Showing NP-Card for Macyranone B (NP0014239)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:28:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:16:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0014239 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Macyranone B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Macyranone B is found in Cystobacter and Cystobacter fuscus. It was first documented in 2015 (PMID: 26050527). Based on a literature review very few articles have been published on (2S)-2-[(1-hydroxy-2-{[(1S,2R)-2-hydroxy-1-{[(1S,2S)-2-hydroxy-1-{[(1S)-3-methyl-1-{[2-(2-methylpropyl)-3-oxooxolan-2-yl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-2-methylethylidene)amino]-3-phenylpropanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0014239 (Macyranone B)Mrv1652307042107003D 104105 0 0 0 0 999 V2000 -6.1990 1.0077 -4.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4454 -0.1615 -4.3864 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1156 -0.2686 -5.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4408 -0.1580 -2.9056 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8645 0.9973 -2.2022 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4731 1.1938 -2.4884 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3988 0.5079 -1.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 -0.3743 -0.9849 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9686 0.7281 -2.1204 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1728 -0.1489 -1.2485 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9637 0.3973 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2647 1.5974 -0.8183 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8263 -0.4295 0.2842 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9804 0.3567 0.7183 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -0.0435 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 -1.0959 -0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4452 0.7735 0.8149 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4150 0.8147 2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7018 0.2434 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3579 0.9229 -0.5659 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1716 -1.0279 0.6343 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4011 -1.6143 0.1022 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4243 -1.5825 1.2247 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6206 -0.1745 1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6080 0.5410 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8601 1.8638 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1190 2.4883 2.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1241 1.7902 2.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8949 0.4604 2.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1706 -2.9712 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 -3.4401 -0.3131 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1183 -3.7798 -0.9666 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 -0.9306 1.4694 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9427 -1.8619 2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 0.0993 2.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6509 0.4191 -3.5710 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8289 0.7205 -3.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 1.2768 -4.3910 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1753 0.9989 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2583 1.1970 0.0942 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4898 0.7790 -0.2839 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8645 0.7529 1.1428 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1520 -0.3864 1.7797 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4064 -0.5423 3.2308 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8007 -0.8292 3.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4793 -1.6611 3.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4086 1.9133 1.7665 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4621 2.6993 2.1146 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7426 2.0379 1.7556 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3005 0.6998 1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0544 -0.2154 1.0373 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5934 1.9522 -4.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3402 0.7793 -6.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2018 1.1524 -4.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0252 -1.0694 -4.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3675 -0.5781 -4.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 0.7179 -5.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1005 -1.0489 -5.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4933 -0.3299 -2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9343 -1.1324 -2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3565 1.9811 -2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2292 1.9228 -3.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6064 1.7567 -1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -1.1568 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2039 -1.3060 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 1.2113 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2506 1.8066 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7730 -0.1726 2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 0.8393 2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 1.6795 2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5934 -1.5721 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7839 -0.9018 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3546 -2.1014 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9396 -2.0895 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1891 0.0509 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6366 2.4434 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3381 3.5348 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5789 2.3387 3.