PDB Chemical Component PFM

Ideal Model

Chemical Description

Name 1-AMINO-7-(2-METHYL-3-OXIDO-5-((PHOSPHONOXY)METHYL)-4-PYRIDOXAL-5-OXO-6-HEPTENATE
Synonyms PYRIDOXYLIDENE-PROPEN-1-YL-3-ALANINE-5-PHOSPHATE
Formula C14 H19 N2 O8 P
Formal charge 0
Molecular weight 374.283 g/mol
Component type NON-POLYMER

Chemical features

Atom count 44
Chiral atom count 1
Chiral atoms CA
Bond count 44
Aromatic bond count 6

Chemical Identifiers

Systematic name (ACDLabs) (2S,4Z,6E)-2-amino-5-hydroxy-7-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}hepta-4,6-dienoic acid
Systematic name (OpenEye OEToolkits) (2S,4Z,6E)-2-amino-5-hydroxy-7-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]hepta-4,6-dienoic acid

Chemical Descriptors

Stereo SMILES (CACTVS) Cc1ncc(CO[P](O)(O)=O)c(/C=C/C(O)=C/C[C@H](N)C(O)=O)c1O
SMILES (CACTVS) Cc1ncc(CO[P](O)(O)=O)c(C=CC(O)=CC[CH](N)C(O)=O)c1O
Stereo SMILES (OpenEye) Cc1c(c(c(cn1)COP(=O)(O)O)\C=C\C(=C\C[C@@H](C(=O)O)N)\O)O
InChI descriptor InChI=1/C14H19N2O8P/c1-8-13(18)11(9(6-16-8)7-24-25(21,22)23)4-2-10(17)3-5-12(15)14(19)20/h2-4,6,12,17-18H,5,7,15H2,1H3,(H,19,20)(H2,21,22,23)/b4-2+,10-3-/t12-/m0/s1/f/h19,21-22H
InChIKey descriptor FKVMVCAAQIJMAO-VKGUXICYDU

Status Information

Last modified 2008-10-14
Created 1999-07-08
Release status REL
Model PDB code 2OAT
Processing site EBI