4F3
概要
| 表記: | [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(4-FLUORO-1H-INDOL-3-YLMETHYL)-5-HYDROXY-IMIDAZOL-1-YL]-ACETIC ACID |
| 組成式: | C17 H19 F N4 O4 |
| 電荷: | 0 |
| 化学式量: | 362.356 Da |
| 分子種別: | L-PEPTIDE LINKING |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | {2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-[(4-fluoro-1H-indol-3-yl)methyl]-5-hydroxy-1H-imidazol-1-yl}acetic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[2-[(1R,2S)-1-amino-2-hydroxy-propyl]-4-[(4-fluoro-1H-indol-3-yl)methyl]-5-hydroxy-imidazol-1-yl]ethanoic 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 | 10.04 | O=C(O)Cn1c(O)c(nc1C(N)C(O)C)Cc3c2c(F)cccc2nc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](O)[C@H](N)c1nc(Cc2c[nH]c3cccc(F)c23)c(O)n1CC(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](O)[CH](N)c1nc(Cc2c[nH]c3cccc(F)c23)c(O)n1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]([C@@H](c1nc(c(n1CC(=O)O)O)Cc2c[nH]c3c2c(ccc3)F)N)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(c1nc(c(n1CC(=O)O)O)Cc2c[nH]c3c2c(ccc3)F)N)O |
| InChI | InChI | 1.03 | InChI=1S/C17H19FN4O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-4,6,8,15,20,23,26H,5,7,19H2,1H3,(H,24,25)/t8-,15-/m0/s1 |
| InChIKey | InChI | 1.03 | AYMRQIHECFEMIQ-AYVTZFPOSA-N |
