AMY
概要
| 表記: | ANTIMYCIN |
| 組成式: | C27 H38 N2 O9 |
| 電荷: | 0 |
| 化学式量: | 534.599 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 | (2S,3S,6R,7R,8R)-3-({[3-(formylamino)-2-hydroxyphenyl]carbonyl}amino)-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl 3-methylbutanoate (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | [(2S,3S,6R,7R,8R)-3-[(3-formamido-2-hydroxy-phenyl)carbonylamino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] 3-methylbutanoate |
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=CNc1cccc(c1O)C(=O)NC2C(=O)OC(C(OC(=O)CC(C)C)C(C(=O)OC2C)CCCCC)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@H](C)OC1=O |
| SMILES | CACTVS | 3.341 | CCCCC[CH]1[CH](OC(=O)CC(C)C)[CH](C)OC(=O)[CH](NC(=O)c2cccc(NC=O)c2O)[CH](C)OC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCC[C@@H]1[C@H]([C@H](OC(=O)[C@H]([C@@H](OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)CC(C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C27H38N2O9/c1-6-7-8-10-19-24(38-21(31)13-15(2)3)17(5)37-27(35)22(16(4)36-26(19)34)29-25(33)18-11-9-12-20(23(18)32)28-14-30/h9,11-12,14-17,19,22,24,32H,6-8,10,13H2,1-5H3,(H,28,30)(H,29,33)/t16-,17+,19+,22-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | ZVYMCLIDNNTNCL-BJDKEMKCSA-N |
