Showing NP-Card for T987 B (NP0004535)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 02:00:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:49:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004535 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | T987 B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | T987 B is found in Cladobotryum sp. It was first documented in 2003 (PMID: 12608823). Based on a literature review very few articles have been published on (3S,6S,9S,17S,22aS)-3,9-dibenzyl-1,10-dihydroxy-5,8-dimethyl-17-(2-methylpropyl)-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,15H,17H,18H,20H,21H,22H,22aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-4,7,15,18-tetrone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004535 (T987 B)Mrv1652307012117533D 107110 0 0 0 0 999 V2000 5.8887 -2.1687 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7512 -2.2918 2.0810 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0832 -3.4342 3.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 -2.5246 1.5517 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7615 -1.5507 0.6547 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4693 -1.9107 0.2456 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 -2.8983 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3263 -2.7924 1.4733 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 -4.2634 0.0406 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1250 -4.4815 -1.1563 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5623 -4.5649 -0.7098 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4341 -3.7924 -1.5704 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6719 -2.4165 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -1.7866 -2.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 -1.5653 -0.4327 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8826 -2.1816 0.6688 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1550 -2.7987 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2263 -4.1351 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4265 -4.7297 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5659 -3.9663 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4782 -2.6222 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2877 -2.0299 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8165 -0.3926 -0.9614 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5942 -0.6332 -2.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8186 0.8748 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9845 1.3865 -0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 1.6990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0870 2.6003 1.1229 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0158 3.5103 1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6764 1.7519 2.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 2.4735 -1.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 3.3584 -1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 2.4680 -1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8602 2.2913 -3.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 2.6543 -1.0818 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5951 4.1246 -1.0360 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8138 4.6572 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 4.8863 0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 5.4364 1.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 5.7890 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 5.5779 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8908 5.0144 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 1.9056 -1.8255 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 1.8093 -1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4961 2.1428 -2.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 1.3673 -0.4992 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7421 2.3068 -0.3244 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9341 1.4221 -0.2605 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5390 0.3207 -1.2550 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1964 0.0548 -0.7711 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -1.1754 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5614 -2.0708 -1.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 -2.4109 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6548 -2.9697 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4837 -1.2372 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7808 -1.3758 2.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 -4.2819 2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9046 -3.0943 3.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -3.7794 3.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7196 -2.6191 2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -3.5583 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6030 -0.6042 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4608 -5.0311 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7808 -4.5274 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1619 -5.4157 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0034 -3.6384 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8593 -5.6483 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 -4.3178 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -4.3553 -2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 -1.1502 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1386 -1.3183 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2409 -2.8203 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3507 -4.7992 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5023 -5.7805 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5265 -4.4219 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3713 -1.9860 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2591 -0.9430 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1443 -0.2093 -3.