5038 -4.7684 0.8168 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6142 -4.0271 -0.2306 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 -5.1345 0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1184 -3.1742 -1.3074 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2486 -4.0213 -2.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 -2.9681 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0257 -4.0991 -0.9569 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 -1.8417 -1.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5005 -0.8760 -2.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3284 -0.5754 -3.1942 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5370 0.2897 -4.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5716 0.2039 -2.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0685 1.6771 0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6517 0.7773 1.5196 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2251 1.1392 2.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6077 -3.3335 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0065 -1.7607 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2292 -3.0655 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4913 -2.5657 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9150 -1.9390 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6696 0.1246 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5772 1.0161 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2634 -0.6378 3.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8626 -0.2922 2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4069 -1.2545 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4564 -1.0639 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5662 1.2382 2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5779 1.7681 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0587 2.7025 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9941 1.9382 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2119 0.2282 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1244 -0.7804 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 0.2050 -3.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 1.8334 -3.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0258 0.8030 -3.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1607 3.5187 -2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 -0.4287 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4218 1.2472 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 0.3465 2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9434 1.8186 4.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 2.9697 2.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1512 2.4555 4.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 3.9324 3.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 3.7712 2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 1.9717 2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 3.4636 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7165 5.4686 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2885 4.0943 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7211 2.6472 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9796 2.8001 -2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5523 1.3743 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8131 0.4872 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3780 0.5857 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0224 1.4248 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7130 -3.6510 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8634 -2.8273 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2409 -4.4511 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1435 -4.4803 2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9306 -2.9565 2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0336 -1.7319 2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -3.3246 2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 -1.7727 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2699 -5.0196 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6895 -2.2712 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6702 -4.9605 -2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3294 -4.2550 -2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 -3.4757 -3.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 -1.2388 -2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 -1.4586 -3.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 1.3588 -3.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9286 0.0612 -5.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 -0.0403 -4.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8404 -0.0805 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4169 -0.0918 -3.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 1.2982 -2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -0.2409 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 0.2108 3.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2032 1.5287 2.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 1.8231 3.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 6 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 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 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 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 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 9 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 6 1 0 0 0 0 53 17 1 0 0 0 0 25 20 1 0 0 0 0 43 38 1 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 1 62 1 0 0 0 0 2 63 1 0 0 0 0 2 64 1 0 0 0 0 3 65 1 6 0 0 0 4 66 1 0 0 0 0 4 67 1 0 0 0 0 4 68 1 0 0 0 0 5 69 1 0 0 0 0 5 70 1 0 0 0 0 6 71 1 1 0 0 0 7 72 1 0 0 0 0 7 73 1 0 0 0 0 8 74 1 0 0 0 0 8 75 1 0 0 0 0 10 76 1 0 0 0 0 12 77 1 0 0 0 0 12 78 1 0 0 0 0 12 79 1 0 0 0 0 13 80 1 0 0 0 0 16 81 1 0 0 0 0 17 82 1 6 0 0 0 21 83 1 0 0 0 0 22 84 1 0 0 0 0 22 85 1 0 0 0 0 23 86 1 0 0 0 0 23 87 1 0 0 0 0 24 88 1 0 0 0 0 24 89 1 0 0 0 0 25 90 1 1 0 0 0 29 91 1 0 0 0 0 30 92 1 6 0 0 0 31 93 1 0 0 0 0 31 94 1 0 0 0 0 31 95 1 0 0 0 0 34 96 1 0 0 0 0 35 97 1 0 0 0 0 35 98 1 0 0 0 0 39 99 1 0 0 0 0 40100 1 0 0 0 0 40101 1 0 0 0 0 41102 1 0 0 0 0 41103 1 0 0 0 0 42104 1 0 0 0 0 42105 1 0 0 0 0 43106 1 1 0 0 0 47107 1 0 0 0 0 48108 1 6 0 0 0 49109 1 0 0 0 0 49110 1 0 0 0 0 49111 1 0 0 0 0 53112 1 6 0 0 0 54113 1 6 0 0 0 55114 1 0 0 0 0 55115 1 0 0 0 0 55116 1 0 0 0 0 56117 1 0 0 0 0 56118 1 0 0 0 0 56119 1 0 0 0 0 58120 1 6 0 0 0 59121 1 0 0 0 0 59122 1 0 0 0 0 59123 1 0 0 0 0 M END 3D MOL for NP0008986 (L-156,602)RDKit 3D 123126 0 0 0 0 0 0 0 0999 V2000 8.3746 -2.5509 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 -1.9458 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2593 -0.5272 1.2337 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7778 -0.0462 2.