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- ChemComp-TQL: 4-[(E)-N-oxidanyl-C-pyridin-3-yl-carbonimidoyl]benzene-1,3-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: TQL
NameName: 4-[(E)-N-oxidanyl-C-pyridin-3-yl-carbonimidoyl]benzene-1,3-diol

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Chemical information

Composition
Formula: C12H10N2O3 / Number of atoms: 27 / Formula weight: 230.219 / Formal charge: 0
Others

5fnf

Type: non-polymer / PDB classification: HETAIN / Three letter code: TQL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FNF
History
Create componentNov 13, 2015
Initial releaseNov 23, 2016
External linksUniChem / ChemSpider / PubChem / 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 3.385ON=C(c1cccnc1)c2ccc(O)cc2O
OpenEye OEToolkits 1.7.6c1cc(cnc1)C(=NO)c2ccc(cc2O)O

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SMILES CANONICAL

CACTVS 3.385O\N=C(/c1cccnc1)c2ccc(O)cc2O
OpenEye OEToolkits 1.7.6c1cc(cnc1)/C(=N\O)/c2ccc(cc2O)O

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InChI

InChI 1.03InChI=1S/C12H10N2O3/c15-9-3-4-10(11(16)6-9)12(14-17)8-2-1-5-13-7-8/h1-7,15-17H/b14-12+

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InChIKey

InChI 1.03HZURBZXRYDMRDT-WYMLVPIESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.64-[(E)-N-oxidanyl-C-pyridin-3-yl-carbonimidoyl]benzene-1,3-diol

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PDB entries

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PDB-5fnf:
Dynamic Undocking and the Quasi-Bound State as tools for Drug Design

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