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7951 -1.7006 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6090 -0.1451 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 1.0638 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9235 3.2244 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 3.0991 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 3.7782 2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 4.4826 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 0.8047 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5327 2.3296 3.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7503 1.5878 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1028 4.4003 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0398 3.3403 -2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2399 3.0651 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 2.2420 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2495 4.5264 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3691 4.6138 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 4.5971 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 5.5826 2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 6.2364 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8684 5.8537 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8731 4.8638 -2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 1.3303 -2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 1.3570 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6211 2.9554 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8300 2.8913 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8690 1.9217 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0012 0.9976 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5232 0.7576 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2645 -0.4695 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 35 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 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 5 1 0 0 0 0 22 17 1 0 0 0 0 42 37 1 0 0 0 0 50 46 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 2 56 1 1 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 3 59 1 0 0 0 0 4 60 1 0 0 0 0 4 61 1 0 0 0 0 5 62 1 1 0 0 0 9 63 1 0 0 0 0 9 64 1 0 0 0 0 10 65 1 0 0 0 0 10 66 1 0 0 0 0 11 67 1 0 0 0 0 11 68 1 0 0 0 0 12 69 1 0 0 0 0 15 70 1 1 0 0 0 16 71 1 0 0 0 0 16 72 1 0 0 0 0 18 73 1 0 0 0 0 19 74 1 0 0 0 0 20 75 1 0 0 0 0 21 76 1 0 0 0 0 22 77 1 0 0 0 0 24 78 1 0 0 0 0 24 79 1 0 0 0 0 24 80 1 0 0 0 0 27 81 1 1 0 0 0 28 82 1 6 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 30 86 1 0 0 0 0 30 87 1 0 0 0 0 30 88 1 0 0 0 0 32 89 1 0 0 0 0 32 90 1 0 0 0 0 32 91 1 0 0 0 0 35 92 1 1 0 0 0 36 93 1 0 0 0 0 36 94 1 0 0 0 0 38 95 1 0 0 0 0 39 96 1 0 0 0 0 40 97 1 0 0 0 0 41 98 1 0 0 0 0 42 99 1 0 0 0 0 43100 1 0 0 0 0 46101 1 1 0 0 0 47102 1 0 0 0 0 47103 1 0 0 0 0 48104 1 0 0 0 0 48105 1 0 0 0 0 49106 1 0 0 0 0 49107 1 0 0 0 0 M END 3D MOL for NP0004535 (T987 B)RDKit 3D 107110 0 0 0 0 0 0 0 0999 V2000 5.8887 -2.1687 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7512 -2.2918 2.0810 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0832 -3.4342 3.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 -2.5246 1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7615 -1.5507 0.6547 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4693 -1.9107 0.2456 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 -2.8983 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3263 -2.7924 1.4733 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 -4.2634 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 -4.4815 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5623 -4.5649 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 -3.7924 -1.5704 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6719 -2.4165 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -1.7866 -2.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 -1.5653 -0.4327 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8826 -2.1816 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1550 -2.7987 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2263 -4.1351 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4265 -4.7297 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5659 -3.9663 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4782 -2.6222 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2877 -2.0299 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8165 -0.3926 -0.9614 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5942 -0.6332 -2.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8186 0.8748 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9845 1.3865 -0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 1.6990 -0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0870 2.6003 1.1229 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0158 3.5103 1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6764 1.7519 2.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 2.4735 -1.