BioLiP

PDB

BioLiP

PDB CCD ID:

A1IRC

Number of entries in BioLiP:

Chemical formula:

C26 H20 F3 N5 O2

InChI:

InChI=1S/C26H20F3N5O2/c1-3-24(35)33-22-11-9-19(14-21(22)26(27,28)29)32-25(36)18-7-6-16(2)17(13-18)8-10-20-15-30-23-5-4-12-31-34(20)23/h4-7,9,11-15H,3H2,1-2H3,(H,32,36)(H,33,35)

InChIKey:

FTNOFDRVSQZWOA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1ccc(cc1C(F)(F)F)NC(=O)c2ccc(c(c2)C#Cc3cnc4n3nccc4)C
CACTVS 3.385	CCC(=O)Nc1ccc(NC(=O)c2ccc(C)c(c2)C#Cc3cnc4cccnn34)cc1C(F)(F)F

Name:

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-~{N}-[4-(propanoylamino)-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).