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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: LGJ
Number of entries in BioLiP: 1
Chemical formula: C26 H18 F4 N6 O4 S
InChI: InChI=1S/C26H18F4N6O4S/c1-41(39,40)21-8-3-2-7-17(21)14-9-10-19(18(27)12-14)31-24(37)20-13-22(26(28,29)30)35-36(20)16-6-4-5-15(11-16)23-32-25(38)34-33-23/h2-13H,1H3,(H,31,37)(H2,32,33,34,38)
InChIKey: YIHPFOJBRPDMES-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CS(=O)(=O)c1ccccc1c2ccc(c(c2)F)NC(=O)c3cc(nn3c4cccc(c4)C5=NNC(=O)N5)C(F)(F)F
CACTVS 3.352C[S](=O)(=O)c1ccccc1c2ccc(NC(=O)c3cc(nn3c4cccc(c4)C5=NNC(=O)N5)C(F)(F)F)c(F)c2
Name:N-(3-FLUORO-2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE
ChEMBL: CHEMBL591955
ZINC: ZINC000001551487

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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