QOF
概要
| 表記: | (1S,2S)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid |
| 組成式: | C20 H21 N3 O4 |
| 電荷: | 0 |
| 化学式量: | 367.398 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 | (1S,2S)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S})-1-[[6-(cyclopropylmethylamino)pyridin-3-yl]carbonylamino]-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)c1cnc(NCC2CC2)cc1 |
| InChI | InChI | 1.03 | InChI=1S/C20H21N3O4/c24-16-3-1-2-13-14(16)8-15(20(26)27)18(13)23-19(25)12-6-7-17(22-10-12)21-9-11-4-5-11/h1-3,6-7,10-11,15,18,24H,4-5,8-9H2,(H,21,22)(H,23,25)(H,26,27)/t15-,18+/m0/s1 |
| InChIKey | InChI | 1.03 | NMUBYVYZKDCGHF-MAUKXSAKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NCC4CC4)nc3 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NCC4CC4)nc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(nc3)NCC4CC4)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(nc3)NCC4CC4)C(=O)O |
