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- ChemComp-174: 4-CHLORO-BENZOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: 174
NameName: 4-chloro-benzoic acid

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Chemical information

Composition
Formula: C7H5ClO2 / Number of atoms: 15 / Formula weight: 156.566 / Formal charge: 0
Others

1t5d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 174 / Model coordinates PDB-ID: 1T5D
History
Create componentMay 7, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / KEGG_Ligand / Metabolights / 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 10.04O=C(O)c1ccc(Cl)cc1
CACTVS 3.341OC(=O)c1ccc(Cl)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1ccc(Cl)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

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InChIKey

InChI 1.03XRHGYUZYPHTUJZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-chlorobenzoic acid
OpenEye OEToolkits 1.5.04-chlorobenzoic acid

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PDB entries

Showing all 4 items

PDB-1t5d:
4-Chlorobenzoyl-CoA Ligase/Synthetase bound to 4-chlorobenzoate

PDB-3dlp:
4-Chlorobenzoyl-CoA Ligase/Synthetase, Mutant D402P, bound to 4CB

PDB-7hja:
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000156865

PDB-7tzw:
The crystal structure of WT CYP199A4 bound to 4-chlorobenzoic acid

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