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- ChemComp-INO: 2-HYDROXYISONICOTINIC ACID N-OXIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: INO
NameName: 2-hydroxyisonicotinic acid N-oxide

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Chemical information

Composition
Formula: C6H5NO4 / Number of atoms: 16 / Formula weight: 155.108 / Formal charge: 0
Others

3pcj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: INO / Model coordinates PDB-ID: 3PCJ
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / Nikkaji / 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 10.04O=C(O)c1cc[n+]([O-])c(O)c1
CACTVS 3.341OC(=O)c1cc[n+]([O-])c(O)c1
OpenEye OEToolkits 1.5.0c1c[n+](c(cc1C(=O)O)O)[O-]

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1cc[n+]([O-])c(O)c1
OpenEye OEToolkits 1.5.0c1c[n+](c(cc1C(=O)O)O)[O-]

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InChI

InChI 1.03InChI=1S/C6H5NO4/c8-5-3-4(6(9)10)1-2-7(5)11/h1-3,8H,(H,9,10)

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InChIKey

InChI 1.03OFOAWMIVKVXKCO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-hydroxypyridine-4-carboxylic acid 1-oxide
OpenEye OEToolkits 1.5.02-hydroxy-1-oxido-pyridin-1-ium-4-carboxylic acid

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PDB entries

Showing all 2 items

PDB-3pcj:
STRUCTURE OF PROTOCATECHUATE 3,4-DIOXYGENASE COMPLEXED WITH 2-HYDROXYISONICOTINIC ACID N-OXIDE

PDB-3pcl:
STRUCTURE OF PROTOCATECHUATE 3,4-DIOXYGENASE COMPLEXED WITH 2-HYDROXYISONICOTINIC ACID N-OXIDE AND CYANIDE

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