3JG
概要
| 表記: | (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide |
| 組成式: | C21 H27 N3 O4 |
| 電荷: | 0 |
| 化学式量: | 385.457 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 | (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide |
| OpenEye OEToolkits | 1.9.2 | (2S,4R)-1-(3,3-dimethylbutanoyl)-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-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(N1CC(O)CC1C(=O)NCc3ccc(c2ocnc2)cc3)CC(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C21H27N3O4/c1-21(2,3)9-19(26)24-12-16(25)8-17(24)20(27)23-10-14-4-6-15(7-5-14)18-11-22-13-28-18/h4-7,11,13,16-17,25H,8-10,12H2,1-3H3,(H,23,27)/t16-,17+/m1/s1 |
| InChIKey | InChI | 1.03 | AWAYHHGNFTVEIB-SJORKVTESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3ocnc3 |
| SMILES | CACTVS | 3.385 | CC(C)(C)CC(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3ocnc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)(C)CC(=O)N1C[C@@H](C[C@H]1C(=O)NCc2ccc(cc2)c3cnco3)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)(C)CC(=O)N1CC(CC1C(=O)NCc2ccc(cc2)c3cnco3)O |
