BYB
概要
| 表記: | (2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid |
| 組成式: | C19 H18 F2 N6 O2 |
| 電荷: | 0 |
| 化学式量: | 400.382 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.6 | (2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C19H18F2N6O2/c20-10-5-11-15(26-27-16(11)22-6-10)18-23-7-12(21)17(25-18)24-14-9-3-1-8(2-4-9)13(14)19(28)29/h5-9,13-14H,1-4H2,(H,28,29)(H,22,26,27)(H,23,24,25)/t8-,9+,13-,14-/m0/s1 |
| InChIKey | InChI | 1.03 | YCNZDZZTLLGBPM-WAYYCVMKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc3nc(ncc3F)c4n[nH]c5ncc(F)cc45 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1C2CCC(CC2)[CH]1Nc3nc(ncc3F)c4n[nH]c5ncc(F)cc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1c(cnc2c1c(n[nH]2)c3ncc(c(n3)N[C@@H]4[C@H](C5CCC4CC5)C(=O)O)F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1c(cnc2c1c(n[nH]2)c3ncc(c(n3)NC4C5CCC(C4C(=O)O)CC5)F)F |
