PDB Chemical Component PDP

Ideal Model

Chemical Description

Name PYRIDOXAL-5'-DIPHOSPHATE
Formula C8 H11 N O9 P2
Formal charge 0
Molecular weight 327.122 g/mol
Component type NON-POLYMER

Chemical features

Atom count 31
Chiral atom count 1
Chiral atoms PA
Observed leaving atoms O4A
Bond count 31
Aromatic bond count 6

Chemical Identifiers

Systematic name (ACDLabs) (4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl trihydrogen diphosphate
Systematic name (OpenEye OEToolkits) (5-hydroxy-4-methanoyl-6-methyl-pyridin-3-yl)methyl phosphono hydrogen phosphate

Chemical Descriptors

Stereo SMILES (CACTVS) Cc1ncc(CO[P@@](O)(=O)O[P](O)(O)=O)c(C=O)c1O
SMILES (CACTVS) Cc1ncc(CO[P](O)(=O)O[P](O)(O)=O)c(C=O)c1O
Stereo SMILES (OpenEye) Cc1c(c(c(cn1)CO[P@](=O)(O)OP(=O)(O)O)C=O)O
InChI descriptor InChI=1/C8H11NO9P2/c1-5-8(11)7(3-10)6(2-9-5)4-17-20(15,16)18-19(12,13)14/h2-3,11H,4H2,1H3,(H,15,16)(H2,12,13,14)/f/h12-13,15H
InChIKey descriptor BLPOUZDLIYAHLN-OYTYBXLCCS

Status Information

Last modified 2008-10-14
Created 1999-07-08
Release status REL
Model PDB code 1ABB
Processing site EBI