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BioLiP

PDB CCD ID: K7X
Number of entries in BioLiP: 1
Chemical formula: C19 H17 Br F3 N3 O2
InChI: InChI=1S/C19H17BrF3N3O2/c1-4-26(13-7-5-6-11(2)8-13)15(27)10-28-18-14(9-24)16(19(21,22)23)17(20)12(3)25-18/h5-8H,4,10H2,1-3H3
InChIKey: OFTSRQPYUSQTEG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(C(=O)COc1nc(C)c(Br)c(c1C#N)C(F)(F)F)c2cccc(C)c2
OpenEye OEToolkits 2.0.7CCN(c1cccc(c1)C)C(=O)COc2c(c(c(c(n2)C)Br)C(F)(F)F)C#N
Name:2-[5-bromanyl-3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]oxy-~{N}-ethyl-~{N}-(3-methylphenyl)ethanamide
ChEMBL: CHEMBL5188870
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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