ODX
概要
表記: | 2-(3-chloro-5-{[(1S,2S)-2-hydroxycyclopentyl]amino}phenyl)-N-(4-methylpyridin-3-yl)acetamide |
組成式: | C19 H22 Cl N3 O2 |
電荷: | 0 |
化学式量: | 359.85 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 | 2-(3-chloro-5-{[(1S,2S)-2-hydroxycyclopentyl]amino}phenyl)-N-(4-methylpyridin-3-yl)acetamide |
OpenEye OEToolkits | 2.0.7 | 2-[3-chloranyl-5-[[(1~{S},2~{S})-2-oxidanylcyclopentyl]amino]phenyl]-~{N}-(4-methylpyridin-3-yl)ethanamide |
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(Nc1cnccc1C)Cc1cc(NC2CCCC2O)cc(Cl)c1 |
InChI | InChI | 1.06 | InChI=1S/C19H22ClN3O2/c1-12-5-6-21-11-17(12)23-19(25)9-13-7-14(20)10-15(8-13)22-16-3-2-4-18(16)24/h5-8,10-11,16,18,22,24H,2-4,9H2,1H3,(H,23,25)/t16-,18-/m0/s1 |
InChIKey | InChI | 1.06 | SXRYZSBUMPNSOT-WMZOPIPTSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccncc1NC(=O)Cc2cc(Cl)cc(N[C@H]3CCC[C@@H]3O)c2 |
SMILES | CACTVS | 3.385 | Cc1ccncc1NC(=O)Cc2cc(Cl)cc(N[CH]3CCC[CH]3O)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)N[C@H]3CCC[C@@H]3O |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)NC3CCCC3O |