Showing NP-Card for Ahpatinin A (NP0019460)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 04:58:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:31:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0019460 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ahpatinin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ahpatinin A is found in Streptomyces. It was first documented in 1986 (PMID: 3093433). Based on a literature review very few articles have been published on 3-hydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxybutylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-N-{1-[(3-hydroxy-5-methoxy-5-oxo-1-phenylpentan-2-yl)-C-hydroxycarbonimidoyl]ethyl}-6-methylheptanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0019460 (Ahpatinin A)Mrv1652307042107483D 112112 0 0 0 0 999 V2000 10.9863 -2.7843 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4008 -1.7782 2.4403 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9105 -0.5505 1.6991 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8552 -0.8435 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4883 -2.0362 0.5465 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1960 0.1356 -0.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1646 -0.0487 -1.0177 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8663 0.0368 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8836 -0.5096 0.8672 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6866 0.5992 -0.7058 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 0.6240 0.0187 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3763 -0.0271 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -0.5294 -1.9097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 -0.1493 -0.5063 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 -0.8572 -1.4225 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0093 -0.3270 -2.7868 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5251 1.0874 -2.8777 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9231 1.1756 -2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6195 1.4445 -4.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 -2.3367 -1.4679 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3374 -2.9319 -2.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1828 -2.9756 -0.1203 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2939 -2.9119 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 -2.8046 -0.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 -2.9759 1.3294 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3272 -2.9512 1.4719 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7428 -3.6640 2.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8026 -1.5483 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 -0.6303 1.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1748 -1.2699 1.5004 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8146 0.0198 1.4089 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1601 0.5811 2.7579 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8354 1.8853 2.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1473 3.0691 2.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7908 4.2937 2.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1666 4.3465 2.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8693 3.1444 2.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2238 1.9379 2.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9191 0.0210 0.4101 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5720 1.2110 0.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8712 -1.1481 0.5887 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9801 -1.1064 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9886 -0.1329 -1.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9611 -2.0644 -0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0025 -2.0089 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 2.0266 0.3602 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0348 2.6929 1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 2.8756 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3732 0.8702 -2.1499 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4123 0.7868 -3.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4488 2.3046 -1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5546 -2.2588 0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2646 -3.4528 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6960 -3.4284 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5322 -2.2319 3.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1498 -1.4488 3.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7994 -0.1558 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6608 0.2677 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5009 1.1534 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2386 -1.1393 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6461 1.0845 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 0.0534 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6352 0.2672 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 -0.8540 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6107 -0.9615 -3.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0077 -0.2813 -3.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1038 1.8325 -2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 2.1965 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 0.9075 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 0.4881 -2.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 1.1402 -4.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 2.5111 -4.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 0.8488 -4.