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- ChemComp-2CL: (2,6-DICHLOROPHENYL)ACETIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: 2CL
NameName: (2,6-dichlorophenyl)acetic acid

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Chemical information

Composition
Formula: C8H6Cl2O2 / Number of atoms: 18 / Formula weight: 205.038 / Formal charge: 0
Others

2ipw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2CL / Model coordinates PDB-ID: 2IPW
History
Create componentOct 17, 2006
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 10.04Clc1cccc(Cl)c1CC(=O)O
CACTVS 3.341OC(=O)Cc1c(Cl)cccc1Cl
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)CC(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.341OC(=O)Cc1c(Cl)cccc1Cl
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)CC(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C8H6Cl2O2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)

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InChIKey

InChI 1.03SFAILOOQFZNOAU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2,6-dichlorophenyl)acetic acid
OpenEye OEToolkits 1.5.02-(2,6-dichlorophenyl)ethanoic acid

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PDB entries

Showing all 3 items

PDB-2ipw:
Crystal Structure of C298A W219Y Aldose Reductase complexed with Dichlorophenylacetic acid

PDB-2is7:
Crystal Structure of Aldose Reductase complexed with Dichlorophenylacetic acid

PDB-5ru0:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388514

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