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- ChemComp-4PO: alpha-(4-pyridyl-1-oxide)-N-tert-butylnitrone -

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Basic information

EntryDatabase: PDB chemical components / ID: 4PO
NameName: alpha-(4-pyridyl-1-oxide)-N-tert-butylnitrone / Synonyms: 4-POBN

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Chemical information

Composition
Formula: C10H14N2O2 / Number of atoms: 28 / Formula weight: 194.23 / Formal charge: 0
Others

3l8w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4PO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L8W
History
Create componentJan 21, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / 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

CACTVS 3.352CC(C)(C)[N+]([O-])=Cc1cc[n+]([O-])cc1
OpenEye OEToolkits 1.7.0CC(C)(C)[N+](=Cc1cc[n+](cc1)[O-])[O-]

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SMILES CANONICAL

CACTVS 3.352CC(C)(C)[N+](/[O-])=C/c1cc[n+]([O-])cc1
OpenEye OEToolkits 1.7.0CC(C)(C)/[N+](=C/c1cc[n+](cc1)[O-])/[O-]

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InChI

InChI 1.03InChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3/b12-8-

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InChIKey

InChI 1.03RNRMWTCECDHNQU-WQLSENKSSA-N

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PDB entries

Showing all 1 items

PDB-3l8w:
Urate oxidase from aspergillus flavus complexed with xanthin

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