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 -2.4526 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 -2.9589 -3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 -4.0458 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 -2.4418 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 -3.0343 2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7697 -3.4227 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8498 -4.0597 3.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4400 -4.4829 2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2223 -2.8909 3.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8247 -2.0839 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9919 0.7166 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8182 -0.1345 3.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2363 0.6340 3.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0415 3.0892 2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1989 5.2127 2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6982 5.2887 2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9504 3.2539 2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8260 1.0317 2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4385 -0.1869 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2561 1.6923 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3043 -1.2485 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3463 -2.1179 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7526 -1.2633 -2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9431 -1.7223 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1547 -2.9971 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 2.0475 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4653 3.3550 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7539 3.3056 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 1.9170 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 2.2805 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 3.7476 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 3.3192 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4016 0.6522 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8226 -0.1179 -3.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8440 1.7397 -3.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0153 0.7053 -4.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0992 2.9698 -2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7776 2.3947 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4985 2.5027 -1.3631 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 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 31 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 11 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 7 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 38 33 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 0 0 0 0 2 56 1 0 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 6 59 1 0 0 0 0 7 60 1 6 0 0 0 10 61 1 0 0 0 0 11 62 1 1 0 0 0 14 63 1 0 0 0 0 15 64 1 1 0 0 0 16 65 1 0 0 0 0 16 66 1 0 0 0 0 17 67 1 1 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 18 70 1 0 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 20 74 1 6 0 0 0 21 75 1 0 0 0 0 22 76 1 0 0 0 0 22 77 1 0 0 0 0 25 78 1 0 0 0 0 26 79 1 6 0 0 0 27 80 1 0 0 0 0 27 81 1 0 0 0 0 27 82 1 0 0 0 0 30 83 1 0 0 0 0 31 84 1 6 0 0 0 32 85 1 0 0 0 0 32 86 1 0 0 0 0 34 87 1 0 0 0 0 35 88 1 0 0 0 0 36 89 1 0 0 0 0 37 90 1 0 0 0 0 38 91 1 0 0 0 0 39 92 1 6 0 0 0 40 93 1 0 0 0 0 41 94 1 0 0 0 0 41 95 1 0 0 0 0 45 96 1 0 0 0 0 45 97 1 0 0 0 0 45 98 1 0 0 0 0 46 99 1 1 0 0 0 47100 1 0 0 0 0 47101 1 0 0 0 0 47102 1 0 0 0 0 48103 1 0 0 0 0 48104 1 0 0 0 0 48105 1 0 0 0 0 49106 1 6 0 0 0 50107 1 0 0 0 0 50108 1 0 0 0 0 50109 1 0 0 0 0 51110 1 0 0 0 0 51111 1 0 0 0 0 51112 1 0 0 0 0 M END 3D MOL for NP0019460 (Ahpatinin A)RDKit 3D 112112 0 0 0 0 0 0 0 0999 V2000 10.9863 -2.7843 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4008 -1.7782 2.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9105 -0.5505 1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8552 -0.8435 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4883 -2.0362 0.5465 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1960 0.1356 -0.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1646 -0.0487 -1.0177 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8663 0.0368 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8836 -0.5096 0.8672 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6866 0.5992 -0.7058 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 0.6240 0.0187 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3763 -0.0271 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -0.5294 -1.9097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 -0.1493 -0.5063 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 -0.8572 -1.4225 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0093 -0.3270 -2.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 1.0874 -2.8777 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9231 1.1756 -2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6195 1.4445 -4.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 -2.3367 -1.4679 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3374 -2.9319 -2.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1828 -2.9756 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2939 -2.9119 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 -2.8046 -0.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 -2.9759 1.3294 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3272 -2.9512 1.4719 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7428 -3.6640 2.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8026 -1.5483 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 -0.6303 1.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1748 -1.2699 1.5004 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8146 0.0198 1.4089 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1601 0.5811 2.