PDB Chemical Component NMA

Ideal Model

Chemical Description

Name N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-2-METHYLALANINE
Synonyms N-PYRIDOXYL-2-METHYLALANINE-5-PHOSPHATE
Formula C12 H19 N2 O7 P
Formal charge 0
Molecular weight 334.262 g/mol
Component type NON-POLYMER

Chemical features

Atom count 41
Chiral atom count 0
Bond count 41
Aromatic bond count 6

Chemical Identifiers

Systematic name (ACDLabs) N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-2-methyl-D-alanine
Systematic name (OpenEye OEToolkits) 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-2-methyl-propanoic acid

Chemical Descriptors

Stereo SMILES (CACTVS) Cc1ncc(CO[P](O)(O)=O)c(CNC(C)(C)C(O)=O)c1O
SMILES (CACTVS) Cc1ncc(CO[P](O)(O)=O)c(CNC(C)(C)C(O)=O)c1O
Stereo SMILES (OpenEye) Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)(C)C(=O)O)O
InChI descriptor InChI=1/C12H19N2O7P/c1-7-10(15)9(5-14-12(2,3)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,5-6H2,1-3H3,(H,16,17)(H2,18,19,20)/f/h16,18-19H
InChIKey descriptor NHGDGJKONAZETF-VOCMTRERCL

Status Information

Last modified 2008-10-14
Created 1999-11-17
Release status REL
Model PDB code 1D7V
Processing site RCSB