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- ChemComp-Z82: 4-bromobenzoic acid -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: Z82
NameName: 4-bromobenzoic acid

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Chemical information

Composition
Formula: C7H5BrO2 / Number of atoms: 15 / Formula weight: 201.017 / Formal charge: 0
Others

3lbw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Z82 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LBW
History
Create componentJan 26, 2010
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

CACTVS 3.352OC(=O)c1ccc(Br)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1C(=O)O)Br

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SMILES CANONICAL

CACTVS 3.352OC(=O)c1ccc(Br)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1C(=O)O)Br

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InChI

InChI 1.03InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

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InChIKey

InChI 1.03TUXYZHVUPGXXQG-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.14-bromobenzoic acid

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PDB entries

Showing all 4 items

PDB-3lbw:
High resolution crystal structure of transmembrane domain of M2

PDB-3q3m:
Toluene 4 monooxygenase HD Complex with Inhibitor 4-Bromobenzoate

PDB-3t6i:
Endothiapepsin in complex with an azepin derivative

PDB-7hj2:
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000388063

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