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7438 -0.5735 1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1532 0.7935 1.4316 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5236 1.7172 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7784 1.1803 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2877 1.0579 -0.6553 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0120 -0.3143 -0.5486 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 1.7027 -1.7669 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9792 1.0777 -3.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 3.0395 -1.8704 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 1.5935 -1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 2.6444 -2.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 0.4523 -1.2767 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 0.4215 -1.2834 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5415 0.4559 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 -0.7160 0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 1.4770 1.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2242 1.1285 2.2516 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 2.2335 3.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8278 2.8636 3.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9002 2.7995 2.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1713 2.7295 1.2036 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9019 3.3832 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 3.5776 -0.9294 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 3.8588 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 5.2702 -0.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5007 3.2429 -0.0520 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7482 2.4373 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9784 2.5236 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0225 3.1688 2.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3951 1.1798 1.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5481 0.6592 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4194 -0.5905 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4570 -0.4966 -1.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2616 -1.9053 0.1457 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1812 -2.9371 -0.2537 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8879 -3.4014 0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2196 -3.4145 2.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9282 -2.6894 2.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2262 -2.4427 1.0158 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7790 -3.7854 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5038 -4.7684 0.8168 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6142 -4.0271 -0.2306 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 -5.1345 0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1184 -3.1742 -1.3074 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2486 -4.0213 -2.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 -2.9681 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0257 -4.0991 -0.9569 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 -1.8417 -1.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5005 -0.8760 -2.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3284 -0.5754 -3.1942 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5370 0.2897 -4.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5716 0.2039 -2.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0685 1.6771 0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6517 0.7773 1.5196 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2251 1.1392 2.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6077 -3.3335 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0065 -1.7607 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2292 -3.0655 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4913 -2.5657 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9150 -1.9390 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6696 0.1246 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5772 1.0161 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2634 -0.6378 3.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8626 -0.2922 2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4069 -1.2545 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4564 -1.0639 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5662 1.2382 2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5779 1.7681 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0587 2.7025 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9941 1.9382 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2119 0.2282 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1244 -0.7804 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 0.2050 -3.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 1.8334 -3.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0258 0.8030 -3.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1607 3.5187 -2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 -0.4287 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4218 1.2472 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 0.3465 2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9434 1.8186 4.