KAM
Summary
| Name: | N-[7-KETO-8-AMINOPELARGONIC ACID]-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE] |
| Synonyms: | N-PYRIDOXYL-7-KETO-8-AMINOPELARGONIC ACID-5'-MONOPHOSPHATE |
| Formula: | C17 H27 N2 O8 P |
| Formal charge: | 0 |
| Formula weight: | 418.379 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (8S)-8-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-7-oxononanoic acid |
| OpenEye OEToolkits | 1.5.0 | (8S)-8-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-7-oxo-nonanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CCCCCC(=O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(=O)CCCCCC(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(=O)CCCCCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](C)C(=O)CCCCCC(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)C(=O)CCCCCC(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H27N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | YXEXNGWPUWJMIT-NSHDSACASA-N |
