PN9
Summary
| Name: | (4Z)-4-({[(1E)-1-carboxy-3-(methylsulfanyl)propylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate |
| Synonyms: | PLP-Met adduct intermediate in zwitterionic form |
| Formula: | C13 H19 N2 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 378.338 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4Z)-4-({[(1E)-1-carboxy-3-(methylsulfanyl)propylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate |
| OpenEye OEToolkits | 2.0.7 | (4~{Z})-2-methyl-4-[(4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-ylidene)azaniumylmethylidene]-5-(phosphonooxymethyl)-1~{H}-pyridin-3-olate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(\CCSC)=[NH+]\C=C1/C([O-])=C(C)NC=C1COP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5-6,14,16H,3-4,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b10-6-,15-11+ |
| InChIKey | InChI | 1.03 | UNHRYMFMFMQCNK-JNVWRRHBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSCCC(=[NH+]\C=C1/C(=C(C)NC=C1CO[P](O)(O)=O)[O-])C(O)=O |
| SMILES | CACTVS | 3.385 | CSCCC(=[NH+]C=C1C(=C(C)NC=C1CO[P](O)(O)=O)[O-])C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C(/C(=C\[NH+]=C(/CCSC)\C(=O)O)/C(=CN1)COP(=O)(O)O)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=C(C(=C[NH+]=C(CCSC)C(=O)O)C(=CN1)COP(=O)(O)O)[O-] |
