QYU
概要
| 表記: | (1R,3S)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol |
| 組成式: | C15 H15 F N4 O |
| 電荷: | 0 |
| 化学式量: | 286.304 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 | (1R,3S)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol |
| OpenEye OEToolkits | 2.0.7 | (1~{R},3~{S})-3-[(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol |
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 | OC1CCC(C1)Nc1ncnc2[NH]c3cc(F)ccc3c12 |
| InChI | InChI | 1.03 | InChI=1S/C15H15FN4O/c16-8-1-4-11-12(5-8)20-15-13(11)14(17-7-18-15)19-9-2-3-10(21)6-9/h1,4-5,7,9-10,21H,2-3,6H2,(H2,17,18,19,20)/t9-,10+/m0/s1 |
| InChIKey | InChI | 1.03 | JNVGUGBOYHSUKL-VHSXEESVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1CC[C@@H](C1)Nc2ncnc3[nH]c4cc(F)ccc4c23 |
| SMILES | CACTVS | 3.385 | O[CH]1CC[CH](C1)Nc2ncnc3[nH]c4cc(F)ccc4c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N[C@H]4CC[C@H](C4)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)NC4CCC(C4)O |
