PY6
Summary
| Name: | 2-[O-PHOSPHONOPYRIDOXYL]-AMINO-HEXANOIC ACID |
| Synonyms: | VITAMIN B6 COMPLEXED WITH 2-AMINO-HEXANOIC ACID |
| Formula: | C14 H23 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 362.315 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-norleucine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCC[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | CCCC[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCC[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCC(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | NHVFCSUYJRWFNW-LBPRGKRZSA-N |
