B5K
概要
| 表記: | 3-[(1~{R})-2-(~{tert}-butylamino)-1-[methanoyl-[[3,4,5-tris(fluoranyl)phenyl]methyl]amino]-2-oxidanylidene-ethyl]-6-chloranyl-1~{H}-indole-2-carboxylic acid |
| 組成式: | C23 H21 Cl F3 N3 O4 |
| 電荷: | 0 |
| 化学式量: | 495.879 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.6 | 3-[(1~{R})-2-(~{tert}-butylamino)-1-[methanoyl-[[3,4,5-tris(fluoranyl)phenyl]methyl]amino]-2-oxidanylidene-ethyl]-6-chloranyl-1~{H}-indole-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 |
| InChI | InChI | 1.03 | InChI=1S/C23H21ClF3N3O4/c1-23(2,3)29-21(32)20(30(10-31)9-11-6-14(25)18(27)15(26)7-11)17-13-5-4-12(24)8-16(13)28-19(17)22(33)34/h4-8,10,20,28H,9H2,1-3H3,(H,29,32)(H,33,34)/t20-/m1/s1 |
| InChIKey | InChI | 1.03 | FZINKXKQKUDBDP-HXUWFJFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)NC(=O)[C@H](N(Cc1cc(F)c(F)c(F)c1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)(C)NC(=O)[CH](N(Cc1cc(F)c(F)c(F)c1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)NC(=O)[C@@H](c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3cc(c(c(c3)F)F)F)C=O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)NC(=O)C(c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3cc(c(c(c3)F)F)F)C=O |
