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- ChemComp-BEZ: BENZOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: BEZ
NameName: benzoic acid

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Chemical information

Composition
Formula: C7H6O2 / Number of atoms: 15 / Formula weight: 122.121 / Formal charge: 0
Others

1djr

BOX

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BEZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1DJR / Replaces: BOX
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify leaving atom flagDec 20, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / 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 12.01O=C(O)c1ccccc1
CACTVS 3.370OC(=O)c1ccccc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1ccccc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)O

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InChI

InChI 1.03InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

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InChIKey

InChI 1.03WPYMKLBDIGXBTP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01benzoic acid
OpenEye OEToolkits 1.7.6benzoic acid

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