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8354 1.8853 2.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1473 3.0691 2.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7908 4.2937 2.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1666 4.3465 2.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8693 3.1444 2.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2238 1.9379 2.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9191 0.0210 0.4101 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5720 1.2110 0.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8712 -1.1481 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9801 -1.1064 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9886 -0.1329 -1.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9611 -2.0644 -0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0025 -2.0089 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 2.0266 0.3602 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0348 2.6929 1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 2.8756 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3732 0.8702 -2.1499 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4123 0.7868 -3.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4488 2.3046 -1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5546 -2.2588 0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2646 -3.4528 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6960 -3.4284 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5322 -2.2319 3.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1498 -1.4488 3.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7994 -0.1558 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6608 0.2677 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5009 1.1534 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2386 -1.1393 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6461 1.0845 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 0.0534 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6352 0.2672 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 -0.8540 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6107 -0.9615 -3.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0077 -0.2813 -3.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1038 1.8325 -2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 2.1965 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 0.9075 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 0.4881 -2.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 1.1402 -4.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 2.5111 -4.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 0.8488 -4.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 -2.4526 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 -2.9589 -3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 -4.0458 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 -2.4418 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 -3.0343 2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7697 -3.4227 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8498 -4.0597 3.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4400 -4.4829 2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2223 -2.8909 3.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8247 -2.0839 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9919 0.7166 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8182 -0.1345 3.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2363 0.6340 3.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0415 3.0892 2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1989 5.2127 2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6982 5.2887 2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9504 3.2539 2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8260 1.0317 2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4385 -0.1869 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2561 1.6923 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3043 -1.2485 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3463 -2.1179 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7526 -1.2633 -2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9431 -1.7223 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1547 -2.9971 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 2.0475 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4653 3.3550 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7539 3.3056 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 1.9170 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 2.2805 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 3.7476 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 3.3192 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4016 0.6522 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8226 -0.1179 -3.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8440 1.7397 -3.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0153 0.7053 -4.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0992 2.9698 -2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7776 2.3947 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4985 2.5027 -1.3631 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 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 15 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 31 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 11 46 1 0 46 47 1 0 46 48 1 0 7 49 1 0 49 50 1 0 49 51 1 0 38 33 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 6 59 1 0 7 60 1 6 10 61 1 0 11 62 1 1 14 63 1 0 15 64 1 1 16 65 1 0 16 66 1 0 17 67 1 1 18 68 1 0 18 69 1 0 18 70 1 0 19 71 1 0 19 72 1 0 19 73 1 0 20 74 1 6 21 75 1 0 22 76 1 0 22 77 1 0 25 78 1 0 26 79 1 6 27 80 1 0 27 81 1 0 27 82 1 0 30 83 1 0 31 84 1 6 32 85 1 0 32 86 1 0 34 87 1 0 35 88 1 0 36 89 1 0 37 90 1 0 38 91 1 0 39 92 1 6 40 93 1 0 41 94 1 0 41 95 1 0 45 96 1 0 45 97 1 0 45 98 1 0 46 99 1 1 47100 1 0 47101 1 0 47102 1 0 48103 1 0 48104 1 0 48105 1 0 49106 1 6 50107 1 0 50108 1 0 50109 1 0 51110 1 0 51111 1 0 51112 1 0 M END 3D SDF for NP0019460 (Ahpatinin A)Mrv1652307042107483D 112112 0 0 0 0 999 V2000 10.9863 -2.7843 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4008 -1.7782 2.4403 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9105 -0.5505 1.6991 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8552 -0.8435 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4883 -2.0362 0.5465 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1960 0.1356 -0.