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- ChemComp-HMQ: 2-[(6R)-6-(dioxidanyl)-6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: HMQ
NameName: 2-[(6R)-6-(dioxidanyl)-6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl]ethanoic acid

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Chemical information

Composition
Formula: C8H8O6 / Number of atoms: 22 / Formula weight: 200.146 / Formal charge: 0
Others

3zds

Type: non-polymer / PDB classification: HETAIN / Three letter code: HMQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZDS
History
Create componentDec 4, 2012
Other modificationMay 22, 2013
Initial releaseJul 24, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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 12.01O=C(O)CC1=CC(=O)C=CC1(O)OO
CACTVS 3.385OO[C]1(O)C=CC(=O)C=C1CC(O)=O
OpenEye OEToolkits 1.9.2C1=CC(C(=CC1=O)CC(=O)O)(O)OO

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SMILES CANONICAL

CACTVS 3.385OO[C@]1(O)C=CC(=O)C=C1CC(O)=O
OpenEye OEToolkits 1.9.2C1=C[C@@](C(=CC1=O)CC(=O)O)(O)OO

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InChI

InChI 1.03InChI=1S/C8H8O6/c9-6-1-2-8(12,14-13)5(3-6)4-7(10)11/h1-3,12-13H,4H2,(H,10,11)/t8-/m1/s1

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InChIKey

InChI 1.03WRLJTDRVSAMRQB-MRVPVSSYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(6R)-6-hydroperoxy-6-hydroxy-3-oxocyclohexa-1,4-dien-1-yl]acetic acid
OpenEye OEToolkits 1.9.22-[(6R)-6-(dioxidanyl)-6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-3zds:
Structure of homogentisate 1,2-dioxygenase in complex with reaction intermediates of homogentisate with oxygen.

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