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

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Basic information

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

7b0v

Type: non-polymer / PDB classification: HETAIN / Three letter code: SKB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7B0V
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)c1cccc(c1)C(=O)C=Cc2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)C=CC(=O)c2cccc(c2)C(F)(F)F

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C16H11F3O/c17-16(18,19)14-8-4-7-13(11-14)15(20)10-9-12-5-2-1-3-6-12/h1-11H/b10-9+

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InChIKey

InChI 1.03PBGSCTPDAVCTBJ-MDZDMXLPSA-N

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PDB entries

Showing all 1 items

PDB-7b0v:
Crystal Structure of human monoamine oxidase B in complex with (E)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one

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