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- ChemComp-34Z: 3,4-dichlorobenzoate -

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Basic information

EntryDatabase: PDB chemical components / ID: 34Z
NameName: 3,4-dichlorobenzoate

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Chemical information

Composition
Formula: C7H4Cl2O2 / Number of atoms: 15 / Formula weight: 191.011 / Formal charge: 0
Others

2qvy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 34Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QVY
History
Create componentOct 29, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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 10.04Clc1ccc(C(=O)O)cc1Cl
CACTVS 3.341OC(=O)c1ccc(Cl)c(Cl)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)O)Cl)Cl

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1ccc(Cl)c(Cl)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)O)Cl)Cl

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InChI

InChI 1.03InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)

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InChIKey

InChI 1.03VPHHJAOJUJHJKD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043,4-dichlorobenzoic acid
OpenEye OEToolkits 1.5.03,4-dichlorobenzoic acid

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PDB entries

Showing all 3 items

PDB-2qvy:
4-Chlorobenzoyl-CoA Ligase/Synthetase, I303G mutation, bound to 3,4-Dichlorobenzoate

PDB-2qw0:
4-Chlorobenzoyl-CoA Ligase/Synthetase, I303A mutation, bound to 3,4 Dichlorobenzoate

PDB-5s8x:
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with starting material

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