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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: 4OE
Number of entries in BioLiP: 4
Chemical formula: C16 H9 F5 N2
InChI: InChI=1S/C16H9F5N2/c17-11-4-1-9(2-5-11)15-12(8-22-23-15)10-3-6-14(18)13(7-10)16(19,20)21/h1-8H,(H,22,23)
InChIKey: MQERCRUBCCKCNG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(c1c(ccc(c1)c2cnnc2c3ccc(F)cc3)F)(F)F
OpenEye OEToolkits 1.9.2c1cc(ccc1c2c(cn[nH]2)c3ccc(c(c3)C(F)(F)F)F)F
CACTVS 3.385Fc1ccc(cc1)c2[nH]ncc2c3ccc(F)c(c3)C(F)(F)F
Name:5-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazole
ZINC: ZINC000000027354

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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