HOS
概要
| 表記: | Phomopsin A |
| 組成式: | C36 H45 Cl N6 O12 |
| 電荷: | 0 |
| 化学式量: | 789.228 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (2E)-2-{[(2E)-2-({[(2S)-1-{[(3R,4S,7S,10S,11S)-14-chloro-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-7-(1-methylethenyl)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]carbonyl}-2,5-dihydro-1H-pyrrol-2-yl]carbonyl}amino)-3-methylpent-2-enoyl]amino}but-2-enedioic acid |
| OpenEye OEToolkits | 1.5.0 | (E)-2-[[(E)-2-[[(2S)-1-[[(3R,4S,7S,10S,11S)-14-chloro-3-ethyl-11,15-dihydroxy-3-methyl-10-methylamino-6,9-dioxo-7-prop-1-en-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]carbonyl]-2,5-dihydropyrrol-2-yl]carbonylamino]-3-methyl-pent-2-enoyl]amino]but-2-enedioic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 10.04 | O=C(O)\C=C(/C(=O)O)NC(=O)/C(=C(/C)CC)NC(=O)C3C=CCN3C(=O)C1NC(=O)C(NC(=O)C(NC)C(O)c2cc(OC1(C)CC)c(O)c(Cl)c2)\C(=C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCC(/C)=C(/NC(=O)[C@@H]1C=CCN1C(=O)[C@H]2NC(=O)[C@@H](NC(=O)[C@@H](NC)[C@@H](O)c3cc(Cl)c(O)c(O[C@]2(C)CC)c3)C(C)=C)C(=O)N\C(=C\C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | CCC(C)=C(NC(=O)[CH]1C=CCN1C(=O)[CH]2NC(=O)[CH](NC(=O)[CH](NC)[CH](O)c3cc(Cl)c(O)c(O[C]2(C)CC)c3)C(C)=C)C(=O)NC(=CC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC/C(=C(\C(=O)N/C(=C/C(=O)O)/C(=O)O)/NC(=O)[C@@H]1C=CCN1C(=O)[C@@H]2[C@@](Oc3cc(cc(c3O)Cl)[C@@H]([C@@H](C(=O)N[C@H](C(=O)N2)C(=C)C)NC)O)(C)CC)/C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(=C(C(=O)NC(=CC(=O)O)C(=O)O)NC(=O)C1C=CCN1C(=O)C2C(Oc3cc(cc(c3O)Cl)C(C(C(=O)NC(C(=O)N2)C(=C)C)NC)O)(C)CC)C |
| InChI | InChI | 1.03 | InChI=1S/C36H45ClN6O12/c1-8-17(5)25(32(50)39-20(35(53)54)15-23(44)45)41-30(48)21-11-10-12-43(21)34(52)29-36(6,9-2)55-22-14-18(13-19(37)28(22)47)27(46)26(38-7)33(51)40-24(16(3)4)31(49)42-29/h10-11,13-15,21,24,26-27,29,38,46-47H,3,8-9,12H2,1-2,4-7H3,(H,39,50)(H,40,51)(H,41,48)(H,42,49)(H,44,45)(H,53,54)/b20-15+,25-17+/t21-,24-,26-,27-,29+,36+/m0/s1 |
| InChIKey | InChI | 1.03 | FAFRRYBYQKPKSY-AJSRVUJESA-N |
