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- ChemComp-9KL: (2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 9KL
NameName: (2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid / Synonyms: Dexketoprofen
Commentantiinflammatory*YM

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Chemical information

Composition
Formula: C16H14O3 / Number of atoms: 33 / Formula weight: 254.281 / Formal charge: 0
Others

5zwr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9KL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZWR
History
Create componentMay 21, 2018
Initial releaseMar 13, 2019
Modify synonymsDec 3, 2019
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / DrugBank / HMDB / PubChem / PubChem_TPharma / 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 12.01c1cc(C(C)C(=O)O)cc(c1)C(=O)c2ccccc2
CACTVS 3.385C[CH](C(O)=O)c1cccc(c1)C(=O)c2ccccc2
OpenEye OEToolkits 2.0.6CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](C(O)=O)c1cccc(c1)C(=O)c2ccccc2
OpenEye OEToolkits 2.0.6C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O

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InChI

InChI 1.03InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1

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InChIKey

InChI 1.03DKYWVDODHFEZIM-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid
OpenEye OEToolkits 2.0.6(2~{S})-2-[3-(phenylcarbonyl)phenyl]propanoic acid

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PDB entries

Showing all 4 items

PDB-5zwr:
Structural Basis for the Enantioselectivity of Est-Y29 toward (S)-ketoprofen

PDB-6ock:
Crystal Structure of Leporine Serum Albumin in Complex with Ketoprofen

PDB-6u4r:
Crystal structure of Equine Serum Albumin complex with ketoprofen

PDB-7jwn:
Crystal structure of Human Serum Albumin in complex with ketoprofen

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