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 2.9697 2.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1512 2.4555 4.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 3.9324 3.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 3.7712 2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 1.9717 2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 3.4636 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7165 5.4686 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2885 4.0943 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7211 2.6472 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9796 2.8001 -2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5523 1.3743 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8131 0.4872 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3780 0.5857 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0224 1.4248 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7130 -3.6510 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8634 -2.8273 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2409 -4.4511 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1435 -4.4803 2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9306 -2.9565 2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0336 -1.7319 2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -3.3246 2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 -1.7727 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2699 -5.0196 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6895 -2.2712 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6702 -4.9605 -2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3294 -4.2550 -2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 -3.4757 -3.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 -1.2388 -2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 -1.4586 -3.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 1.3588 -3.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9286 0.0612 -5.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 -0.0403 -4.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8404 -0.0805 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4169 -0.0918 -3.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 1.2982 -2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -0.2409 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 0.2108 3.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2032 1.5287 2.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 1.8231 3.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 9 11 1 0 11 12 1 0 11 13 1 6 11 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 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 28 30 1 0 30 31 1 0 30 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 48 50 1 0 50 51 2 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 9 57 1 0 57 58 1 0 58 59 1 0 58 6 1 0 53 17 1 0 25 20 1 0 43 38 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 6 4 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 1 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 10 76 1 0 12 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 16 81 1 0 17 82 1 6 21 83 1 0 22 84 1 0 22 85 1 0 23 86 1 0 23 87 1 0 24 88 1 0 24 89 1 0 25 90 1 1 29 91 1 0 30 92 1 6 31 93 1 0 31 94 1 0 31 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 39 99 1 0 40100 1 0 40101 1 0 41102 1 0 41103 1 0 42104 1 0 42105 1 0 43106 1 1 47107 1 0 48108 1 6 49109 1 0 49110 1 0 49111 1 0 53112 1 6 54113 1 6 55114 1 0 55115 1 0 55116 1 0 56117 1 0 56118 1 0 56119 1 0 58120 1 6 59121 1 0 59122 1 0 59123 1 0 M END 3D SDF for NP0008986 (L-156,602)Mrv1652307012120303D 123126 0 0 0 0 999 V2000 8.3746 -2.5509 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 -1.9458 1.0582 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2593 -0.5272 1.2337 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7778 -0.0462 2.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7438 -0.5735 1.2699 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1532 0.7935 1.4316 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5236 1.7172 0.2922 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7784 1.1803 -0.9387 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2877 1.0579 -0.6553 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0120 -0.3143 -0.5486 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 1.7027 -1.7669 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9792 1.0777 -3.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 3.0395 -1.8704 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 1.5935 -1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 2.6444 -2.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 0.4523 -1.2767 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 0.4215 -1.2834 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5415 0.4559 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 -0.7160 0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 1.4770 1.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2242 1.1285 2.2516 N 0 0 1 0 0 0 0 0 0 0 0 0 0.4562 2.2335 3.1104 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8278 2.8636 3.6140 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9002 2.7995 2.5439 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1713 2.7295 1.2036 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9019 3.3832 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 3.5776 -0.9294 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 3.8588 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 5.2702 -0.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5007 3.2429 -0.0520 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7482 2.4373 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9784 2.5236 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0225 3.1688 2.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3951 1.1798 1.