MSC
概要
| 表記: | 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID 2-CHLORO-6-FLUORO-BENZYLAMIDE (2-HYDROXY-INDAN-1- YL)-AMIDE |
| 別名: | INHIBITOR MSL370 |
| 組成式: | C36 H36 Cl F N2 O7 |
| 電荷: | 0 |
| 化学式量: | 663.132 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 | (2R,3R,4R,5R)-2,5-bis(benzyloxy)-N-(2-chloro-6-fluorobenzyl)-3,4-dihydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2R,3R,4R,5R)-N-[(2-chloro-6-fluoro-phenyl)methyl]-3,4-dihydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(phenylmethoxy)hexanediamide |
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 | Fc1cccc(Cl)c1CNC(=O)C(OCc2ccccc2)C(O)C(O)C(OCc3ccccc3)C(=O)NC5c4ccccc4CC5O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H](OCc4ccccc4)C(=O)NCc5c(F)cccc5Cl |
| SMILES | CACTVS | 3.341 | O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](OCc3ccccc3)[CH](O)[CH](O)[CH](OCc4ccccc4)C(=O)NCc5c(F)cccc5Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CO[C@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)OCc4ccccc4)O)O)C(=O)NCc5c(cccc5Cl)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)COC(C(C(C(C(=O)NC2c3ccccc3CC2O)OCc4ccccc4)O)O)C(=O)NCc5c(cccc5Cl)F |
| InChI | InChI | 1.03 | InChI=1S/C36H36ClFN2O7/c37-27-16-9-17-28(38)26(27)19-39-35(44)33(46-20-22-10-3-1-4-11-22)31(42)32(43)34(47-21-23-12-5-2-6-13-23)36(45)40-30-25-15-8-7-14-24(25)18-29(30)41/h1-17,29-34,41-43H,18-21H2,(H,39,44)(H,40,45)/t29-,30+,31-,32-,33-,34-/m1/s1 |
| InChIKey | InChI | 1.03 | BVPTXJDSYPTXMO-VQEIZDKSSA-N |
