BioLiP

PDB

BioLiP

PDB CCD ID:

1IF

Number of entries in BioLiP:

Chemical formula:

C21 H14 F3 N3 O

InChI:

InChI=1S/C21H14F3N3O/c22-21(23,24)17-5-2-6-18(12-17)27-20(28)16-4-1-3-14(11-16)7-8-15-9-10-19(25)26-13-15/h1-6,9-13H,(H2,25,26)(H,27,28)

InChIKey:

MWTXIEKNSGTHCF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ccc(cn1)C#Cc2cccc(c2)C(=O)Nc3cccc(c3)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(=O)Nc2cccc(c2)C(F)(F)F)C#Cc3ccc(nc3)N
ACDLabs 12.01	Nc1ccc(C#Cc2cccc(c2)C(=O)Nc2cc(ccc2)C(F)(F)F)cn1

Name:

3-[(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).