PFM
Summary
| Name: | 1-AMINO-7-(2-METHYL-3-OXIDO-5-((PHOSPHONOXY)METHYL)-4-PYRIDOXAL-5-OXO-6-HEPTENATE |
| Synonyms: | PYRIDOXYLIDENE-PROPEN-1-YL-3-ALANINE-5-PHOSPHATE |
| Formula: | C14 H19 N2 O8 P |
| Formal charge: | 0 |
| Formula weight: | 374.283 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,4Z,6E)-2-amino-5-hydroxy-7-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}hepta-4,6-dienoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S,4Z,6E)-2-amino-5-hydroxy-7-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]hepta-4,6-dienoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(N)C/C=C(\O)/C=C/c1c(cnc(c1O)C)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(/C=C/C(O)=C/C[C@H](N)C(O)=O)c1O |
| SMILES | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(C=CC(O)=CC[CH](N)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)\C=C\C(=C\C[C@@H](C(=O)O)N)\O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C=CC(=CCC(C(=O)O)N)O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H19N2O8P/c1-8-13(18)11(9(6-16-8)7-24-25(21,22)23)4-2-10(17)3-5-12(15)14(19)20/h2-4,6,12,17-18H,5,7,15H2,1H3,(H,19,20)(H2,21,22,23)/b4-2+,10-3-/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | FKVMVCAAQIJMAO-UGEYCXAUSA-N |
