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BioLiP

PDB CCD ID: 1IM
Number of entries in BioLiP: 2
Chemical formula: C22 H15 F3 N2 O
InChI: InChI=1S/C22H15F3N2O/c23-22(24,25)19-7-2-8-20(14-19)27-21(28)13-18-5-1-4-16(12-18)9-10-17-6-3-11-26-15-17/h1-8,11-12,14-15H,13H2,(H,27,28)
InChIKey: NGGVWQHQHPAORG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C#Cc2cccnc2)CC(=O)Nc3cccc(c3)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(ccc1)NC(=O)Cc1cccc(C#Cc2cccnc2)c1
CACTVS 3.385FC(F)(F)c1cccc(NC(=O)Cc2cccc(c2)C#Cc3cccnc3)c1
Name:2-{3-[(pyridin-3-yl)ethynyl]phenyl}-N-[3-(trifluoromethyl)phenyl]acetamide
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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