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 3.3584 -1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 2.4680 -1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8602 2.2913 -3.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 2.6543 -1.0818 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5951 4.1246 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8138 4.6572 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 4.8863 0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 5.4364 1.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 5.7890 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 5.5779 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8908 5.0144 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 1.9056 -1.8255 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 1.8093 -1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4961 2.1428 -2.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 1.3673 -0.4992 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7421 2.3068 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9341 1.4221 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5390 0.3207 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 0.0548 -0.7711 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -1.1754 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5614 -2.0708 -1.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 -2.4109 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6548 -2.9697 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4837 -1.2372 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7808 -1.3758 2.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 -4.2819 2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9046 -3.0943 3.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -3.7794 3.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7196 -2.6191 2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -3.5583 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6030 -0.6042 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4608 -5.0311 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7808 -4.5274 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1619 -5.4157 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0034 -3.6384 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8593 -5.6483 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 -4.3178 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -4.3553 -2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 -1.1502 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1386 -1.3183 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2409 -2.8203 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3507 -4.7992 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5023 -5.7805 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5265 -4.4219 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3713 -1.9860 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2591 -0.9430 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1443 -0.2093 -3.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7951 -1.7006 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6090 -0.1451 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 1.0638 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9235 3.2244 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 3.0991 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 3.7782 2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 4.4826 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 0.8047 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5327 2.3296 3.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7503 1.5878 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1028 4.4003 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0398 3.3403 -2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2399 3.0651 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 2.2420 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2495 4.5264 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3691 4.6138 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 4.5971 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 5.5826 2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 6.2364 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8684 5.8537 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8731 4.8638 -2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 1.3303 -2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 1.3570 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6211 2.9554 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8300 2.8913 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8690 1.9217 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0012 0.9976 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5232 0.7576 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2645 -0.4695 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 15 23 1 0 23 24 1 0 23 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 27 31 1 0 31 32 1 0 31 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 35 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 5 1 0 22 17 1 0 42 37 1 0 50 46 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 1 3 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 1 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 15 70 1 1 16 71 1 0 16 72 1 0 18 73 1 0 19 74 1 0 20 75 1 0 21 76 1 0 22 77 1 0 24 78 1 0 24 79 1 0 24 80 1 0 27 81 1 1 28 82 1 6 29 83 1 0 29 84 1 0 29 85 1 0 30 86 1 0 30 87 1 0 30 88 1 0 32 89 1 0 32 90 1 0 32 91 1 0 35 92 1 1 36 93 1 0 36 94 1 0 38 95 1 0 39 96 1 0 40 97 1 0 41 98 1 0 42 99 1 0 43100 1 0 46101 1 1 47102 1 0 47103 1 0 48104 1 0 48105 1 0 49106 1 0 49107 1 0 M END 3D SDF for NP0004535 (T987 B)Mrv1652307012117533D 107110 0 0 0 0 999 V2000 5.8887 -2.1687 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7512 -2.2918 2.0810 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0832 -3.4342 3.