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- ChemComp-5VO: 6-oxidanylidene-6-phenyl-hexanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 5VO
NameName: 6-oxidanylidene-6-phenyl-hexanoic acid / Synonyms: 5-Benzoylpentanoic Acid

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Chemical information

Composition
Formula: C12H14O3 / Number of atoms: 29 / Formula weight: 206.238 / Formal charge: 0
Others

5f6r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5VO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F6R
History
Create componentDec 10, 2015
Initial releaseDec 23, 2015
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChemicalBook / CompTox / 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

CACTVS 3.385OC(=O)CCCCC(=O)c1ccccc1
OpenEye OEToolkits 2.0.4c1ccc(cc1)C(=O)CCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCCCC(=O)c1ccccc1
OpenEye OEToolkits 2.0.4c1ccc(cc1)C(=O)CCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C12H14O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,14,15)

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InChIKey

InChI 1.03AIEMSTCGCMIJTI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5f6r:
Co-crystal Structure of 3-hydroxydecanoyl-(acyl carrier protein) Dehydratase from Yersinia pestis with 5-Benzoylpentanoic Acid

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