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5481 0.6592 0.4350 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4194 -0.5905 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4570 -0.4966 -1.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2616 -1.9053 0.1457 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1812 -2.9371 -0.2537 N 0 0 2 0 0 0 0 0 0 0 0 0 -7.8879 -3.4014 0.8804 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2196 -3.4145 2.1906 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9282 -2.6894 2.3405 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2262 -2.4427 1.0158 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7790 -3.7854 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5038 -4.7684 0.8168 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6142 -4.0271 -0.2306 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 -5.1345 0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1184 -3.1742 -1.3074 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2486 -4.0213 -2.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 -2.9681 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0257 -4.0991 -0.9569 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 -1.8417 -1.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5005 -0.8760 -2.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3284 -0.5754 -3.1942 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5370 0.2897 -4.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5716 0.2039 -2.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0685 1.6771 0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6517 0.7773 1.5196 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2251 1.1392 2.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6077 -3.3335 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0065 -1.7607 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2292 -3.0655 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4913 -2.5657 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9150 -1.9390 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6696 0.1246 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5772 1.0161 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2634 -0.6378 3.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8626 -0.2922 2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4069 -1.2545 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4564 -1.0639 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5662 1.2382 2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5779 1.7681 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0587 2.7025 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9941 1.9382 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2119 0.2282 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1244 -0.7804 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 0.2050 -3.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 1.8334 -3.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0258 0.8030 -3.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1607 3.5187 -2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 -0.4287 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4218 1.2472 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 0.3465 2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9434 1.8186 4.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 2.9697 2.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1512 2.4555 4.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 3.9324 3.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 3.7712 2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 1.9717 2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 3.4636 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7165 5.4686 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2885 4.0943 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7211 2.6472 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9796 2.8001 -2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5523 1.3743 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8131 0.4872 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3780 0.5857 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0224 1.4248 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7130 -3.6510 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8634 -2.8273 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2409 -4.4511 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1435 -4.4803 2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9306 -2.9565 2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0336 -1.7319 2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -3.3246 2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 -1.7727 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2699 -5.0196 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6895 -2.2712 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6702 -4.9605 -2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3294 -4.2550 -2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 -3.4757 -3.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 -1.2388 -2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 -1.4586 -3.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 1.3588 -3.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9286 0.0612 -5.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 -0.0403 -4.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8404 -0.0805 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4169 -0.0918 -3.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 1.2982 -2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -0.2409 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 0.2108 3.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2032 1.5287 2.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 1.8231 3.