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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: ZVV
Number of entries in BioLiP: 2
Chemical formula: C22 H23 F3 N4 O2 S
InChI: InChI=1S/C22H23F3N4O2S/c1-14-8-4-7-11-18(14)31-12-13-32-21-28-27-19(29(21)3)15(2)26-20(30)16-9-5-6-10-17(16)22(23,24)25/h4-11,15H,12-13H2,1-3H3,(H,26,30)/t15-/m0/s1
InChIKey: AERPCBWEQRGXHO-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccccc3C)n2C
OpenEye OEToolkits 1.9.2Cc1ccccc1OCCSc2nnc(n2C)C(C)NC(=O)c3ccccc3C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccccc1C(=O)NC(c3nnc(SCCOc2ccccc2C)n3C)C
OpenEye OEToolkits 1.9.2Cc1ccccc1OCCSc2nnc(n2C)[C@H](C)NC(=O)c3ccccc3C(F)(F)F
CACTVS 3.385C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccccc3C)n2C
Name:N-[1-(4-methyl-5-{[2-(2-methylphenoxy)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
ZINC: ZINC000095921162

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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