FEV
概要
表記: | (2E)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-2-enoic acid |
組成式: | C13 H17 N2 O7 P |
電荷: | 0 |
化学式量: | 344.257 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 | (2E)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-2-enoic acid |
OpenEye OEToolkits | 2.0.6 | (~{E})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]pent-2-enoic 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 | OP(O)(=O)OCc1cnc(c(c1[C@H]=N\C(=C\CC)C(O)=O)O)C |
InChI | InChI | 1.03 | InChI=1S/C13H17N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h4-6,16H,3,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b11-4+,15-6+ |
InChIKey | InChI | 1.03 | GKBVRDDWDGNBFQ-VVUJNEFVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC/C=C(/N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
SMILES | CACTVS | 3.385 | CCC=C(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC/C=C(\C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CCC=C(C(=O)O)N=Cc1c(cnc(c1O)C)COP(=O)(O)O |