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1311 -0.0479 3.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9966 -4.3559 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 -1.5316 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 -2.7663 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.3766 2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 -2.1967 3.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 0.0540 3.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 -0.6071 -3.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 0.3786 -4.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 0.1568 -3.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 1.8288 -3.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 1.2193 -5.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2448 0.6312 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0496 -0.3778 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5475 -1.3232 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0928 0.3929 3.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2323 -1.6794 3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4420 0.0440 3.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7168 -1.1853 4.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4412 -1.3248 3.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6762 -2.6116 3.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6451 -1.8018 4.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4273 3.7296 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4402 2.8194 3.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3213 2.5717 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4415 1.9256 2.6136 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 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 22 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 13 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 9 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 5 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 42 41 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 42 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 2 0 0 0 0 29 24 1 0 0 0 0 50 42 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 2 55 1 1 0 0 0 3 56 1 0 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 5 61 1 6 0 0 0 6 62 1 0 0 0 0 9 63 1 1 0 0 0 10 64 1 0 0 0 0 13 65 1 6 0 0 0 14 66 1 0 0 0 0 17 67 1 6 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 18 70 1 0 0 0 0 21 71 1 0 0 0 0 22 72 1 6 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 25 75 1 0 0 0 0 26 76 1 0 0 0 0 27 77 1 0 0 0 0 28 78 1 0 0 0 0 29 79 1 0 0 0 0 32 80 1 0 0 0 0 33 81 1 6 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 35 85 1 0 0 0 0 36 86 1 6 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 38 90 1 0 0 0 0 41 91 1 0 0 0 0 43 92 1 0 0 0 0 43 93 1 0 0 0 0 44 94 1 1 0 0 0 45 95 1 0 0 0 0 45 96 1 0 0 0 0 45 97 1 0 0 0 0 46 98 1 0 0 0 0 46 99 1 0 0 0 0 46100 1 0 0 0 0 48101 1 0 0 0 0 48102 1 0 0 0 0 49103 1 0 0 0 0 49104 1 0 0 0 0 M END 3D MOL for NP0014239 (Macyranone B)RDKit 3D 104105 0 0 0 0 0 0 0 0999 V2000 -6.1990 1.0077 -4.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4454 -0.1615 -4.3864 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1156 -0.2686 -5.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4408 -0.1580 -2.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8645 0.9973 -2.2022 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4731 1.1938 -2.4884 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3988 0.5079 -1.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 -0.3743 -0.9849 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9686 0.7281 -2.1204 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1728 -0.1489 -1.2485 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9637 0.3973 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2647 1.5974 -0.8183 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8263 -0.4295 0.2842 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9804 0.3567 0.7183 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -0.0435 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 -1.0959 -0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4452 0.7735 0.8149 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4150 0.8147 2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7018 0.2434 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3579 0.9229 -0.5659 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1716 -1.0279 0.6343 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4011 -1.6143 0.1022 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4243 -1.5825 1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6206 -0.1745 1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6080 0.5410 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8601 1.8638 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1190 2.4883 2.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1241 1.7902 2.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8949 0.4604 2.