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 6 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 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 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 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 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 9 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 6 1 0 0 0 0 53 17 1 0 0 0 0 25 20 1 0 0 0 0 43 38 1 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 1 62 1 0 0 0 0 2 63 1 0 0 0 0 2 64 1 0 0 0 0 3 65 1 6 0 0 0 4 66 1 0 0 0 0 4 67 1 0 0 0 0 4 68 1 0 0 0 0 5 69 1 0 0 0 0 5 70 1 0 0 0 0 6 71 1 1 0 0 0 7 72 1 0 0 0 0 7 73 1 0 0 0 0 8 74 1 0 0 0 0 8 75 1 0 0 0 0 10 76 1 0 0 0 0 12 77 1 0 0 0 0 12 78 1 0 0 0 0 12 79 1 0 0 0 0 13 80 1 0 0 0 0 16 81 1 0 0 0 0 17 82 1 6 0 0 0 21 83 1 0 0 0 0 22 84 1 0 0 0 0 22 85 1 0 0 0 0 23 86 1 0 0 0 0 23 87 1 0 0 0 0 24 88 1 0 0 0 0 24 89 1 0 0 0 0 25 90 1 1 0 0 0 29 91 1 0 0 0 0 30 92 1 6 0 0 0 31 93 1 0 0 0 0 31 94 1 0 0 0 0 31 95 1 0 0 0 0 34 96 1 0 0 0 0 35 97 1 0 0 0 0 35 98 1 0 0 0 0 39 99 1 0 0 0 0 40100 1 0 0 0 0 40101 1 0 0 0 0 41102 1 0 0 0 0 41103 1 0 0 0 0 42104 1 0 0 0 0 42105 1 0 0 0 0 43106 1 1 0 0 0 47107 1 0 0 0 0 48108 1 6 0 0 0 49109 1 0 0 0 0 49110 1 0 0 0 0 49111 1 0 0 0 0 53112 1 6 0 0 0 54113 1 6 0 0 0 55114 1 0 0 0 0 55115 1 0 0 0 0 55116 1 0 0 0 0 56117 1 0 0 0 0 56118 1 0 0 0 0 56119 1 0 0 0 0 58120 1 6 0 0 0 59121 1 0 0 0 0 59122 1 0 0 0 0 59123 1 0 0 0 0 M END > <DATABASE_ID> NP0008986 > <DATABASE_NAME> NP-MRD > <SMILES> [H]ON1C(=O)[C@@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N(O[H])C(=O)[C@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@@]([H])(N([H])C(=O)[C@](O[H])(C([H])([H])[H])[C@]2(O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(OC(=O)[C@@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C38H64N8O13/c1-9-21(4)18-25-14-15-38(55,59-24(25)7)37(8,54)36(53)42-29-30(20(2)3)58-35(52)23(6)46(57)32(49)26-12-10-16-40-43(26)28(47)19-39-31(48)22(5)45(56)33(50)27-13-11-17-41-44(27)34(29)51/h20-27,29-30,40-41,54-57H,9-19H2,1-8H3,(H,39,48)(H,42,53)/t21-,22-,23+,24+,25+,26-,27+,29-,30-,37+,38+/m0/s1 > <INCHI_KEY> ZJZOPNINWIGNQW-SYYWPETLSA-N > <FORMULA> C38H64N8O13 > <MOLECULAR_WEIGHT> 840.973 > <EXACT_MASS> 840.459284153 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 123 > <JCHEM_AVERAGE_POLARIZABILITY> 86.04199711483223 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-N-[(6S,9R,16S,17S,20R,23S)-7,21-dihydroxy-6,20-dimethyl-2,5,8,15,19,22-hexaoxo-17-(propan-2-yl)-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0^{9,14}]heptacosan-16-yl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-6-methyl-5-[(2S)-2-methylbutyl]oxan-2-yl]propanamide > <ALOGPS_LOGP> 0.82 > <JCHEM_LOGP> -0.46905696633333355 > <ALOGPS_LOGS> -3.33 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 7.945641956394265 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.341877713365398 > <JCHEM_PKA_STRONGEST_BASIC> 4.135829942992002 > <JCHEM_POLAR_SURFACE_AREA> 279.95000000000005 > <JCHEM_REFRACTIVITY> 227.97350000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.90e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-N-[(6S,9R,16S,17S,20R,23S)-7,21-dihydroxy-17-isopropyl-6,20-dimethyl-2,5,8,15,19,22-hexaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0^{9,14}]heptacosan-16-yl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-6-methyl-5-[(2S)-2-methylbutyl]oxan-2-yl]propanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0008986 (L-156,602)RDKit 3D 123126 0 0 0 0 0 0 0 0999 V2000 8.3746 -2.5509 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 -1.9458 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2593 -0.5272 1.2337 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7778 -0.0462 2.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7438 -0.5735 1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1532 0.7935 1.4316 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5236 1.7172 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7784 1.1803 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2877 1.0579 -0.6553 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0120 -0.3143 -0.5486 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 1.7027 -1.7669 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9792 1.0777 -3.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 3.0395 -1.8704 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 1.5935 -1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 2.6444 -2.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 0.4523 -1.2767 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 0.4215 -1.2834 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5415 0.4559 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 -0.7160 0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 1.4770 1.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2242 1.1285 2.2516 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 2.2335 3.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8278 2.8636 3.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9002 2.7995 2.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1713 2.7295 1.2036 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9019 3.3832 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 3.5776 -0.9294 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 3.8588 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 5.2702 -0.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5007 3.2429 -0.0520 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7482 2.4373 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9784 2.5236 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0225 3.1688 2.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3951 1.1798 1.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5481 0.6592 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4194 -0.5905 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4570 -0.4966 -1.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2616 -1.9053 0.1457 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1812 -2.9371 -0.2537 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8879 -3.4014 0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2196 -3.4145 2.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9282 -2.6894 2.