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1646 -0.0487 -1.0177 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8663 0.0368 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8836 -0.5096 0.8672 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6866 0.5992 -0.7058 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 0.6240 0.0187 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3763 -0.0271 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -0.5294 -1.9097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 -0.1493 -0.5063 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 -0.8572 -1.4225 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0093 -0.3270 -2.7868 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5251 1.0874 -2.8777 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9231 1.1756 -2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6195 1.4445 -4.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 -2.3367 -1.4679 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3374 -2.9319 -2.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1828 -2.9756 -0.1203 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2939 -2.9119 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 -2.8046 -0.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 -2.9759 1.3294 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3272 -2.9512 1.4719 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7428 -3.6640 2.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8026 -1.5483 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 -0.6303 1.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1748 -1.2699 1.5004 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8146 0.0198 1.4089 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1601 0.5811 2.7579 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8354 1.8853 2.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1473 3.0691 2.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7908 4.2937 2.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1666 4.3465 2.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8693 3.1444 2.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2238 1.9379 2.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9191 0.0210 0.4101 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5720 1.2110 0.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8712 -1.1481 0.5887 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9801 -1.1064 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9886 -0.1329 -1.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9611 -2.0644 -0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0025 -2.0089 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 2.0266 0.3602 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0348 2.6929 1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 2.8756 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3732 0.8702 -2.1499 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4123 0.7868 -3.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4488 2.3046 -1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5546 -2.2588 0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2646 -3.4528 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6960 -3.4284 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5322 -2.2319 3.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1498 -1.4488 3.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7994 -0.1558 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6608 0.2677 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5009 1.1534 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2386 -1.1393 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6461 1.0845 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 0.0534 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6352 0.2672 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 -0.8540 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6107 -0.9615 -3.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0077 -0.2813 -3.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1038 1.8325 -2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 2.1965 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 0.9075 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 0.4881 -2.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 1.1402 -4.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 2.5111 -4.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 0.8488 -4.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 -2.4526 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 -2.9589 -3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 -4.0458 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 -2.4418 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 -3.0343 2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7697 -3.4227 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8498 -4.0597 3.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4400 -4.4829 2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2223 -2.8909 3.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8247 -2.0839 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9919 0.7166 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8182 -0.1345 3.