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1706 -2.9712 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 -3.4401 -0.3131 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1183 -3.7798 -0.9666 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 -0.9306 1.4694 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9427 -1.8619 2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 0.0993 2.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6509 0.4191 -3.5710 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8289 0.7205 -3.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 1.2768 -4.3910 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1753 0.9989 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2583 1.1970 0.0942 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4898 0.7790 -0.2839 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8645 0.7529 1.1428 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1520 -0.3864 1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4064 -0.5423 3.2308 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8007 -0.8292 3.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4793 -1.6611 3.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4086 1.9133 1.7665 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4621 2.6993 2.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7426 2.0379 1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3005 0.6998 1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0544 -0.2154 1.0373 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5934 1.9522 -4.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3402 0.7793 -6.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2018 1.1524 -4.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0252 -1.0694 -4.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3675 -0.5781 -4.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 0.7179 -5.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1005 -1.0489 -5.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4933 -0.3299 -2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9343 -1.1324 -2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3565 1.9811 -2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2292 1.9228 -3.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6064 1.7567 -1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -1.1568 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2039 -1.3060 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 1.2113 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2506 1.8066 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7730 -0.1726 2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 0.8393 2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 1.6795 2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5934 -1.5721 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7839 -0.9018 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3546 -2.1014 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9396 -2.0895 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1891 0.0509 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6366 2.4434 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3381 3.5348 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5789 2.3387 3.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1311 -0.0479 3.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9966 -4.3559 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 -1.5316 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 -2.7663 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.3766 2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 -2.1967 3.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 0.0540 3.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 -0.6071 -3.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 0.3786 -4.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 0.1568 -3.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 1.8288 -3.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 1.2193 -5.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2448 0.6312 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0496 -0.3778 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5475 -1.3232 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0928 0.3929 3.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2323 -1.6794 3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4420 0.0440 3.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7168 -1.1853 4.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4412 -1.3248 3.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6762 -2.6116 3.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6451 -1.8018 4.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4273 3.7296 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4402 2.8194 3.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3213 2.5717 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4415 1.9256 2.6136 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 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 22 30 1 0 30 31 2 0 30 32 1 0 13 33 1 0 33 34 1 0 33 35 1 0 9 36 1 0 36 37 1 0 36 38 1 0 5 39 1 0 39 40 2 0 39 41 1 0 42 41 1 6 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 42 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 29 24 1 0 50 42 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 1 3 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 6 6 62 1 0 9 63 1 1 10 64 1 0 13 65 1 6 14 66 1 0 17 67 1 6 18 68 1 0 18 69 1 0 18 70 1 0 21 71 1 0 22 72 1 6 23 73 1 0 23 74 1 0 25 75 1 0 26 76 1 0 27 77 1 0 28 78 1 0 29 79 1 0 32 80 1 0 33 81 1 6 34 82 1 0 34 83 1 0 34 84 1 0 35 85 1 0 36 86 1 6 37 87 1 0 37 88 1 0 37 89 1 0 38 90 1 0 41 91 1 0 43 92 1 0 43 93 1 0 44 94 1 1 45 95 1 0 45 96 1 0 45 97 1 0 46 98 1 0 46 99 1 0 46100 1 0 48101 1 0 48102 1 0 49103 1 0 49104 1 0 M END 3D SDF for NP0014239 (Macyranone B)Mrv1652307042107003D 104105 0 0 0 0 999 V2000 -6.1990 1.0077 -4.