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

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 5PR
NameName: 5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylic acid
Synonyms: 5-Pyridoxic acid

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Chemical information

Composition
Formula: C8H9NO4 / Number of atoms: 22 / Formula weight: 183.161 / Formal charge: 0
Others

3ali
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5PR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ALI
History
Create componentAug 9, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.370Cc1ncc(C(O)=O)c(CO)c1O
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)C(=O)O)CO)O

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InChI

InChI 1.03InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)

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InChIKey

InChI 1.03VJZTVPVXKYQRJZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylic acid
OpenEye OEToolkits 1.7.05-hydroxy-4-(hydroxymethyl)-6-methyl-pyridine-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4jy3:
Crystal structure of 2-methyl-3-hydroxypyridine-5-carboxylic acid oxygenase, 5-pyridoxic acid bound form

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