RRF
概要
| 表記: | (1R,2R)-1-[(1H-benzimidazole-5-carbonyl)amino]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid |
| 組成式: | C18 H15 N3 O4 |
| 電荷: | 0 |
| 化学式量: | 337.329 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 | (1R,2R)-1-[(1H-benzimidazole-5-carbonyl)amino]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{R})-1-(1~{H}-benzimidazol-5-ylcarbonylamino)-4-oxidanyl-2,3-dihydro-1~{H}-indene-2-carboxylic acid |
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(O)C1Cc2c(cccc2O)C1NC(=O)c1cc2nc[NH]c2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C18H15N3O4/c22-15-3-1-2-10-11(15)7-12(18(24)25)16(10)21-17(23)9-4-5-13-14(6-9)20-8-19-13/h1-6,8,12,16,22H,7H2,(H,19,20)(H,21,23)(H,24,25)/t12-,16+/m1/s1 |
| InChIKey | InChI | 1.06 | KTTMBKKRQWCTBJ-WBMJQRKESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc4[nH]cnc4c3 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc4[nH]cnc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3ccc4c(c3)nc[nH]4)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc4c(c3)nc[nH]4)C(=O)O |