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4454 -0.1615 -4.3864 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1156 -0.2686 -5.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4408 -0.1580 -2.9056 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8645 0.9973 -2.2022 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4731 1.1938 -2.4884 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3988 0.5079 -1.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 -0.3743 -0.9849 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9686 0.7281 -2.1204 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1728 -0.1489 -1.2485 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9637 0.3973 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2647 1.5974 -0.8183 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8263 -0.4295 0.2842 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9804 0.3567 0.7183 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -0.0435 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 -1.0959 -0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4452 0.7735 0.8149 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4150 0.8147 2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7018 0.2434 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3579 0.9229 -0.5659 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1716 -1.0279 0.6343 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4011 -1.6143 0.1022 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4243 -1.5825 1.2247 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6206 -0.1745 1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6080 0.5410 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8601 1.8638 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1190 2.4883 2.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1241 1.7902 2.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8949 0.4604 2.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1706 -2.9712 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 -3.4401 -0.3131 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1183 -3.7798 -0.9666 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 -0.9306 1.4694 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9427 -1.8619 2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 0.0993 2.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6509 0.4191 -3.5710 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8289 0.7205 -3.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 1.2768 -4.3910 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1753 0.9989 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2583 1.1970 0.0942 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4898 0.7790 -0.2839 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8645 0.7529 1.1428 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1520 -0.3864 1.7797 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4064 -0.5423 3.2308 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8007 -0.8292 3.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4793 -1.6611 3.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4086 1.9133 1.7665 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4621 2.6993 2.1146 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7426 2.0379 1.7556 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3005 0.6998 1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0544 -0.2154 1.0373 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5934 1.9522 -4.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3402 0.7793 -6.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2018 1.1524 -4.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0252 -1.0694 -4.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3675 -0.5781 -4.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 0.7179 -5.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1005 -1.0489 -5.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4933 -0.3299 -2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9343 -1.1324 -2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3565 1.9811 -2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2292 1.9228 -3.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6064 1.7567 -1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -1.1568 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2039 -1.3060 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 1.2113 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2506 1.8066 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7730 -0.1726 2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 0.8393 2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 1.6795 2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5934 -1.5721 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7839 -0.9018 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3546 -2.1014 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9396 -2.0895 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1891 0.0509 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6366 2.4434 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3381 3.5348 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5789 2.3387 3.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1311 -0.0479 3.