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2363 0.6340 3.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0415 3.0892 2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1989 5.2127 2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6982 5.2887 2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9504 3.2539 2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8260 1.0317 2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4385 -0.1869 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2561 1.6923 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3043 -1.2485 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3463 -2.1179 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7526 -1.2633 -2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9431 -1.7223 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1547 -2.9971 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 2.0475 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4653 3.3550 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7539 3.3056 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 1.9170 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 2.2805 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 3.7476 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 3.3192 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4016 0.6522 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8226 -0.1179 -3.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8440 1.7397 -3.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0153 0.7053 -4.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0992 2.9698 -2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7776 2.3947 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4985 2.5027 -1.3631 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 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 31 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 11 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 7 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 38 33 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 0 0 0 0 2 56 1 0 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 6 59 1 0 0 0 0 7 60 1 6 0 0 0 10 61 1 0 0 0 0 11 62 1 1 0 0 0 14 63 1 0 0 0 0 15 64 1 1 0 0 0 16 65 1 0 0 0 0 16 66 1 0 0 0 0 17 67 1 1 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 18 70 1 0 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 20 74 1 6 0 0 0 21 75 1 0 0 0 0 22 76 1 0 0 0 0 22 77 1 0 0 0 0 25 78 1 0 0 0 0 26 79 1 6 0 0 0 27 80 1 0 0 0 0 27 81 1 0 0 0 0 27 82 1 0 0 0 0 30 83 1 0 0 0 0 31 84 1 6 0 0 0 32 85 1 0 0 0 0 32 86 1 0 0 0 0 34 87 1 0 0 0 0 35 88 1 0 0 0 0 36 89 1 0 0 0 0 37 90 1 0 0 0 0 38 91 1 0 0 0 0 39 92 1 6 0 0 0 40 93 1 0 0 0 0 41 94 1 0 0 0 0 41 95 1 0 0 0 0 45 96 1 0 0 0 0 45 97 1 0 0 0 0 45 98 1 0 0 0 0 46 99 1 1 0 0 0 47100 1 0 0 0 0 47101 1 0 0 0 0 47102 1 0 0 0 0 48103 1 0 0 0 0 48104 1 0 0 0 0 48105 1 0 0 0 0 49106 1 6 0 0 0 50107 1 0 0 0 0 50108 1 0 0 0 0 50109 1 0 0 0 0 51110 1 0 0 0 0 51111 1 0 0 0 0 51112 1 0 0 0 0 M END > <DATABASE_ID> NP0019460 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([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])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C37H61N5O9/c1-10-14-30(45)41-33(22(4)5)37(50)42-34(23(6)7)36(49)40-26(17-21(2)3)28(43)19-31(46)38-24(8)35(48)39-27(29(44)20-32(47)51-9)18-25-15-12-11-13-16-25/h11-13,15-16,21-24,26-29,33-34,43-44H,10,14,17-20H2,1-9H3,(H,38,46)(H,39,48)(H,40,49)(H,41,45)(H,42,50)/t24-,26-,27+,28+,29+,33+,34-/m0/s1 > <INCHI_KEY> KNTOMIYQFLFZLR-UHFFFAOYSA-N > <FORMULA> C37H61N5O9 > <MOLECULAR_WEIGHT> 719.921 > <EXACT_MASS> 719.446928564 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 112 > <JCHEM_AVERAGE_POLARIZABILITY> 79.7781932270505 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (3R,4R)-4-[(2S)-2-[(3R,4S)-4-[(2S)-2-[(2R)-2-butanamido-3-methylbutanamido]-3-methylbutanamido]-3-hydroxy-6-methylheptanamido]propanamido]-3-hydroxy-5-phenylpentanoate > <ALOGPS_LOGP> 2.59 > <JCHEM_LOGP> 1.9794619869999999 > <ALOGPS_LOGS> -4.61 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.758999748468064 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.219972858495192 > <JCHEM_PKA_STRONGEST_BASIC> -1.3121120285914287 > <JCHEM_POLAR_SURFACE_AREA> 212.26 > <JCHEM_REFRACTIVITY> 190.58510000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 23 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.78e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl (3R,4R)-4-[(2S)-2-[(3R,4S)-4-[(2S)-2-[(2R)-2-butanamido-3-methylbutanamido]-3-methylbutanamido]-3-hydroxy-6-methylheptanamido]propanamido]-3-hydroxy-5-phenylpentanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0019460 (Ahpatinin A)RDKit 3D 112112 0 0 0 0 0 0 0 0999 V2000 10.9863 -2.7843 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4008 -1.7782 2.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9105 -0.5505 1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8552 -0.8435 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4883 -2.0362 0.5465 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1960 0.1356 -0.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1646 -0.0487 -1.0177 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8663 0.0368 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8836 -0.5096 0.8672 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6866 0.5992 -0.7058 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 0.6240 0.0187 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3763 -0.0271 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -0.5294 -1.9097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 -0.1493 -0.5063 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 -0.8572 -1.4225 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0093 -0.3270 -2.