5JV
概要
表記: | 4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-4-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 | 4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-4-enoic acid |
OpenEye OEToolkits | 1.9.2 | 4-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]pent-4-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 | O=C(O)CC/C(N=C\c1c(cnc(c1O)C)COP(O)(O)=O)=C |
InChI | InChI | 1.03 | InChI=1S/C13H17N2O7P/c1-8(3-4-12(16)17)14-6-11-10(7-22-23(19,20)21)5-15-9(2)13(11)18/h5-6,18H,1,3-4,7H2,2H3,(H,16,17)(H2,19,20,21)/b14-6+ |
InChIKey | InChI | 1.03 | HRCALJQKZAULQS-MKMNVTDBSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)CCC(O)=O)c1O |
SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)CCC(O)=O)c1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(=C)CCC(=O)O)O |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(=C)CCC(=O)O)O |