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9966 -4.3559 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 -1.5316 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 -2.7663 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.3766 2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 -2.1967 3.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 0.0540 3.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 -0.6071 -3.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 0.3786 -4.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 0.1568 -3.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 1.8288 -3.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 1.2193 -5.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2448 0.6312 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0496 -0.3778 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5475 -1.3232 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0928 0.3929 3.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2323 -1.6794 3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4420 0.0440 3.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7168 -1.1853 4.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4412 -1.3248 3.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6762 -2.6116 3.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6451 -1.8018 4.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4273 3.7296 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4402 2.8194 3.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3213 2.5717 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4415 1.9256 2.6136 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 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 22 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 13 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 9 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 5 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 42 41 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 42 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 2 0 0 0 0 29 24 1 0 0 0 0 50 42 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 2 55 1 1 0 0 0 3 56 1 0 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 5 61 1 6 0 0 0 6 62 1 0 0 0 0 9 63 1 1 0 0 0 10 64 1 0 0 0 0 13 65 1 6 0 0 0 14 66 1 0 0 0 0 17 67 1 6 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 18 70 1 0 0 0 0 21 71 1 0 0 0 0 22 72 1 6 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 25 75 1 0 0 0 0 26 76 1 0 0 0 0 27 77 1 0 0 0 0 28 78 1 0 0 0 0 29 79 1 0 0 0 0 32 80 1 0 0 0 0 33 81 1 6 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 35 85 1 0 0 0 0 36 86 1 6 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 38 90 1 0 0 0 0 41 91 1 0 0 0 0 43 92 1 0 0 0 0 43 93 1 0 0 0 0 44 94 1 1 0 0 0 45 95 1 0 0 0 0 45 96 1 0 0 0 0 45 97 1 0 0 0 0 46 98 1 0 0 0 0 46 99 1 0 0 0 0 46100 1 0 0 0 0 48101 1 0 0 0 0 48102 1 0 0 0 0 49103 1 0 0 0 0 49104 1 0 0 0 0 M END > <DATABASE_ID> NP0014239 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1(OC([H])([H])C([H])([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[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/C35H53N5O11/c1-18(2)15-24(31(46)40-35(17-19(3)4)26(43)13-14-51-35)36-32(47)27(21(6)41)39-33(48)28(22(7)42)38-30(45)20(5)29(44)37-25(34(49)50)16-23-11-9-8-10-12-23/h8-12,18-22,24-25,27-28,41-42H,13-17H2,1-7H3,(H,36,47)(H,37,44)(H,38,45)(H,39,48)(H,40,46)(H,49,50)/t20-,21-,22+,24-,25-,27-,28-,35-/m0/s1 > <INCHI_KEY> MSPVQUNLNAOKSA-UGPVNDJUSA-N > <FORMULA> C35H53N5O11 > <MOLECULAR_WEIGHT> 719.833 > <EXACT_MASS> 719.374157547 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 104 > <JCHEM_AVERAGE_POLARIZABILITY> 75.72494177720898 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-[(2R)-2-{[(1S,2R)-2-hydroxy-1-{[(1S,2S)-2-hydroxy-1-{[(1S)-3-methyl-1-{[(2S)-2-(2-methylpropyl)-3-oxooxolan-2-yl]carbamoyl}butyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-2-methylacetamido]-3-phenylpropanoic acid > <ALOGPS_LOGP> 0.75 > <JCHEM_LOGP> 1.078048314999999 > <ALOGPS_LOGS> -3.87 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.192585497008277 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.573385042201003 > <JCHEM_PKA_STRONGEST_BASIC> -2.9371201056337606 > <JCHEM_POLAR_SURFACE_AREA> 249.55999999999995 > <JCHEM_REFRACTIVITY> 182.0359000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 19 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.76e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-[(2R)-2-{[(1S,2R)-2-hydroxy-1-{[(1S,2S)-2-hydroxy-1-{[(1S)-3-methyl-1-{[(2S)-2-(2-methylpropyl)-3-oxooxolan-2-yl]carbamoyl}butyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-2-methylacetamido]-3-phenylpropanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0014239 (Macyranone B)RDKit 3D 104105 0 0 0 0 0 0 0 0999 V2000 -6.1990 1.0077 -4.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4454 -0.1615 -4.3864 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1156 -0.2686 -5.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4408 -0.1580 -2.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8645 0.9973 -2.2022 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4731 1.1938 -2.4884 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3988 0.5079 -1.