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 1.0874 -2.8777 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9231 1.1756 -2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6195 1.4445 -4.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 -2.3367 -1.4679 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3374 -2.9319 -2.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1828 -2.9756 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2939 -2.9119 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 -2.8046 -0.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 -2.9759 1.3294 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3272 -2.9512 1.4719 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7428 -3.6640 2.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8026 -1.5483 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 -0.6303 1.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1748 -1.2699 1.5004 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8146 0.0198 1.4089 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1601 0.5811 2.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8354 1.8853 2.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1473 3.0691 2.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7908 4.2937 2.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1666 4.3465 2.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8693 3.1444 2.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2238 1.9379 2.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9191 0.0210 0.4101 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5720 1.2110 0.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8712 -1.1481 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9801 -1.1064 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9886 -0.1329 -1.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9611 -2.0644 -0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0025 -2.0089 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 2.0266 0.3602 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0348 2.6929 1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 2.8756 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3732 0.8702 -2.1499 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4123 0.7868 -3.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4488 2.3046 -1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5546 -2.2588 0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2646 -3.4528 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6960 -3.4284 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5322 -2.2319 3.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1498 -1.4488 3.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7994 -0.1558 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6608 0.2677 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5009 1.1534 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2386 -1.1393 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6461 1.0845 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 0.0534 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6352 0.2672 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 -0.8540 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6107 -0.9615 -3.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0077 -0.2813 -3.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1038 1.8325 -2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 2.1965 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 0.9075 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 0.4881 -2.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 1.1402 -4.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 2.5111 -4.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 0.8488 -4.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 -2.4526 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 -2.9589 -3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 -4.0458 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 -2.4418 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 -3.0343 2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7697 -3.4227 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8498 -4.0597 3.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4400 -4.4829 2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2223 -2.8909 3.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8247 -2.0839 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9919 0.7166 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8182 -0.1345 3.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2363 0.6340 3.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0415 3.0892 2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1989 5.2127 2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6982 5.2887 2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9504 3.2539 2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8260 1.0317 2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4385 -0.1869 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2561 1.6923 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3043 -1.2485 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3463 -2.1179 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7526 -1.2633 -2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9431 -1.7223 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1547 -2.9971 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 2.0475 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4653 3.3550 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7539 3.3056 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 1.9170 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 2.2805 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 3.7476 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 3.3192 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4016 0.6522 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8226 -0.1179 -3.