PY4
Summary
| Name: | 2-[O-PHOSPHONOPYRIDOXYL]-AMINO- BUTYRIC ACID |
| Synonyms: | VITAMIN B6 COMPLEXED WITH 2-AMINO-BUTYRIC ACID |
| Formula: | C12 H19 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 334.262 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]butanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2R)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | CC[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H19N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h4,10,14-15H,3,5-6H2,1-2H3,(H,16,17)(H2,18,19,20)/t10-/m1/s1 |
| InChIKey | InChI | 1.03 | VRMPGTOTVVJQMU-SNVBAGLBSA-N |
