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BioLiP

PDB CCD ID: 9RH
Number of entries in BioLiP: 12
Chemical formula: C8 H7 F3 O2
InChI: InChI=1S/C8H7F3O2/c9-8(10,11)7(12,13)6-4-2-1-3-5-6/h1-5,12-13H
InChIKey: APDULARNYREANX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(O)(c1ccccc1)C(F)(F)F
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(C(F)(F)F)(O)O
Name:2,2,2-trifluoromethyl acetophenone hydrate
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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