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2262 -2.4427 1.0158 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7790 -3.7854 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5038 -4.7684 0.8168 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6142 -4.0271 -0.2306 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 -5.1345 0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1184 -3.1742 -1.3074 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2486 -4.0213 -2.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 -2.9681 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0257 -4.0991 -0.9569 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 -1.8417 -1.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5005 -0.8760 -2.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3284 -0.5754 -3.1942 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5370 0.2897 -4.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5716 0.2039 -2.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0685 1.6771 0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6517 0.7773 1.5196 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2251 1.1392 2.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6077 -3.3335 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0065 -1.7607 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2292 -3.0655 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4913 -2.5657 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9150 -1.9390 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6696 0.1246 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5772 1.0161 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2634 -0.6378 3.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8626 -0.2922 2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4069 -1.2545 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4564 -1.0639 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5662 1.2382 2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5779 1.7681 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0587 2.7025 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9941 1.9382 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2119 0.2282 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1244 -0.7804 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 0.2050 -3.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 1.8334 -3.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0258 0.8030 -3.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1607 3.5187 -2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 -0.4287 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4218 1.2472 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 0.3465 2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9434 1.8186 4.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 2.9697 2.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1512 2.4555 4.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 3.9324 3.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 3.7712 2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 1.9717 2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 3.4636 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7165 5.4686 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2885 4.0943 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7211 2.6472 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9796 2.8001 -2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5523 1.3743 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8131 0.4872 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3780 0.5857 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0224 1.4248 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7130 -3.6510 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8634 -2.8273 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2409 -4.4511 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1435 -4.4803 2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9306 -2.9565 2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0336 -1.7319 2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -3.3246 2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 -1.7727 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2699 -5.0196 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6895 -2.2712 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6702 -4.9605 -2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3294 -4.2550 -2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 -3.4757 -3.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 -1.2388 -2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 -1.4586 -3.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 1.3588 -3.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9286 0.0612 -5.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 -0.0403 -4.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8404 -0.0805 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4169 -0.0918 -3.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 1.2982 -2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -0.2409 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 0.2108 3.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2032 1.5287 2.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 1.8231 3.