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- ChemComp-9PO: PYRIDINE-N-OXIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: 9PO
NameName: pyridine-N-oxide

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Chemical information

Composition
Formula: C5H5NO / Number of atoms: 12 / Formula weight: 95.099 / Formal charge: 0
Others

2yct

Type: NON-POLYMER / Three letter code: 9PO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YCT
History
Create componentMar 22, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / Metabolights / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / ZINC / 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 12.01[O-][n+]1ccccc1
CACTVS 3.370[O-][n+]1ccccc1
OpenEye OEToolkits 1.7.0c1cc[n+](cc1)[O-]

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SMILES CANONICAL

CACTVS 3.370[O-][n+]1ccccc1
OpenEye OEToolkits 1.7.0c1cc[n+](cc1)[O-]

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InChI

InChI 1.03InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H

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InChIKey

InChI 1.03ILVXOBCQQYKLDS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01pyridine 1-oxide
OpenEye OEToolkits 1.7.01-oxidanidylpyridin-1-ium

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PDB entries

Showing all 1 items

PDB-2yct:
Tyrosine phenol-lyase from Citrobacter freundii in complex with pyridine N-oxide and the quinonoid intermediate formed with L-alanine

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