CBA
Summary
| Name: | N-PYRIDOXYL-2,3-DIHYDROXYASPARTIC ACID-5-MONOPHOSPHATE |
| Formula: | C12 H17 N2 O11 P |
| Formal charge: | 0 |
| Formula weight: | 396.244 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R)-2,3-dihydroxy-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-aspartic acid |
| OpenEye OEToolkits | 1.5.0 | (2R,3R)-2,3-dihydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(O)C(O)(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CN[C@@](O)([C@@H](O)C(O)=O)C(O)=O)c1O |
| SMILES | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CN[C](O)([CH](O)C(O)=O)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@]([C@H](C(=O)O)O)(C(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C(C(=O)O)O)(C(=O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H17N2O11P/c1-5-8(15)7(6(2-13-5)4-25-26(22,23)24)3-14-12(21,11(19)20)9(16)10(17)18/h2,9,14-16,21H,3-4H2,1H3,(H,17,18)(H,19,20)(H2,22,23,24)/t9-,12+/m0/s1 |
| InChIKey | InChI | 1.03 | SMJZVFGOJYUMBO-JOYOIKCWSA-N |
