YCD
概要
| 表記: | (4~{R})-4-(fluoranylmethyl)-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid |
| 組成式: | C16 H18 F N2 O7 P |
| 電荷: | 0 |
| 化学式量: | 400.295 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 | 4-(fluoromethyl)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]benzoic acid |
| OpenEye OEToolkits | 2.0.7 | 4-(fluoranylmethyl)-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]benzoic 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 |
| SMILES | ACDLabs | 12.01 | Oc1c(CNc2cc(ccc2CF)C(=O)O)c(cnc1C)COP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H18FN2O7P/c1-9-15(20)13(12(6-18-9)8-26-27(23,24)25)7-19-14-4-10(16(21)22)2-3-11(14)5-17/h2-4,6,19-20H,5,7-8H2,1H3,(H,21,22)(H2,23,24,25) |
| InChIKey | InChI | 1.03 | MGRVCHMHEIIJND-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CNc2cc(ccc2CF)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CNc2cc(ccc2CF)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(ccc2CF)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(ccc2CF)C(=O)O)O |
