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- ChemComp-HQN: benzene-1,2,4-triol -

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Basic information

EntryDatabase: PDB chemical components / ID: HQN
NameName: benzene-1,2,4-triol

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Chemical information

Composition
Formula: C6H6O3 / Number of atoms: 15 / Formula weight: 126.11 / Formal charge: 0
Others

3o6j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HQN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3O6J
History
Create componentAug 5, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / KEGG_Ligand / Metabolights / NMRShiftDB / 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 12.01Oc1cc(O)c(O)cc1
CACTVS 3.370Oc1ccc(O)c(O)c1
OpenEye OEToolkits 1.7.0c1cc(c(cc1O)O)O

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SMILES CANONICAL

CACTVS 3.370Oc1ccc(O)c(O)c1
OpenEye OEToolkits 1.7.0c1cc(c(cc1O)O)O

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InChI

InChI 1.03InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H

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InChIKey

InChI 1.03GGNQRNBDZQJCCN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01benzene-1,2,4-triol
OpenEye OEToolkits 1.7.0benzene-1,2,4-triol

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PDB entries

Showing all 1 items

PDB-3o6j:
Crystal Structure of 4-Chlorocatechol Dioxygenase from Rhodococcus opacus 1CP in complex with hydroxyquinol

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