MZ4
概要
| 表記: | N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(3-METHOXYPHENYL)SULFONYL](2-THIENYLMETHYL)AMINO}PROPYL]-3,4-DIHYDROXYBENZAMIDE |
| 組成式: | C29 H30 N2 O7 S2 |
| 電荷: | 0 |
| 化学式量: | 582.688 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 | N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(3-methoxyphenyl)sulfonyl](thiophen-2-ylmethyl)amino}propyl]-3,4-dihydroxybenzamide |
| OpenEye OEToolkits | 1.5.0 | 3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenyl-butan-2-yl]benzamide |
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=S(=O)(N(Cc1sccc1)CC(O)C(NC(=O)c2ccc(O)c(O)c2)Cc3ccccc3)c4cccc(OC)c4 |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cccc(c1)[S](=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3ccc(O)c(O)c3)Cc4sccc4 |
| SMILES | CACTVS | 3.341 | COc1cccc(c1)[S](=O)(=O)N(C[CH](O)[CH](Cc2ccccc2)NC(=O)c3ccc(O)c(O)c3)Cc4sccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1cccc(c1)S(=O)(=O)[N@@](Cc2cccs2)C[C@H]([C@H](Cc3ccccc3)NC(=O)c4ccc(c(c4)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | COc1cccc(c1)S(=O)(=O)N(Cc2cccs2)CC(C(Cc3ccccc3)NC(=O)c4ccc(c(c4)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C29H30N2O7S2/c1-38-22-9-5-11-24(17-22)40(36,37)31(18-23-10-6-14-39-23)19-28(34)25(15-20-7-3-2-4-8-20)30-29(35)21-12-13-26(32)27(33)16-21/h2-14,16-17,25,28,32-34H,15,18-19H2,1H3,(H,30,35)/t25-,28+/m0/s1 |
| InChIKey | InChI | 1.03 | VEWOLYUNGFMYJI-LBNVMWSVSA-N |