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 9 11 1 0 11 12 1 0 11 13 1 6 11 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 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 28 30 1 0 30 31 1 0 30 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 48 50 1 0 50 51 2 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 9 57 1 0 57 58 1 0 58 59 1 0 58 6 1 0 53 17 1 0 25 20 1 0 43 38 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 6 4 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 1 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 10 76 1 0 12 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 16 81 1 0 17 82 1 6 21 83 1 0 22 84 1 0 22 85 1 0 23 86 1 0 23 87 1 0 24 88 1 0 24 89 1 0 25 90 1 1 29 91 1 0 30 92 1 6 31 93 1 0 31 94 1 0 31 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 39 99 1 0 40100 1 0 40101 1 0 41102 1 0 41103 1 0 42104 1 0 42105 1 0 43106 1 1 47107 1 0 48108 1 6 49109 1 0 49110 1 0 49111 1 0 53112 1 6 54113 1 6 55114 1 0 55115 1 0 55116 1 0 56117 1 0 56118 1 0 56119 1 0 58120 1 6 59121 1 0 59122 1 0 59123 1 0 M END PDB for NP0008986 (L-156,602)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 8.375 -2.551 -0.261 0.00 0.00 C+0 HETATM 2 C UNK 0 8.819 -1.946 1.058 0.00 0.00 C+0 HETATM 3 C UNK 0 8.259 -0.527 1.234 0.00 0.00 C+0 HETATM 4 C UNK 0 8.778 -0.046 2.582 0.00 0.00 C+0 HETATM 5 C UNK 0 6.744 -0.574 1.270 0.00 0.00 C+0 HETATM 6 C UNK 0 6.153 0.794 1.432 0.00 0.00 C+0 HETATM 7 C UNK 0 6.524 1.717 0.292 0.00 0.00 C+0 HETATM 8 C UNK 0 5.778 1.180 -0.939 0.00 0.00 C+0 HETATM 9 C UNK 0 4.288 1.058 -0.655 0.00 0.00 C+0 HETATM 10 O UNK 0 4.012 -0.314 -0.549 0.00 0.00 O+0 HETATM 11 C UNK 0 3.561 1.703 -1.767 0.00 0.00 C+0 HETATM 12 C UNK 0 3.979 1.078 -3.103 0.00 0.00 C+0 HETATM 13 O UNK 0 3.920 3.039 -1.870 0.00 0.00 O+0 HETATM 14 C UNK 0 2.068 1.593 -1.714 0.00 0.00 C+0 HETATM 15 O UNK 0 1.453 2.644 -2.109 0.00 0.00 O+0 HETATM 16 N UNK 0 1.382 0.452 -1.277 0.00 0.00 N+0 HETATM 17 C UNK 0 -0.090 0.422 -1.283 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.542 0.456 0.119 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.004 -0.716 0.508 0.00 0.00 O+0 HETATM 20 N UNK 0 -0.564 1.477 1.078 0.00 0.00 N+0 HETATM 21 N UNK 0 0.224 1.129 2.252 0.00 0.00 N+0 HETATM 22 C UNK 0 0.456 2.233 3.110 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.828 2.864 3.614 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.900 2.800 2.544 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.171 2.729 1.204 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.902 3.383 0.136 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.178 3.578 -0.929 0.00 0.00 O+0 HETATM 28 N UNK 0 -3.212 3.859 -0.001 0.00 0.00 N+0 HETATM 29 O UNK 0 -3.318 5.270 -0.152 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.501 3.243 -0.052 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.748 2.437 -1.300 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.978 2.524 1.122 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.022 3.169 2.260 0.00 0.00 O+0 HETATM 34 N UNK 0 -5.395 1.180 1.104 0.00 0.00 N+0 HETATM 35 C UNK 0 -6.548 0.659 0.435 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.419 -0.591 -0.300 0.00 0.00 C+0 HETATM 37 O UNK 0 -6.457 -0.497 -1.597 0.00 0.00 O+0 HETATM 38 N UNK 0 -6.262 -1.905 0.146 0.00 0.00 N+0 HETATM 39 N UNK 0 -7.181 -2.937 -0.254 0.00 0.00 N+0 HETATM 40 C UNK 0 -7.888 -3.401 0.880 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.220 -3.414 2.191 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.928 -2.689 2.341 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.226 -2.443 1.016 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.779 -3.785 0.526 0.00 0.00 C+0 HETATM 45 O UNK 0 -5.504 -4.768 0.817 0.00 0.00 O+0 HETATM 46 N UNK 0 -3.614 -4.027 -0.231 0.00 0.00 N+0 HETATM 47 O UNK 0 -2.835 -5.135 0.006 0.00 0.00 O+0 HETATM 48 C UNK 0 -3.118 -3.174 -1.307 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.249 -4.021 -2.584 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.643 -2.968 -1.147 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.026 -4.099 -0.957 0.00 0.00 O+0 HETATM 52 O UNK 0 -0.955 -1.842 -1.174 0.00 0.00 O+0 HETATM 53 C UNK 0 -0.500 -0.876 -2.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.328 -0.575 -3.194 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.537 0.290 -4.196 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.572 0.204 -2.829 0.00 0.00 C+0 HETATM 57 O UNK 0 4.069 1.677 0.584 0.00 0.00 O+0 HETATM 58 C UNK 0 4.652 0.777 1.520 0.00 0.00 C+0 HETATM 59 C UNK 0 4.225 1.139 2.926 0.00 0.00 C+0 HETATM 60 H UNK 0 7.608 -3.333 -0.069 0.00 0.00 H+0 HETATM 61 H UNK 0 8.007 -1.761 -0.974 0.00 0.00 H+0 HETATM 62 H UNK 0 9.229 -3.066 -0.772 0.00 0.00 H+0 HETATM 63 H UNK 0 8.491 -2.566 1.920 0.00 0.00 H+0 HETATM 64 H UNK 0 9.915 -1.939 1.067 0.00 0.00 H+0 HETATM 65 H UNK 0 8.670 0.125 0.462 0.00 0.00 H+0 HETATM 66 H UNK 0 8.577 1.016 2.778 0.00 0.00 H+0 HETATM 67 H UNK 0 8.263 -0.638 3.379 0.00 0.00 H+0 HETATM 68 H UNK 0 9.863 -0.292 2.627 0.00 0.00 H+0 HETATM 69 H UNK 0 6.407 -1.254 2.079 0.00 0.00 H+0 HETATM 70 H UNK 0 6.456 -1.064 0.301 0.00 0.00 H+0 HETATM 71 H UNK 0 6.566 1.238 2.370 0.00 0.00 H+0 HETATM 72 H UNK 0 7.578 1.768 0.051 0.00 0.00 H+0 HETATM 73 H UNK 0 6.059 2.703 0.517 0.00 0.00 H+0 HETATM 74 H UNK 0 5.994 1.938 -1.738 0.00 0.00 H+0 HETATM 75 H UNK 0 6.212 0.228 -1.297 0.00 0.00 H+0 HETATM 76 H UNK 0 4.124 -0.780 -1.392 0.00 0.00 H+0 HETATM 77 H UNK 0 3.347 0.205 -3.353 0.00 0.00 H+0 HETATM 78 H UNK 0 3.786 1.833 -3.884 0.00 0.00 H+0 HETATM 79 H UNK 0 5.026 0.803 -3.120 0.00 0.00 H+0 HETATM 80 H UNK 0 3.161 3.519 -2.288 0.00 0.00 H+0 HETATM 81 H UNK 0 1.803 -0.429 -0.931 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.422 1.247 -1.890 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.181 0.347 2.762 0.00 0.00 H+0 HETATM 84 H UNK 0 0.943 1.819 4.035 0.00 0.00 H+0 HETATM 85 H UNK 0 1.189 2.970 2.725 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.151 2.455 4.570 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.597 3.932 3.786 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.462 3.771 2.505 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.592 1.972 2.709 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.283 3.464 1.422 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.716 5.469 -0.907 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.289 4.094 -0.173 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.721 2.647 -1.784 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.980 2.800 -2.039 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.552 1.374 -1.108 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.813 0.487 1.672 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.378 0.586 1.231 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.022 1.425 -0.261 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.713 -3.651 -0.845 0.00 0.00 H+0 HETATM 100 H UNK 0 -8.863 -2.827 0.914 0.00 0.00 H+0 HETATM 101 H UNK 0 -8.241 -4.451 0.624 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.144 -4.480 2.573 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.931 -2.957 2.946 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.034 -1.732 2.917 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.247 -3.325 2.941 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.389 -1.773 1.189 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.270 -5.020 0.797 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.689 -2.271 -1.468 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.670 -4.960 -2.403 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.329 -4.255 -2.681 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.933 -3.476 -3.480 0.00 0.00 H+0 HETATM 112 H UNK 0 0.494 -1.239 -2.432 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.659 -1.459 -3.754 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.674 1.359 -3.994 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.929 0.061 -5.222 0.00 0.00 H+0 HETATM 116 H UNK 0 0.524 -0.040 -4.234 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.840 -0.081 -1.797 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.417 -0.092 -3.486 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.410 1.298 -2.942 0.00 0.00 H+0 HETATM 120 H UNK 0 4.254 -0.241 1.336 0.00 0.00 H+0 HETATM 121 H UNK 0 4.233 0.211 3.530 0.00 0.00 H+0 HETATM 122 H UNK 0 3.203 1.529 2.967 0.00 0.00 H+0 HETATM 123 H UNK 0 4.982 1.823 3.343 0.00 0.00 H+0 CONECT 1 2 60 61 62 CONECT 2 1 3 63 64 CONECT 3 2 4 5 65 CONECT 4 3 66 67 68 CONECT 5 3 6 69 70 CONECT 6 5 7 58 71 CONECT 7 6 8 72 73 CONECT 8 7 9 74 75 CONECT 9 8 10 11 57 CONECT 10 9 76 CONECT 11 9 12 13 14 CONECT 12 11 77 78 79 CONECT 13 11 80 CONECT 14 11 15 16 CONECT 15 14 CONECT 16 14 17 81 CONECT 17 16 18 53 82 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 25 CONECT 21 20 22 83 CONECT 22 21 23 84 85 CONECT 23 22 24 86 87 CONECT 24 23 25 88 89 CONECT 25 24 26 20 90 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 30 CONECT 29 28 91 CONECT 30 28 31 32 92 CONECT 31 30 93 94 95 CONECT 32 30 33 34 CONECT 33 32 CONECT 34 32 35 96 CONECT 35 34 36 97 98 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 43 CONECT 39 38 40 99 CONECT 40 39 41 100 101 CONECT 41 40 42 102 103 CONECT 42 41 43 104 105 CONECT 43 42 44 38 106 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 48 CONECT 47 46 107 CONECT 48 46 49 50 108 CONECT 49 48 109 110 111 CONECT 50 48 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 54 17 112 CONECT 54 53 55 56 113 CONECT 55 54 114 115 116 CONECT 56 54 117 118 119 CONECT 57 9 58 CONECT 58 57 59 6 120 CONECT 59 58 121 122 123 CONECT 60 1 CONECT 61 1 CONECT 62 1 CONECT 63 2 CONECT 64 2 CONECT 65 3 CONECT 66 4 CONECT 67 4 CONECT 68 4 CONECT 69 5 CONECT 70 5 CONECT 71 6 CONECT 72 7 CONECT 73 7 CONECT 74 8 CONECT 75 8 CONECT 76 10 CONECT 77 12 CONECT 78 12 CONECT 79 12 CONECT 80 13 CONECT 81 16 CONECT 82 17 CONECT 83 21 CONECT 84 22 CONECT 85 22 CONECT 86 23 CONECT 87 23 CONECT 88 24 CONECT 89 24 CONECT 90 25 CONECT 91 29 CONECT 92 30 CONECT 93 31 CONECT 94 31 CONECT 95 31 CONECT 96 34 CONECT 97 35 CONECT 98 35 CONECT 99 39 CONECT 100 40 CONECT 101 40 CONECT 102 41 CONECT 103 41 CONECT 104 42 CONECT 105 42 CONECT 106 43 CONECT 107 47 CONECT 108 48 CONECT 109 49 CONECT 110 49 CONECT 111 49 CONECT 112 53 CONECT 113 54 CONECT 114 55 CONECT 115 55 CONECT 116 55 CONECT 117 56 CONECT 118 56 CONECT 119 56 CONECT 120 58 CONECT 121 59 CONECT 122 59 CONECT 123 59 MASTER 0 0 0 0 0 0 0 0 123 0 252 0 END SMILES for NP0008986 (L-156,602)[H]ON1C(=O)[C@@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N(O[H])C(=O)[C@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@@]([H])(N([H])C(=O)[C@](O[H])(C([H])([H])[H])[C@]2(O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(OC(=O)[C@@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0008986 (L-156,602)InChI=1S/C38H64N8O13/c1-9-21(4)18-25-14-15-38(55,59-24(25)7)37(8,54)36(53)42-29-30(20(2)3)58-35(52)23(6)46(57)32(49)26-12-10-16-40-43(26)28(47)19-39-31(48)22(5)45(56)33(50)27-13-11-17-41-44(27)34(29)51/h20-27,29-30,40-41,54-57H,9-19H2,1-8H3,(H,39,48)(H,42,53)/t21-,22-,23+,24+,25+,26-,27+,29-,30-,37+,38+/m0/s1 3D Structure for NP0008986 (L-156,602) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C38H64N8O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 840.9730 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 840.45928 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-N-[(6S,9R,16S,17S,20R,23S)-7,21-dihydroxy-6,20-dimethyl-2,5,8,15,19,22-hexaoxo-17-(propan-2-yl)-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0^{9,14}]heptacosan-16-yl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-6-methyl-5-[(2S)-2-methylbutyl]oxan-2-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-N-[(6S,9R,16S,17S,20R,23S)-7,21-dihydroxy-17-isopropyl-6,20-dimethyl-2,5,8,15,19,22-hexaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0^{9,14}]heptacosan-16-yl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-6-methyl-5-[(2S)-2-methylbutyl]oxan-2-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)C[C@H]1CC[C@@](O)(O[C@@H]1C)[C@](C)(O)C(=O)N[C@H]1[C@@H](OC(=O)[C@@H](C)N(O)C(=O)[C@@H]2CCCNN2C(=O)CNC(=O)[C@H](C)N(O)C(=O)[C@H]2CCCNN2C1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H64N8O13/c1-9-21(4)18-25-14-15-38(55,59-24(25)7)37(8,54)36(53)42-29-30(20(2)3)58-35(52)23(6)46(57)32(49)26-12-10-16-40-43(26)28(47)19-39-31(48)22(5)45(56)33(50)27-13-11-17-41-44(27)34(29)51/h20-27,29-30,40-41,54-57H,9-19H2,1-8H3,(H,39,48)(H,42,53)/t21-,22-,23+,24+,25+,26-,27+,29-,30-,37+,38+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZJZOPNINWIGNQW-SYYWPETLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA016413 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 24651911 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 14588192 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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