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- ChemComp-A8I: 3-benzoylbenzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: A8I
NameName: 3-benzoylbenzoic acid
Synonyms: 3-(phenylcarbonyl)benzoic acid; benzophenone-3-carboxylic acid; 3-carboxybenzophenone

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Chemical information

Composition
Formula: C14H10O3 / Number of atoms: 27 / Formula weight: 226.227 / Formal charge: 0
Others

7qb6

Type: non-polymer / PDB classification: HETAIN / Three letter code: A8I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QB6
History
Create componentNov 25, 2021
Modify descriptorAug 22, 2022
Initial releaseOct 26, 2022
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 3.385OC(=O)c1cccc(c1)C(=O)c2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)c2cccc(c2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cccc(c1)C(=O)c2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)c2cccc(c2)C(=O)O

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InChI

InChI 1.06InChI=1S/C14H10O3/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h1-9H,(H,16,17)

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InChIKey

InChI 1.06AXJXRLHTQQONQR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7qb6:
Crystal Structure of Medicago truncatula Nodulin 13 (MtN13) in complex with 3-carboxybenzophenone

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