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- ChemComp-17D: 2-benzylbenzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 17D
NameName: 2-benzylbenzoic acid

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Chemical information

Composition
Formula: C14H12O2 / Number of atoms: 28 / Formula weight: 212.244 / Formal charge: 0
Others

3qs8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 17D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QS8
History
Create componentFeb 22, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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 12.01O=C(O)c1ccccc1Cc2ccccc2
CACTVS 3.370OC(=O)c1ccccc1Cc2ccccc2
OpenEye OEToolkits 1.7.0c1ccc(cc1)Cc2ccccc2C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1ccccc1Cc2ccccc2
OpenEye OEToolkits 1.7.0c1ccc(cc1)Cc2ccccc2C(=O)O

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InChI

InChI 1.03InChI=1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)

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InChIKey

InChI 1.03FESDHLLVLYZNFY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-benzylbenzoic acid
OpenEye OEToolkits 1.7.02-(phenylmethyl)benzoic acid

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PDB entries

Showing all 1 items

PDB-3qs8:
Anthranilate phosphoribosyltransferase (trpD) from Mycobacterium tuberculosis (complex with inhibitor ACS174)

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