C90
概要
| 表記: | N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide |
| 組成式: | C24 H27 N3 O5 |
| 電荷: | 0 |
| 化学式量: | 437.488 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxo-butan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide |
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(NO)C(NC(=O)c3ccc(C#Cc1ccc(cc1)CN2CCOCC2)cc3)C(O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO |
| SMILES | CACTVS | 3.341 | C[CH](O)[CH](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)O |
| InChI | InChI | 1.03 | InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1 |
| InChIKey | InChI | 1.03 | FQYBTYFKOHPWQT-VGSWGCGISA-N |
