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BioLiP

PDB CCD ID: Y2Z
Number of entries in BioLiP: 1
Chemical formula: C19 H16 Cl F3 N4 O4
InChI: InChI=1S/C19H16ClF3N4O4/c1-9-5-15(30-8-16-25-26-18(29)27(16)2)12(7-13(9)20)11-6-10(17(24)28)3-4-14(11)31-19(21,22)23/h3-7H,8H2,1-2H3,(H2,24,28)(H,26,29)
InChIKey: ACIBSLCLVXIHRD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)NN=C1COc2cc(C)c(Cl)cc2c3cc(ccc3OC(F)(F)F)C(N)=O
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1Cl)c2cc(ccc2OC(F)(F)F)C(=O)N)OCC3=NNC(=O)N3C
ACDLabs 12.01NC(=O)c1cc(c2cc(Cl)c(C)cc2OCC2=NNC(=O)N2C)c(OC(F)(F)F)cc1
Name:(1P)-5'-chloro-4'-methyl-2'-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]-6-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide
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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