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BioLiP

PDB CCD ID: 8EN
Number of entries in BioLiP: 3
Chemical formula: C24 H19 F3 N4 O2
InChI: InChI=1S/C24H19F3N4O2/c1-14-6-8-19(29-23(33)16-4-3-5-18(10-16)24(25,26)27)11-20(14)17-7-9-22-30-21(28-15(2)32)13-31(22)12-17/h3-13H,1-2H3,(H,28,32)(H,29,33)
InChIKey: MRTHXFZEQBERDI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1c2ccc3nc(cn3c2)NC(=O)C)NC(=O)c4cccc(c4)C(F)(F)F
CACTVS 3.385CC(=O)Nc1cn2cc(ccc2n1)c3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C
Name:~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide
ChEMBL: CHEMBL4216073
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)(download the PDF file).
  • 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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