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 -2.5246 1.5517 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7615 -1.5507 0.6547 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4693 -1.9107 0.2456 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 -2.8983 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3263 -2.7924 1.4733 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 -4.2634 0.0406 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1250 -4.4815 -1.1563 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5623 -4.5649 -0.7098 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4341 -3.7924 -1.5704 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6719 -2.4165 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -1.7866 -2.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 -1.5653 -0.4327 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8826 -2.1816 0.6688 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1550 -2.7987 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2263 -4.1351 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4265 -4.7297 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5659 -3.9663 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4782 -2.6222 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2877 -2.0299 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8165 -0.3926 -0.9614 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5942 -0.6332 -2.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8186 0.8748 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9845 1.3865 -0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 1.6990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0870 2.6003 1.1229 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0158 3.5103 1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6764 1.7519 2.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 2.4735 -1.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 3.3584 -1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 2.4680 -1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8602 2.2913 -3.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 2.6543 -1.0818 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5951 4.1246 -1.0360 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8138 4.6572 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 4.8863 0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 5.4364 1.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 5.7890 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 5.5779 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8908 5.0144 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 1.9056 -1.8255 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 1.8093 -1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4961 2.1428 -2.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 1.3673 -0.4992 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7421 2.3068 -0.3244 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9341 1.4221 -0.2605 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5390 0.3207 -1.2550 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1964 0.0548 -0.7711 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -1.1754 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5614 -2.0708 -1.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 -2.4109 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6548 -2.9697 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4837 -1.2372 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7808 -1.3758 2.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 -4.2819 2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9046 -3.0943 3.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -3.7794 3.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7196 -2.6191 2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -3.5583 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6030 -0.6042 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4608 -5.0311 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7808 -4.5274 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1619 -5.4157 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0034 -3.6384 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8593 -5.6483 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 -4.3178 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -4.3553 -2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 -1.1502 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1386 -1.3183 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2409 -2.8203 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3507 -4.7992 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5023 -5.7805 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5265 -4.4219 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3713 -1.9860 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2591 -0.9430 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1443 -0.2093 -3.