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 -0.3743 -0.9849 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9686 0.7281 -2.1204 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1728 -0.1489 -1.2485 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9637 0.3973 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2647 1.5974 -0.8183 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8263 -0.4295 0.2842 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9804 0.3567 0.7183 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -0.0435 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 -1.0959 -0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4452 0.7735 0.8149 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4150 0.8147 2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7018 0.2434 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3579 0.9229 -0.5659 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1716 -1.0279 0.6343 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4011 -1.6143 0.1022 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4243 -1.5825 1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6206 -0.1745 1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6080 0.5410 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8601 1.8638 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1190 2.4883 2.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1241 1.7902 2.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8949 0.4604 2.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1706 -2.9712 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 -3.4401 -0.3131 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1183 -3.7798 -0.9666 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 -0.9306 1.4694 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9427 -1.8619 2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 0.0993 2.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6509 0.4191 -3.5710 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8289 0.7205 -3.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 1.2768 -4.3910 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1753 0.9989 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2583 1.1970 0.0942 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4898 0.7790 -0.2839 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8645 0.7529 1.1428 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1520 -0.3864 1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4064 -0.5423 3.2308 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8007 -0.8292 3.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4793 -1.6611 3.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4086 1.9133 1.7665 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4621 2.6993 2.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7426 2.0379 1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3005 0.6998 1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0544 -0.2154 1.0373 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5934 1.9522 -4.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3402 0.7793 -6.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2018 1.1524 -4.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0252 -1.0694 -4.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3675 -0.5781 -4.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 0.7179 -5.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1005 -1.0489 -5.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4933 -0.3299 -2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9343 -1.1324 -2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3565 1.9811 -2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2292 1.9228 -3.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6064 1.7567 -1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -1.1568 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2039 -1.3060 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 1.2113 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2506 1.8066 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7730 -0.1726 2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 0.8393 2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 1.6795 2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5934 -1.5721 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7839 -0.9018 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3546 -2.1014 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9396 -2.0895 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1891 0.0509 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6366 2.4434 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3381 3.5348 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5789 2.3387 3.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1311 -0.0479 3.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9966 -4.3559 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 -1.5316 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 -2.7663 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.3766 2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 -2.1967 3.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 0.0540 3.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 -0.6071 -3.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 0.3786 -4.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 0.1568 -3.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 1.8288 -3.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 1.2193 -5.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2448 0.6312 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0496 -0.3778 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5475 -1.3232 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0928 0.3929 3.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2323 -1.6794 3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4420 0.0440 3.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7168 -1.1853 4.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4412 -1.3248 3.