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8440 1.7397 -3.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0153 0.7053 -4.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0992 2.9698 -2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7776 2.3947 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4985 2.5027 -1.3631 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 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 15 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 31 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 11 46 1 0 46 47 1 0 46 48 1 0 7 49 1 0 49 50 1 0 49 51 1 0 38 33 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 6 59 1 0 7 60 1 6 10 61 1 0 11 62 1 1 14 63 1 0 15 64 1 1 16 65 1 0 16 66 1 0 17 67 1 1 18 68 1 0 18 69 1 0 18 70 1 0 19 71 1 0 19 72 1 0 19 73 1 0 20 74 1 6 21 75 1 0 22 76 1 0 22 77 1 0 25 78 1 0 26 79 1 6 27 80 1 0 27 81 1 0 27 82 1 0 30 83 1 0 31 84 1 6 32 85 1 0 32 86 1 0 34 87 1 0 35 88 1 0 36 89 1 0 37 90 1 0 38 91 1 0 39 92 1 6 40 93 1 0 41 94 1 0 41 95 1 0 45 96 1 0 45 97 1 0 45 98 1 0 46 99 1 1 47100 1 0 47101 1 0 47102 1 0 48103 1 0 48104 1 0 48105 1 0 49106 1 6 50107 1 0 50108 1 0 50109 1 0 51110 1 0 51111 1 0 51112 1 0 M END PDB for NP0019460 (Ahpatinin A)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 10.986 -2.784 1.502 0.00 0.00 C+0 HETATM 2 C UNK 0 10.401 -1.778 2.440 0.00 0.00 C+0 HETATM 3 C UNK 0 9.911 -0.551 1.699 0.00 0.00 C+0 HETATM 4 C UNK 0 8.855 -0.844 0.728 0.00 0.00 C+0 HETATM 5 O UNK 0 8.488 -2.036 0.547 0.00 0.00 O+0 HETATM 6 N UNK 0 8.196 0.136 -0.045 0.00 0.00 N+0 HETATM 7 C UNK 0 7.165 -0.049 -1.018 0.00 0.00 C+0 HETATM 8 C UNK 0 5.866 0.037 -0.300 0.00 0.00 C+0 HETATM 9 O UNK 0 5.884 -0.510 0.867 0.00 0.00 O+0 HETATM 10 N UNK 0 4.687 0.599 -0.706 0.00 0.00 N+0 HETATM 11 C UNK 0 3.406 0.624 0.019 0.00 0.00 C+0 HETATM 12 C UNK 0 2.376 -0.027 -0.809 0.00 0.00 C+0 HETATM 13 O UNK 0 2.822 -0.529 -1.910 0.00 0.00 O+0 HETATM 14 N UNK 0 0.995 -0.149 -0.506 0.00 0.00 N+0 HETATM 15 C UNK 0 0.106 -0.857 -1.423 0.00 0.00 C+0 HETATM 16 C UNK 0 0.009 -0.327 -2.787 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.525 1.087 -2.878 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.923 1.176 -2.307 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.620 1.444 -4.345 0.00 0.00 C+0 HETATM 20 C UNK 0 0.522 -2.337 -1.468 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.337 -2.932 -2.424 0.00 0.00 O+0 HETATM 22 C UNK 0 0.183 -2.976 -0.120 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.294 -2.912 0.020 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.092 -2.805 -0.958 0.00 0.00 O+0 HETATM 25 N UNK 0 -1.865 -2.976 1.329 0.00 0.00 N+0 HETATM 26 C UNK 0 -3.327 -2.951 1.472 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.743 -3.664 2.702 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.803 -1.548 1.372 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.989 -0.630 1.173 0.00 0.00 O+0 HETATM 30 N UNK 0 -5.175 -1.270 1.500 0.00 0.00 N+0 HETATM 31 C UNK 0 -5.815 0.020 1.409 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.160 0.581 2.758 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.835 1.885 2.740 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.147 3.069 2.700 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.791 4.294 2.695 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.167 4.346 2.731 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.869 3.144 2.772 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.224 1.938 2.777 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.919 0.021 0.410 0.00 0.00 C+0 HETATM 40 O UNK 0 -7.572 1.211 0.261 0.00 0.00 O+0 HETATM 41 C UNK 0 -7.871 -1.148 0.589 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.980 -1.106 -0.420 0.00 0.00 C+0 HETATM 43 O UNK 0 -8.989 -0.133 -1.231 0.00 0.00 O+0 HETATM 44 O UNK 0 -9.961 -2.064 -0.494 0.00 0.00 O+0 HETATM 45 C UNK 0 -11.002 -2.009 -1.457 0.00 0.00 C+0 HETATM 46 C UNK 0 2.993 2.027 0.360 0.00 0.00 C+0 HETATM 47 C UNK 0 4.035 2.693 1.263 0.00 0.00 C+0 HETATM 48 C UNK 0 2.852 2.876 -0.886 0.00 0.00 C+0 HETATM 49 C UNK 0 7.373 0.870 -2.150 0.00 0.00 C+0 HETATM 50 C UNK 0 6.412 0.787 -3.298 0.00 0.00 C+0 HETATM 51 C UNK 0 7.449 2.305 -1.623 0.00 0.00 C+0 HETATM 52 H UNK 0 11.555 -2.259 0.698 0.00 0.00 H+0 HETATM 53 H UNK 0 10.265 -3.453 1.033 0.00 0.00 H+0 HETATM 54 H UNK 0 11.696 -3.428 2.079 0.00 0.00 H+0 HETATM 55 H UNK 0 9.532 -2.232 3.011 0.00 0.00 H+0 HETATM 56 H UNK 0 11.150 -1.449 3.182 0.00 0.00 H+0 HETATM 57 H UNK 0 10.799 -0.156 1.134 0.00 0.00 H+0 HETATM 58 H UNK 0 9.661 0.268 2.410 0.00 0.00 H+0 HETATM 59 H UNK 0 8.501 1.153 0.101 0.00 0.00 H+0 HETATM 60 H UNK 0 7.239 -1.139 -1.344 0.00 0.00 H+0 HETATM 61 H UNK 0 4.646 1.085 -1.635 0.00 0.00 H+0 HETATM 62 H UNK 0 3.526 0.053 0.980 0.00 0.00 H+0 HETATM 63 H UNK 0 0.635 0.267 0.362 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.915 -0.854 -0.980 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.611 -0.962 -3.438 0.00 0.00 H+0 HETATM 66 H UNK 0 1.008 -0.281 -3.296 0.00 0.00 H+0 HETATM 67 H UNK 0 0.104 1.833 -2.388 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.354 2.196 -2.384 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.929 0.908 -1.231 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.624 0.488 -2.820 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.608 1.140 -4.767 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.373 2.511 -4.548 0.00 0.00 H+0 HETATM 73 H UNK 0 0.118 0.849 -4.963 0.00 0.00 H+0 HETATM 74 H UNK 0 1.533 -2.453 -1.799 0.00 0.00 H+0 HETATM 75 H UNK 0 0.104 -2.959 -3.317 0.00 0.00 H+0 HETATM 76 H UNK 0 0.471 -4.046 -0.125 0.00 0.00 H+0 HETATM 77 H UNK 0 0.656 -2.442 0.715 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.318 -3.034 