5JV
Summary
| Name: | 4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-4-enoic acid |
| Formula: | C13 H17 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 344.257 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| 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 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| 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 |
