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- ChemComp-9KF: ethyl (2S)-2-[3-(benzenecarbonyl)phenyl]propanoate -

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Basic information

EntryDatabase: PDB chemical components / ID: 9KF
NameName: ethyl (2S)-2-[3-(benzenecarbonyl)phenyl]propanoate

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Chemical information

Composition
Formula: C18H18O3 / Number of atoms: 39 / Formula weight: 282.334 / Formal charge: 0
Others

5zwq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9KF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZWQ
History
Create componentMay 21, 2018
Initial releaseMar 13, 2019
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / 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 12.01CCOC(=O)C(C)c1cccc(c1)C(=O)c2ccccc2
CACTVS 3.385CCOC(=O)[CH](C)c1cccc(c1)C(=O)c2ccccc2
OpenEye OEToolkits 2.0.6CCOC(=O)C(C)c1cccc(c1)C(=O)c2ccccc2

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C18H18O3/c1-3-21-18(20)13(2)15-10-7-11-16(12-15)17(19)14-8-5-4-6-9-14/h4-13H,3H2,1-2H3/t13-/m0/s1

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InChIKey

InChI 1.03CQSMNXCTDMLMLM-ZDUSSCGKSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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