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7951 -1.7006 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6090 -0.1451 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 1.0638 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9235 3.2244 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 3.0991 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 3.7782 2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 4.4826 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 0.8047 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5327 2.3296 3.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7503 1.5878 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1028 4.4003 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0398 3.3403 -2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2399 3.0651 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 2.2420 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2495 4.5264 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3691 4.6138 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 4.5971 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 5.5826 2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 6.2364 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8684 5.8537 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8731 4.8638 -2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 1.3303 -2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 1.3570 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6211 2.9554 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8300 2.8913 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8690 1.9217 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0012 0.9976 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5232 0.7576 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2645 -0.4695 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 35 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 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 5 1 0 0 0 0 22 17 1 0 0 0 0 42 37 1 0 0 0 0 50 46 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 2 56 1 1 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 3 59 1 0 0 0 0 4 60 1 0 0 0 0 4 61 1 0 0 0 0 5 62 1 1 0 0 0 9 63 1 0 0 0 0 9 64 1 0 0 0 0 10 65 1 0 0 0 0 10 66 1 0 0 0 0 11 67 1 0 0 0 0 11 68 1 0 0 0 0 12 69 1 0 0 0 0 15 70 1 1 0 0 0 16 71 1 0 0 0 0 16 72 1 0 0 0 0 18 73 1 0 0 0 0 19 74 1 0 0 0 0 20 75 1 0 0 0 0 21 76 1 0 0 0 0 22 77 1 0 0 0 0 24 78 1 0 0 0 0 24 79 1 0 0 0 0 24 80 1 0 0 0 0 27 81 1 1 0 0 0 28 82 1 6 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 30 86 1 0 0 0 0 30 87 1 0 0 0 0 30 88 1 0 0 0 0 32 89 1 0 0 0 0 32 90 1 0 0 0 0 32 91 1 0 0 0 0 35 92 1 1 0 0 0 36 93 1 0 0 0 0 36 94 1 0 0 0 0 38 95 1 0 0 0 0 39 96 1 0 0 0 0 40 97 1 0 0 0 0 41 98 1 0 0 0 0 42 99 1 0 0 0 0 43100 1 0 0 0 0 46101 1 1 0 0 0 47102 1 0 0 0 0 47103 1 0 0 0 0 48104 1 0 0 0 0 48105 1 0 0 0 0 49106 1 0 0 0 0 49107 1 0 0 0 0 M END > <DATABASE_ID> NP0004535 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N1C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([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])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C40H55N5O7/c1-26(2)23-33-39(50)45-22-14-19-31(45)37(48)42-30(24-28-15-9-7-10-16-28)38(49)44(6)35(27(3)4)40(51)43(5)32(25-29-17-11-8-12-18-29)36(47)41-21-13-20-34(46)52-33/h7-12,15-18,26-27,30-33,35H,13-14,19-25H2,1-6H3,(H,41,47)(H,42,48)/t30-,31-,32-,33-,35-/m0/s1 > <INCHI_KEY> HCOTXJLNZFZNAB-DDRXXTSWSA-N > <FORMULA> C40H55N5O7 > <MOLECULAR_WEIGHT> 717.908 > <EXACT_MASS> 717.410149131 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 107 > <JCHEM_AVERAGE_POLARIZABILITY> 77.87655998397526 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,6S,9S,17S,22aS)-3,9-dibenzyl-5,8-dimethyl-17-(2-methylpropyl)-6-(propan-2-yl)-icosahydro-1H-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-1,4,7,10,15,18-hexone > <ALOGPS_LOGP> 3.92 > <JCHEM_LOGP> 3.641232140999999 > <ALOGPS_LOGS> -4.70 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.342684026916945 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.40572484424225 > <JCHEM_PKA_STRONGEST_BASIC> -3.044251257616658 > <JCHEM_POLAR_SURFACE_AREA> 145.43 > <JCHEM_REFRACTIVITY> 196.1848 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.43e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,6S,9S,17S,22aS)-3,9-dibenzyl-6-isopropyl-5,8-dimethyl-17-(2-methylpropyl)-dodecahydro-2H-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-1,4,7,10,15,18-hexone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0004535 (T987 B)RDKit 3D 107110 0 0 0 0 0 0 0 0999 V2000 5.8887 -2.1687 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7512 -2.2918 2.0810 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0832 -3.4342 3.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 -2.5246 1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7615 -1.5507 0.6547 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4693 -1.9107 0.2456 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 -2.8983 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3263 -2.7924 1.4733 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 -4.2634 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 -4.4815 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5623 -4.5649 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 -3.7924 -1.5704 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6719 -2.4165 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -1.7866 -2.