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- ChemComp-45C: 4,5-dichlorobenzene-1,2-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: 45C
NameName: 4,5-dichlorobenzene-1,2-diol

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Chemical information

Composition
Formula: C6H4Cl2O2 / Number of atoms: 14 / Formula weight: 179.001 / Formal charge: 0
Others

3i51

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 45C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3I51
History
Create componentJul 9, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 11.02Clc1cc(O)c(O)cc1Cl
CACTVS 3.352Oc1cc(Cl)c(Cl)cc1O
OpenEye OEToolkits 1.7.0c1c(c(cc(c1Cl)Cl)O)O

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SMILES CANONICAL

CACTVS 3.352Oc1cc(Cl)c(Cl)cc1O
OpenEye OEToolkits 1.7.0c1c(c(cc(c1Cl)Cl)O)O

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InChI

InChI 1.03InChI=1S/C6H4Cl2O2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H

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InChIKey

InChI 1.03ACCHWUWBKYGKNM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.024,5-dichlorobenzene-1,2-diol
OpenEye OEToolkits 1.6.14,5-dichlorobenzene-1,2-diol

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PDB entries

Showing all 1 items

PDB-3i51:
Crystal structure determination of Catechol 1,2-Dioxygenase from Rhodococcus opacus 1CP in complex with 4,5-dichlorocatechol

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