Chemical Components in the PDB

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5PR : Summary

Code

5PR

One-letter code

X

Molecule name

5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylic acid

Synonyms

5-Pyridoxic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylic acid
OpenEye OEToolkits 1.7.0 5-hydroxy-4-(hydroxymethyl)-6-methyl-pyridine-3-carboxylic acid

Formula

C8 H9 N O4

Formal charge

0

Molecular weight

183.161 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cnc(c(O)c1CO)C
SMILES CACTVS 3.370 Cc1ncc(C(O)=O)c(CO)c1O
SMILES OpenEye OEToolkits 1.7.0 Cc1c(c(c(cn1)C(=O)O)CO)O
Canonical SMILES CACTVS 3.370 Cc1ncc(C(O)=O)c(CO)c1O
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c(c(c(cn1)C(=O)O)CO)O

IUPAC InChI

InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)

IUPAC InChI key

VJZTVPVXKYQRJZ-UHFFFAOYSA-N
5PR

wwPDB Information

Atom count

22 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-09

Last modified at

2011-08-05

Status

Released

Obsoleted

Not Assigned