K53
概要
| 表記: | (5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-3-(2-hydroxyphenyl)-2 -oxo-1,3-oxazolidine-5-carboxamide |
| 別名: | (5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-3-(2-hydroxyp henyl)-2-oxooxazolidine-5-carboxamide |
| 組成式: | C31 H35 N3 O9 S |
| 電荷: | 0 |
| 化学式量: | 625.689 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (5S)-N-{(2S,3R)-4-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-(2-hydroxyphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide |
| OpenEye OEToolkits | 1.7.0 | (5S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenyl-butan-2-yl]-3-(2-hydroxyphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide |
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 | 12.01 | O=C(NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c3cc2OCOc2cc3)C5OC(=O)N(c4c(O)cccc4)C5 |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccccc3O)[S](=O)(=O)c4ccc5OCOc5c4 |
| SMILES | CACTVS | 3.370 | CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH]2CN(C(=O)O2)c3ccccc3O)[S](=O)(=O)c4ccc5OCOc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccccc3O)O)S(=O)(=O)c4ccc5c(c4)OCO5 |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C(=O)O2)c3ccccc3O)O)S(=O)(=O)c4ccc5c(c4)OCO5 |
| InChI | InChI | 1.03 | InChI=1S/C31H35N3O9S/c1-20(2)16-33(44(39,40)22-12-13-27-28(15-22)42-19-41-27)17-26(36)23(14-21-8-4-3-5-9-21)32-30(37)29-18-34(31(38)43-29)24-10-6-7-11-25(24)35/h3-13,15,20,23,26,29,35-36H,14,16-19H2,1-2H3,(H,32,37)/t23-,26+,29-/m0/s1 |
| InChIKey | InChI | 1.03 | ACRHTKSQCOUKAC-LBGGBARHSA-N |
