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- ChemComp-SK5: (E)-3-phenyl-1-(4-(trifluoromethyl)phenyl)prop-2-en-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: SK5
NameName: (E)-3-phenyl-1-(4-(trifluoromethyl)phenyl)prop-2-en-1-one
Synonyms: (~{E})-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

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Chemical information

Composition
Formula: C16H11F3O / Number of atoms: 31 / Formula weight: 276.253 / Formal charge: 0
Others

7b0z

Type: non-polymer / PDB classification: HETAIN / Three letter code: SK5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7B0Z
History
Create componentNov 23, 2020
Initial releaseNov 3, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 3.385FC(F)(F)c1ccc(cc1)C(=O)C=Cc2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)C=CC(=O)c2ccc(cc2)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1ccc(cc1)C(=O)\C=C\c2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)/C=C/C(=O)c2ccc(cc2)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C16H11F3O/c17-16(18,19)14-9-7-13(8-10-14)15(20)11-6-12-4-2-1-3-5-12/h1-11H/b11-6+

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InChIKey

InChI 1.03KXJRYNOBBVODML-IZZDOVSWSA-N

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PDB entries

Showing all 1 items

PDB-7b0z:
Crystal Structure of human monoamine oxidase B in complex with (E)-3-phenyl-1-(4-(trifluoromethyl)phenyl)prop-2-en-1-one

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