2.202 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.770 -3.423 0.535 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.850 -4.060 3.246 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.440 -4.483 2.440 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.222 -2.891 3.376 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.825 -2.084 1.688 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.992 0.717 1.025 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.818 -0.135 3.310 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.236 0.634 3.410 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.042 3.089 2.667 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.199 5.213 2.667 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.698 5.289 2.728 0.00 0.00 H+0 HETATM 90 H UNK 0 -9.950 3.254 2.797 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.826 1.032 2.808 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.439 -0.187 -0.605 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.256 1.692 -0.545 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.304 -1.248 1.575 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.346 -2.118 0.344 0.00 0.00 H+0 HETATM 96 H UNK 0 -10.753 -1.263 -2.237 0.00 0.00 H+0 HETATM 97 H UNK 0 -11.943 -1.722 -0.901 0.00 0.00 H+0 HETATM 98 H UNK 0 -11.155 -2.997 -1.913 0.00 0.00 H+0 HETATM 99 H UNK 0 2.037 2.047 0.904 0.00 0.00 H+0 HETATM 100 H UNK 0 3.465 3.355 1.964 0.00 0.00 H+0 HETATM 101 H UNK 0 4.754 3.306 0.721 0.00 0.00 H+0 HETATM 102 H UNK 0 4.486 1.917 1.920 0.00 0.00 H+0 HETATM 103 H UNK 0 3.034 2.281 -1.807 0.00 0.00 H+0 HETATM 104 H UNK 0 3.554 3.748 -0.838 0.00 0.00 H+0 HETATM 105 H UNK 0 1.836 3.319 -0.984 0.00 0.00 H+0 HETATM 106 H UNK 0 8.402 0.652 -2.563 0.00 0.00 H+0 HETATM 107 H UNK 0 5.823 -0.118 -3.266 0.00 0.00 H+0 HETATM 108 H UNK 0 5.844 1.740 -3.478 0.00 0.00 H+0 HETATM 109 H UNK 0 7.015 0.705 -4.262 0.00 0.00 H+0 HETATM 110 H UNK 0 7.099 2.970 -2.447 0.00 0.00 H+0 HETATM 111 H UNK 0 6.778 2.395 -0.773 0.00 0.00 H+0 HETATM 112 H UNK 0 8.498 2.503 -1.363 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 1 3 55 56 CONECT 3 2 4 57 58 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 59 CONECT 7 6 8 49 60 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 61 CONECT 11 10 12 46 62 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 63 CONECT 15 14 16 20 64 CONECT 16 15 17 65 66 CONECT 17 16 18 19 67 CONECT 18 17 68 69 70 CONECT 19 17 71 72 73 CONECT 20 15 21 22 74 CONECT 21 20 75 CONECT 22 20 23 76 77 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 78 CONECT 26 25 27 28 79 CONECT 27 26 80 81 82 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 31 83 CONECT 31 30 32 39 84 CONECT 32 31 33 85 86 CONECT 33 32 34 38 CONECT 34 33 35 87 CONECT 35 34 36 88 CONECT 36 35 37 89 CONECT 37 36 38 90 CONECT 38 37 33 91 CONECT 39 31 40 41 92 CONECT 40 39 93 CONECT 41 39 42 94 95 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 96 97 98 CONECT 46 11 47 48 99 CONECT 47 46 100 101 102 CONECT 48 46 103 104 105 CONECT 49 7 50 51 106 CONECT 50 49 107 108 109 CONECT 51 49 110 111 112 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 2 CONECT 56 2 CONECT 57 3 CONECT 58 3 CONECT 59 6 CONECT 60 7 CONECT 61 10 CONECT 62 11 CONECT 63 14 CONECT 64 15 CONECT 65 16 CONECT 66 16 CONECT 67 17 CONECT 68 18 CONECT 69 18 CONECT 70 18 CONECT 71 19 CONECT 72 19 CONECT 73 19 CONECT 74 20 CONECT 75 21 CONECT 76 22 CONECT 77 22 CONECT 78 25 CONECT 79 26 CONECT 80 27 CONECT 81 27 CONECT 82 27 CONECT 83 30 CONECT 84 31 CONECT 85 32 CONECT 86 32 CONECT 87 34 CONECT 88 35 CONECT 89 36 CONECT 90 37 CONECT 91 38 CONECT 92 39 CONECT 93 40 CONECT 94 41 CONECT 95 41 CONECT 96 45 CONECT 97 45 CONECT 98 45 CONECT 99 46 CONECT 100 47 CONECT 101 47 CONECT 102 47 CONECT 103 48 CONECT 104 48 CONECT 105 48 CONECT 106 49 CONECT 107 50 CONECT 108 50 CONECT 109 50 CONECT 110 51 CONECT 111 51 CONECT 112 51 MASTER 0 0 0 0 0 0 0 0 112 0 224 0 END SMILES for NP0019460 (Ahpatinin A)[H]O[C@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([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])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0019460 (Ahpatinin A)InChI=1S/C37H61N5O9/c1-10-14-30(45)41-33(22(4)5)37(50)42-34(23(6)7)36(49)40-26(17-21(2)3)28(43)19-31(46)38-24(8)35(48)39-27(29(44)20-32(47)51-9)18-25-15-12-11-13-16-25/h11-13,15-16,21-24,26-29,33-34,43-44H,10,14,17-20H2,1-9H3,(H,38,46)(H,39,48)(H,40,49)(H,41,45)(H,42,50)/t24-,26-,27+,28+,29+,33+,34-/m0/s1 3D Structure for NP0019460 (Ahpatinin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C37H61N5O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 719.9210 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 719.44693 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl (3R,4R)-4-[(2S)-2-[(3R,4S)-4-[(2S)-2-[(2R)-2-butanamido-3-methylbutanamido]-3-methylbutanamido]-3-hydroxy-6-methylheptanamido]propanamido]-3-hydroxy-5-phenylpentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl (3R,4R)-4-[(2S)-2-[(3R,4S)-4-[(2S)-2-[(2R)-2-butanamido-3-methylbutanamido]-3-methylbutanamido]-3-hydroxy-6-methylheptanamido]propanamido]-3-hydroxy-5-phenylpentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(O)CC(=O)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H61N5O9/c1-10-14-30(45)41-33(22(4)5)37(50)42-34(23(6)7)36(49)40-26(17-21(2)3)28(43)19-31(46)38-24(8)35(48)39-27(29(44)20-32(47)51-9)18-25-15-12-11-13-16-25/h11-13,15-16,21-24,26-29,33-34,43-44H,10,14,17-20H2,1-9H3,(H,38,46)(H,39,48)(H,40,49)(H,41,45)(H,42,50) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KNTOMIYQFLFZLR-UHFFFAOYSA-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 | NPA021371 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444951 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139589303 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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