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BioLiP

PDB CCD ID: SKB
Number of entries in BioLiP: 2
Chemical formula: C16 H11 F3 O
InChI: InChI=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+
InChIKey: PBGSCTPDAVCTBJ-MDZDMXLPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)/C=C/C(=O)c2cccc(c2)C(F)(F)F
CACTVS 3.385FC(F)(F)c1cccc(c1)C(=O)/C=C/c2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)C=CC(=O)c2cccc(c2)C(F)(F)F
CACTVS 3.385FC(F)(F)c1cccc(c1)C(=O)C=Cc2ccccc2
Name:(E)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one;
(~{E})-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
ChEMBL: CHEMBL4865301
ZINC: ZINC000004792647
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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