A1AJ3
概要
| 表記: | {(1S,2S)-1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclopentyl}methanol |
| 組成式: | C10 H17 N3 O S |
| 電荷: | 0 |
| 化学式量: | 227.326 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 | {(1S,2S)-1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclopentyl}methanol |
| OpenEye OEToolkits | 2.0.7 | [(1~{S},2~{S})-1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclopentyl]methanol |
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 | Cc1nc(NC2CCCC2(C)CO)sn1 |
| InChI | InChI | 1.06 | InChI=1S/C10H17N3OS/c1-7-11-9(15-13-7)12-8-4-3-5-10(8,2)6-14/h8,14H,3-6H2,1-2H3,(H,11,12,13)/t8-,10+/m0/s1 |
| InChIKey | InChI | 1.06 | OXBOFYWMHPKHNR-WCBMZHEXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nsc(N[C@H]2CCC[C@]2(C)CO)n1 |
| SMILES | CACTVS | 3.385 | Cc1nsc(N[CH]2CCC[C]2(C)CO)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1nc(sn1)N[C@H]2CCC[C@]2(C)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1nc(sn1)NC2CCCC2(C)CO |