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 -1.5653 -0.4327 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8826 -2.1816 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1550 -2.7987 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2263 -4.1351 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4265 -4.7297 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5659 -3.9663 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4782 -2.6222 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2877 -2.0299 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8165 -0.3926 -0.9614 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5942 -0.6332 -2.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8186 0.8748 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9845 1.3865 -0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 1.6990 -0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0870 2.6003 1.1229 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0158 3.5103 1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6764 1.7519 2.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 2.4735 -1.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 3.3584 -1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 2.4680 -1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8602 2.2913 -3.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 2.6543 -1.0818 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5951 4.1246 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8138 4.6572 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 4.8863 0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 5.4364 1.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 5.7890 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 5.5779 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8908 5.0144 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 1.9056 -1.8255 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 1.8093 -1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4961 2.1428 -2.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 1.3673 -0.4992 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7421 2.3068 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9341 1.4221 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5390 0.3207 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 0.0548 -0.7711 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -1.1754 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5614 -2.0708 -1.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 -2.4109 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6548 -2.9697 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4837 -1.2372 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7808 -1.3758 2.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 -4.2819 2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9046 -3.0943 3.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -3.7794 3.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7196 -2.6191 2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -3.5583 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6030 -0.6042 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4608 -5.0311 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7808 -4.5274 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1619 -5.4157 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0034 -3.6384 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8593 -5.6483 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 -4.3178 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -4.3553 -2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 -1.1502 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1386 -1.3183 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2409 -2.8203 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3507 -4.7992 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5023 -5.7805 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5265 -4.4219 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3713 -1.9860 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2591 -0.9430 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1443 -0.2093 -3.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7951 -1.7006 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6090 -0.1451 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 1.0638 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9235 3.2244 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 3.0991 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 3.7782 2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 4.4826 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 0.8047 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5327 2.3296 3.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7503 1.5878 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1028 4.4003 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0398 3.3403 -2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2399 3.0651 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 2.2420 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2495 4.5264 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3691 4.6138 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 4.5971 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 5.5826 2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 6.2364 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8684 5.8537 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8731 4.8638 -2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 1.3303 -2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 1.3570 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6211 2.9554 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8300 