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6762 -2.6116 3.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6451 -1.8018 4.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4273 3.7296 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4402 2.8194 3.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3213 2.5717 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4415 1.9256 2.6136 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 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 22 30 1 0 30 31 2 0 30 32 1 0 13 33 1 0 33 34 1 0 33 35 1 0 9 36 1 0 36 37 1 0 36 38 1 0 5 39 1 0 39 40 2 0 39 41 1 0 42 41 1 6 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 42 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 29 24 1 0 50 42 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 1 3 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 6 6 62 1 0 9 63 1 1 10 64 1 0 13 65 1 6 14 66 1 0 17 67 1 6 18 68 1 0 18 69 1 0 18 70 1 0 21 71 1 0 22 72 1 6 23 73 1 0 23 74 1 0 25 75 1 0 26 76 1 0 27 77 1 0 28 78 1 0 29 79 1 0 32 80 1 0 33 81 1 6 34 82 1 0 34 83 1 0 34 84 1 0 35 85 1 0 36 86 1 6 37 87 1 0 37 88 1 0 37 89 1 0 38 90 1 0 41 91 1 0 43 92 1 0 43 93 1 0 44 94 1 1 45 95 1 0 45 96 1 0 45 97 1 0 46 98 1 0 46 99 1 0 46100 1 0 48101 1 0 48102 1 0 49103 1 0 49104 1 0 M END PDB for NP0014239 (Macyranone B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -6.199 1.008 -4.987 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.445 -0.162 -4.386 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.116 -0.269 -5.063 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.441 -0.158 -2.906 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.864 0.997 -2.202 0.00 0.00 C+0 HETATM 6 N UNK 0 -3.473 1.194 -2.488 0.00 0.00 N+0 HETATM 7 C UNK 0 -2.399 0.508 -1.859 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.732 -0.374 -0.985 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.969 0.728 -2.120 0.00 0.00 C+0 HETATM 10 N UNK 0 -0.173 -0.149 -1.248 0.00 0.00 N+0 HETATM 11 C UNK 0 0.964 0.397 -0.620 0.00 0.00 C+0 HETATM 12 O UNK 0 1.265 1.597 -0.818 0.00 0.00 O+0 HETATM 13 C UNK 0 1.826 -0.430 0.284 0.00 0.00 C+0 HETATM 14 N UNK 0 2.980 0.357 0.718 0.00 0.00 N+0 HETATM 15 C UNK 0 4.282 -0.044 0.374 0.00 0.00 C+0 HETATM 16 O UNK 0 4.430 -1.096 -0.310 0.00 0.00 O+0 HETATM 17 C UNK 0 5.445 0.774 0.815 0.00 0.00 C+0 HETATM 18 C UNK 0 5.415 0.815 2.320 0.00 0.00 C+0 HETATM 19 C UNK 0 6.702 0.243 0.255 0.00 0.00 C+0 HETATM 20 O UNK 0 7.358 0.923 -0.566 0.00 0.00 O+0 HETATM 21 N UNK 0 7.172 -1.028 0.634 0.00 0.00 N+0 HETATM 22 C UNK 0 8.401 -1.614 0.102 0.00 0.00 C+0 HETATM 23 C UNK 0 9.424 -1.583 1.225 0.00 0.00 C+0 HETATM 24 C UNK 0 9.621 -0.175 1.599 0.00 0.00 C+0 HETATM 25 C UNK 0 10.608 0.541 0.928 0.00 0.00 C+0 HETATM 26 C UNK 0 10.860 1.864 1.213 0.00 0.00 C+0 HETATM 27 C UNK 0 10.119 2.488 2.181 0.00 0.00 C+0 HETATM 28 C UNK 0 9.124 1.790 2.866 0.00 0.00 C+0 HETATM 29 C UNK 0 8.895 0.460 2.556 0.00 0.00 C+0 HETATM 30 C UNK 0 8.171 -2.971 -0.403 0.00 0.00 C+0 HETATM 31 O UNK 0 6.997 -3.440 -0.313 0.00 0.00 O+0 HETATM 32 O UNK 0 9.118 -3.780 -0.967 0.00 0.00 O+0 HETATM 33 C UNK 0 1.037 -0.931 1.469 0.00 0.00 C+0 HETATM 34 C UNK 0 1.943 -1.862 2.273 0.00 0.00 C+0 HETATM 35 O UNK 0 0.552 0.099 2.257 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.651 0.419 -3.571 0.00 0.00 C+0 HETATM 37 C UNK 0 0.829 0.721 -3.850 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.365 1.277 -4.391 0.00 0.00 O+0 HETATM 39 C UNK 0 -5.175 0.999 -0.723 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.258 1.197 0.094 0.00 0.00 O+0 HETATM 41 N UNK 0 -6.490 0.779 -0.284 0.00 0.00 N+0 HETATM 42 C UNK 0 -6.864 0.753 1.143 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.152 -0.386 1.780 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.406 -0.542 3.231 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.801 -0.829 3.674 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.479 -1.661 3.737 0.00 0.00 C+0 HETATM 47 O UNK 0 -6.409 1.913 1.767 0.00 0.00 O+0 HETATM 48 C UNK 0 -7.462 2.699 2.115 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.743 2.038 1.756 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.300 0.700 1.268 0.00 0.00 C+0 HETATM 51 O UNK 0 -9.054 -0.215 1.037 0.00 0.00 O+0 HETATM 52 H UNK 0 -5.593 1.952 -4.961 0.00 0.00 H+0 HETATM 53 H UNK 0 -6.340 0.779 -6.064 0.00 0.00 H+0 HETATM 54 H UNK 0 -7.202 1.152 -4.553 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.025 -1.069 -4.713 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.368 -0.578 -4.313 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.770 0.718 -5.472 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.101 -1.049 -5.861 0.00 0.00 H+0 HETATM 59 H UNK 0 -6.493 -0.330 -2.519 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.934 -1.132 -2.598 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.356 1.981 -2.510 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.229 1.923 -3.243 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.606 1.757 -1.954 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.435 -1.157 -1.093 0.00 0.00 H+0 HETATM 65 H UNK 0 2.204 -1.306 -0.273 0.00 0.00 H+0 HETATM 66 H UNK 0 2.829 1.211 1.283 0.00 0.00 H+0 HETATM 67 H UNK 0 5.251 1.807 0.401 0.00 0.00 H+0 HETATM 68 H UNK 0 5.773 -0.173 2.684 0.00 0.00 H+0 HETATM 69 H UNK 0 4.327 0.839 2.612 0.00 0.00 H+0 HETATM 70 H UNK 0 5.949 1.680 2.737 0.00 0.00 H+0 HETATM 71 H UNK 0 6.593 -1.572 1.342 0.00 0.00 H+0 HETATM 72 H UNK 0 8.784 -0.902 -0.689 0.00 0.00 H+0 HETATM 73 H UNK 0 10.355 -2.101 0.922 0.00 0.00 H+0 HETATM 74 H UNK 0 8.940 -2.090 