V1D
概要
| 表記: | N-[(1S)-1-[4-(2-fluorophenyl)-1H-imidazol-2-yl]-7,7-dihydroxy-7-(1,2-oxazol-3-yl)heptyl]-1-methylazetidine-3-carboxamide |
| 組成式: | C24 H30 F N5 O4 |
| 電荷: | 0 |
| 化学式量: | 471.525 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 | N-[(1S)-1-[4-(2-fluorophenyl)-1H-imidazol-2-yl]-7,7-dihydroxy-7-(1,2-oxazol-3-yl)heptyl]-1-methylazetidine-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S})-1-[4-(2-fluorophenyl)-1~{H}-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7,7-bis(oxidanyl)heptyl]-1-methyl-azetidine-3-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 | Fc1ccccc1c2cnc(n2)C(NC(C3CN(C)C3)=O)CCCCCC(c4ccon4)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C24H30FN5O4/c1-30-14-16(15-30)23(31)28-19(9-3-2-6-11-24(32,33)21-10-12-34-29-21)22-26-13-20(27-22)17-7-4-5-8-18(17)25/h4-5,7-8,10,12-13,16,19,32-33H,2-3,6,9,11,14-15H2,1H3,(H,26,27)(H,28,31)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | KTQGXHKWGKIKPU-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CC(C1)C(=O)N[C@@H](CCCCCC(O)(O)c2ccon2)c3[nH]cc(n3)c4ccccc4F |
| SMILES | CACTVS | 3.385 | CN1CC(C1)C(=O)N[CH](CCCCCC(O)(O)c2ccon2)c3[nH]cc(n3)c4ccccc4F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CC(C1)C(=O)N[C@@H](CCCCCC(c2ccon2)(O)O)c3[nH]cc(n3)c4ccccc4F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CC(C1)C(=O)NC(CCCCCC(c2ccon2)(O)O)c3[nH]cc(n3)c4ccccc4F |