2.8913 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8690 1.9217 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0012 0.9976 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5232 0.7576 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2645 -0.4695 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 15 23 1 0 23 24 1 0 23 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 27 31 1 0 31 32 1 0 31 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 35 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 5 1 0 22 17 1 0 42 37 1 0 50 46 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 1 3 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 1 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 15 70 1 1 16 71 1 0 16 72 1 0 18 73 1 0 19 74 1 0 20 75 1 0 21 76 1 0 22 77 1 0 24 78 1 0 24 79 1 0 24 80 1 0 27 81 1 1 28 82 1 6 29 83 1 0 29 84 1 0 29 85 1 0 30 86 1 0 30 87 1 0 30 88 1 0 32 89 1 0 32 90 1 0 32 91 1 0 35 92 1 1 36 93 1 0 36 94 1 0 38 95 1 0 39 96 1 0 40 97 1 0 41 98 1 0 42 99 1 0 43100 1 0 46101 1 1 47102 1 0 47103 1 0 48104 1 0 48105 1 0 49106 1 0 49107 1 0 M END PDB for NP0004535 (T987 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 5.889 -2.169 1.150 0.00 0.00 C+0 HETATM 2 C UNK 0 4.751 -2.292 2.081 0.00 0.00 C+0 HETATM 3 C UNK 0 5.083 -3.434 3.070 0.00 0.00 C+0 HETATM 4 C UNK 0 3.399 -2.525 1.552 0.00 0.00 C+0 HETATM 5 C UNK 0 2.761 -1.551 0.655 0.00 0.00 C+0 HETATM 6 O UNK 0 1.469 -1.911 0.246 0.00 0.00 O+0 HETATM 7 C UNK 0 0.636 -2.898 0.621 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.326 -2.792 1.473 0.00 0.00 O+0 HETATM 9 C UNK 0 0.776 -4.263 0.041 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.125 -4.481 -1.156 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.562 -4.565 -0.710 0.00 0.00 C+0 HETATM 12 N UNK 0 -2.434 -3.792 -1.570 0.00 0.00 N+0 HETATM 13 C UNK 0 -2.672 -2.417 -1.536 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.486 -1.787 -2.657 0.00 0.00 O+0 HETATM 15 C UNK 0 -3.098 -1.565 -0.433 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.883 -2.182 0.669 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.155 -2.799 0.314 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.226 -4.135 0.039 0.00 0.00 C+0 HETATM 19 C UNK 0 -6.426 -4.730 -0.313 0.00 0.00 C+0 HETATM 20 C UNK 0 -7.566 -3.966 -0.388 0.00 0.00 C+0 HETATM 21 C UNK 0 -7.478 -2.622 -0.109 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.288 -2.030 0.241 0.00 0.00 C+0 HETATM 23 N UNK 0 -3.817 -0.393 -0.961 0.00 0.00 N+0 HETATM 24 C UNK 0 -4.594 -0.633 -2.187 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.819 0.875 -0.393 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.984 1.387 -0.186 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.628 1.699 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.087 2.600 1.123 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.016 3.510 1.650 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.676 1.752 2.264 0.00 0.00 C+0 HETATM 31 N UNK 0 -2.202 2.474 -1.138 0.00 0.00 N+0 HETATM 32 C UNK 0 -3.222 3.358 -1.736 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.943 2.468 -1.757 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.860 2.291 -3.029 0.00 0.00 O+0 HETATM 35 C UNK 0 0.402 2.654 -1.082 0.00 0.00 C+0 HETATM 36 C UNK 0 0.595 4.125 -1.036 0.00 0.00 C+0 HETATM 37 C UNK 0 1.814 4.657 -0.429 0.00 0.00 C+0 HETATM 38 C UNK 0 1.937 4.886 0.925 0.00 0.00 C+0 HETATM 39 C UNK 0 3.048 5.436 1.506 0.00 0.00 C+0 HETATM 40 C UNK 0 4.113 5.789 0.720 0.00 0.00 C+0 HETATM 41 C UNK 0 4.036 5.578 -0.644 0.00 0.00 C+0 HETATM 42 C UNK 0 2.891 5.014 -1.209 0.00 0.00 C+0 HETATM 43 N UNK 0 1.392 1.906 -1.825 0.00 0.00 N+0 HETATM 44 C UNK 0 2.761 1.809 -1.675 0.00 0.00 C+0 HETATM 45 O UNK 0 3.496 2.143 -2.683 0.00 0.00 O+0 HETATM 46 C UNK 0 3.568 1.367 -0.499 0.00 0.00 C+0 HETATM 47 C UNK 0 4.742 2.307 -0.324 0.00 0.00 C+0 HETATM 48 C UNK 0 5.934 1.422 -0.261 0.00 0.00 C+0 HETATM 49 C UNK 0 5.539 0.321 -1.255 0.00 0.00 C+0 HETATM 50 N UNK 0 4.196 0.055 -0.771 0.00 0.00 N+0 HETATM 51 C UNK 0 3.531 -1.175 -0.571 0.00 0.00 C+0 HETATM 52 O UNK 0 3.561 -2.071 -1.489 0.00 0.00 O+0 HETATM 53 H UNK 0 5.676 -2.411 0.088 0.00 0.00 H+0 HETATM 54 H UNK 0 6.655 -2.970 1.424 0.00 0.00 H+0 HETATM 55 H UNK 0 6.484 -1.237 1.265 0.00 0.00 H+0 HETATM 56 H UNK 0 4.781 -1.376 2.760 0.00 0.00 H+0 HETATM 57 H UNK 0 5.498 -4.282 2.461 0.00 0.00 H+0 HETATM 58 H UNK 0 5.905 -3.094 3.729 0.00 0.00 H+0 HETATM 59 H UNK 0 4.200 -3.779 3.602 0.00 0.00 H+0 HETATM 60 H UNK 0 2.720 -2.619 2.464 0.00 0.00 H+0 HETATM 61 H UNK 0 3.408 -3.558 1.075 0.00 0.00 H+0 HETATM 62 H UNK 0 2.603 -0.604 1.272 0.00 0.00 H+0 HETATM 63 H UNK 0 0.461 -5.031 0.807 0.00 0.00 H+0 HETATM 64 H UNK 0 1.781 -4.527 -0.282 0.00 0.00 H+0 HETATM 65 H UNK 0 0.162 -5.416 -1.632 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.003 -3.638 -1.870 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.859 -5.648 -0.768 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.682 -4.318 0.366 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.945 -4.355 -2.317 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.159 -1.150 0.042 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.139 -1.318 1.366 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.241 -2.820 1.335 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.351 -4.799 0.093 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.502 -5.781 -0.535 0.00 0.00 H+0 HETATM 75 H UNK 0 -8.527 -4.422 -0.667 0.00 0.00 H+0 HETATM 76 H UNK 0 -8.371 -1.986 -0.160 