2.105 0.00 0.00 H+0 HETATM 75 H UNK 0 11.189 0.051 0.169 0.00 0.00 H+0 HETATM 76 H UNK 0 11.637 2.443 0.692 0.00 0.00 H+0 HETATM 77 H UNK 0 10.338 3.535 2.387 0.00 0.00 H+0 HETATM 78 H UNK 0 8.579 2.339 3.613 0.00 0.00 H+0 HETATM 79 H UNK 0 8.131 -0.048 3.094 0.00 0.00 H+0 HETATM 80 H UNK 0 8.997 -4.356 -1.783 0.00 0.00 H+0 HETATM 81 H UNK 0 0.184 -1.532 1.116 0.00 0.00 H+0 HETATM 82 H UNK 0 2.158 -2.766 1.670 0.00 0.00 H+0 HETATM 83 H UNK 0 2.918 -1.377 2.480 0.00 0.00 H+0 HETATM 84 H UNK 0 1.453 -2.197 3.206 0.00 0.00 H+0 HETATM 85 H UNK 0 1.016 0.054 3.136 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.887 -0.607 -3.862 0.00 0.00 H+0 HETATM 87 H UNK 0 1.010 0.379 -4.895 0.00 0.00 H+0 HETATM 88 H UNK 0 1.470 0.157 -3.163 0.00 0.00 H+0 HETATM 89 H UNK 0 0.954 1.829 -3.789 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.095 1.219 -5.332 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.245 0.631 -0.956 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.050 -0.378 1.553 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.548 -1.323 1.282 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.093 0.393 3.811 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.232 -1.679 3.093 0.00 0.00 H+0 HETATM 96 H UNK 0 -8.442 0.044 3.672 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.717 -1.185 4.750 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.441 -1.325 3.555 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.676 -2.612 3.238 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.645 -1.802 4.829 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.427 3.730 1.724 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.440 2.819 3.239 0.00 0.00 H+0 HETATM 103 H UNK 0 -9.321 2.572 0.976 0.00 0.00 H+0 HETATM 104 H UNK 0 -9.441 1.926 2.614 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 1 3 4 55 CONECT 3 2 56 57 58 CONECT 4 2 5 59 60 CONECT 5 4 6 39 61 CONECT 6 5 7 62 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 36 63 CONECT 10 9 11 64 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 33 65 CONECT 14 13 15 66 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 19 67 CONECT 18 17 68 69 70 CONECT 19 17 20 21 CONECT 20 19 CONECT 21 19 22 71 CONECT 22 21 23 30 72 CONECT 23 22 24 73 74 CONECT 24 23 25 29 CONECT 25 24 26 75 CONECT 26 25 27 76 CONECT 27 26 28 77 CONECT 28 27 29 78 CONECT 29 28 24 79 CONECT 30 22 31 32 CONECT 31 30 CONECT 32 30 80 CONECT 33 13 34 35 81 CONECT 34 33 82 83 84 CONECT 35 33 85 CONECT 36 9 37 38 86 CONECT 37 36 87 88 89 CONECT 38 36 90 CONECT 39 5 40 41 CONECT 40 39 CONECT 41 39 42 91 CONECT 42 41 43 47 50 CONECT 43 42 44 92 93 CONECT 44 43 45 46 94 CONECT 45 44 95 96 97 CONECT 46 44 98 99 100 CONECT 47 42 48 CONECT 48 47 49 101 102 CONECT 49 48 50 103 104 CONECT 50 49 51 42 CONECT 51 50 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 2 CONECT 56 3 CONECT 57 3 CONECT 58 3 CONECT 59 4 CONECT 60 4 CONECT 61 5 CONECT 62 6 CONECT 63 9 CONECT 64 10 CONECT 65 13 CONECT 66 14 CONECT 67 17 CONECT 68 18 CONECT 69 18 CONECT 70 18 CONECT 71 21 CONECT 72 22 CONECT 73 23 CONECT 74 23 CONECT 75 25 CONECT 76 26 CONECT 77 27 CONECT 78 28 CONECT 79 29 CONECT 80 32 CONECT 81 33 CONECT 82 34 CONECT 83 34 CONECT 84 34 CONECT 85 35 CONECT 86 36 CONECT 87 37 CONECT 88 37 CONECT 89 37 CONECT 90 38 CONECT 91 41 CONECT 92 43 CONECT 93 43 CONECT 94 44 CONECT 95 45 CONECT 96 45 CONECT 97 45 CONECT 98 46 CONECT 99 46 CONECT 100 46 CONECT 101 48 CONECT 102 48 CONECT 103 49 CONECT 104 49 MASTER 0 0 0 0 0 0 0 0 104 0 210 0 END SMILES for NP0014239 (Macyranone B)[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1(OC([H])([H])C([H])([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[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 NP0014239 (Macyranone B)InChI=1S/C35H53N5O11/c1-18(2)15-24(31(46)40-35(17-19(3)4)26(43)13-14-51-35)36-32(47)27(21(6)41)39-33(48)28(22(7)42)38-30(45)20(5)29(44)37-25(34(49)50)16-23-11-9-8-10-12-23/h8-12,18-22,24-25,27-28,41-42H,13-17H2,1-7H3,(H,36,47)(H,37,44)(H,38,45)(H,39,48)(H,40,46)(H,49,50)/t20-,21-,22+,24-,25-,27-,28-,35-/m0/s1 3D Structure for NP0014239 (Macyranone B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C35H53N5O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 719.8330 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 719.37416 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-[(2R)-2-{[(1S,2R)-2-hydroxy-1-{[(1S,2S)-2-hydroxy-1-{[(1S)-3-methyl-1-{[(2S)-2-(2-methylpropyl)-3-oxooxolan-2-yl]carbamoyl}butyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-2-methylacetamido]-3-phenylpropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-[(2R)-2-{[(1S,2R)-2-hydroxy-1-{[(1S,2S)-2-hydroxy-1-{[(1S)-3-methyl-1-{[(2S)-2-(2-methylpropyl)-3-oxooxolan-2-yl]carbamoyl}butyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-2-methylacetamido]-3-phenylpropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)[C@@H](C)O)[C@H](C)O)C(=O)NC1(CC(C)C)OCCC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H53N5O11/c1-18(2)15-24(31(46)40-35(17-19(3)4)26(43)13-14-51-35)36-32(47)27(21(6)41)39-33(48)28(22(7)42)38-30(45)20(5)29(44)37-25(34(49)50)16-23-11-9-8-10-12-23/h8-12,18-22,24-25,27-28,41-42H,13-17H2,1-7H3,(H,36,47)(H,37,44)(H,38,45)(H,39,48)(H,40,46)(H,49,50)/t20?,21-,22+,24-,25-,27-,28-,35?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MSPVQUNLNAOKSA-UGPVNDJUSA-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 | NPA020210 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442822 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 122378444 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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