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.259 -0.943 0.462 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.144 -0.209 -3.081 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.795 -1.701 -2.360 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.609 -0.145 -2.090 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.816 1.064 0.409 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.924 3.224 0.751 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.010 3.099 1.652 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.345 3.778 2.704 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.102 4.483 1.083 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.088 0.805 2.368 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.533 2.330 3.195 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.750 1.588 2.123 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.103 4.400 -1.328 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.040 3.340 -2.831 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.240 3.065 -1.506 0.00 0.00 H+0 HETATM 92 H UNK 0 0.346 2.242 -0.058 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.250 4.526 -0.393 0.00 0.00 H+0 HETATM 94 H UNK 0 0.369 4.614 -2.027 0.00 0.00 H+0 HETATM 95 H UNK 0 1.072 4.597 1.538 0.00 0.00 H+0 HETATM 96 H UNK 0 3.063 5.583 2.568 0.00 0.00 H+0 HETATM 97 H UNK 0 5.027 6.236 1.151 0.00 0.00 H+0 HETATM 98 H UNK 0 4.868 5.854 -1.262 0.00 0.00 H+0 HETATM 99 H UNK 0 2.873 4.864 -2.286 0.00 0.00 H+0 HETATM 100 H UNK 0 0.974 1.330 -2.635 0.00 0.00 H+0 HETATM 101 H UNK 0 3.002 1.357 0.429 0.00 0.00 H+0 HETATM 102 H UNK 0 4.621 2.955 0.568 0.00 0.00 H+0 HETATM 103 H UNK 0 4.830 2.891 -1.281 0.00 0.00 H+0 HETATM 104 H UNK 0 6.869 1.922 -0.590 0.00 0.00 H+0 HETATM 105 H UNK 0 6.001 0.998 0.744 0.00 0.00 H+0 HETATM 106 H UNK 0 5.523 0.758 -2.278 0.00 0.00 H+0 HETATM 107 H UNK 0 6.264 -0.470 -1.159 0.00 0.00 H+0 CONECT 1 2 53 54 55 CONECT 2 1 3 4 56 CONECT 3 2 57 58 59 CONECT 4 2 5 60 61 CONECT 5 4 6 51 62 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 63 64 CONECT 10 9 11 65 66 CONECT 11 10 12 67 68 CONECT 12 11 13 69 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 23 70 CONECT 16 15 17 71 72 CONECT 17 16 18 22 CONECT 18 17 19 73 CONECT 19 18 20 74 CONECT 20 19 21 75 CONECT 21 20 22 76 CONECT 22 21 17 77 CONECT 23 15 24 25 CONECT 24 23 78 79 80 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 31 81 CONECT 28 27 29 30 82 CONECT 29 28 83 84 85 CONECT 30 28 86 87 88 CONECT 31 27 32 33 CONECT 32 31 89 90 91 CONECT 33 31 34 35 CONECT 34 33 CONECT 35 33 36 43 92 CONECT 36 35 37 93 94 CONECT 37 36 38 42 CONECT 38 37 39 95 CONECT 39 38 40 96 CONECT 40 39 41 97 CONECT 41 40 42 98 CONECT 42 41 37 99 CONECT 43 35 44 100 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 50 101 CONECT 47 46 48 102 103 CONECT 48 47 49 104 105 CONECT 49 48 50 106 107 CONECT 50 49 51 46 CONECT 51 50 52 5 CONECT 52 51 CONECT 53 1 CONECT 54 1 CONECT 55 1 CONECT 56 2 CONECT 57 3 CONECT 58 3 CONECT 59 3 CONECT 60 4 CONECT 61 4 CONECT 62 5 CONECT 63 9 CONECT 64 9 CONECT 65 10 CONECT 66 10 CONECT 67 11 CONECT 68 11 CONECT 69 12 CONECT 70 15 CONECT 71 16 CONECT 72 16 CONECT 73 18 CONECT 74 19 CONECT 75 20 CONECT 76 21 CONECT 77 22 CONECT 78 24 CONECT 79 24 CONECT 80 24 CONECT 81 27 CONECT 82 28 CONECT 83 29 CONECT 84 29 CONECT 85 29 CONECT 86 30 CONECT 87 30 CONECT 88 30 CONECT 89 32 CONECT 90 32 CONECT 91 32 CONECT 92 35 CONECT 93 36 CONECT 94 36 CONECT 95 38 CONECT 96 39 CONECT 97 40 CONECT 98 41 CONECT 99 42 CONECT 100 43 CONECT 101 46 CONECT 102 47 CONECT 103 47 CONECT 104 48 CONECT 105 48 CONECT 106 49 CONECT 107 49 MASTER 0 0 0 0 0 0 0 0 107 0 220 0 END SMILES for NP0004535 (T987 B)[H]N1C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([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])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0004535 (T987 B)InChI=1S/C40H55N5O7/c1-26(2)23-33-39(50)45-22-14-19-31(45)37(48)42-30(24-28-15-9-7-10-16-28)38(49)44(6)35(27(3)4)40(51)43(5)32(25-29-17-11-8-12-18-29)36(47)41-21-13-20-34(46)52-33/h7-12,15-18,26-27,30-33,35H,13-14,19-25H2,1-6H3,(H,41,47)(H,42,48)/t30-,31-,32-,33-,35-/m0/s1 3D Structure for NP0004535 (T987 B) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C40H55N5O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 717.9080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 717.41015 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,6S,9S,17S,22aS)-3,9-dibenzyl-5,8-dimethyl-17-(2-methylpropyl)-6-(propan-2-yl)-icosahydro-1H-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-1,4,7,10,15,18-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,6S,9S,17S,22aS)-3,9-dibenzyl-6-isopropyl-5,8-dimethyl-17-(2-methylpropyl)-dodecahydro-2H-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-1,4,7,10,15,18-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C[C@@H]1OC(=O)CCCNC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H55N5O7/c1-26(2)23-33-39(50)45-22-14-19-31(45)37(48)42-30(24-28-15-9-7-10-16-28)38(49)44(6)35(27(3)4)40(51)43(5)32(25-29-17-11-8-12-18-29)36(47)41-21-13-20-34(46)52-33/h7-12,15-18,26-27,30-33,35H,13-14,19-25H2,1-6H3,(H,41,47)(H,42,48)/t30-,31-,32-,33-,35-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HCOTXJLNZFZNAB-DDRXXTSWSA-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 | NPA014329 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 9051565 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10876293 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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