BioLiP

PDB

BioLiP

PDB CCD ID:

JNU

Number of entries in BioLiP:

Chemical formula:

C17 H20 F3 N7

InChI:

InChI=1S/C17H20F3N7/c1-11-15(17(18,19)20)21-14-8-6-12(23-27(11)14)5-7-13-22-16(24-25(13)2)26-9-3-4-10-26/h6,8H,3-5,7,9-10H2,1-2H3

InChIKey:

KVWITRNYMQYSIA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(nc2n1nc(cc2)CCc3nc(nn3C)N4CCCC4)C(F)(F)F
CACTVS 3.385	Cn1nc(nc1CCc2ccc3nc(c(C)n3n2)C(F)(F)F)N4CCCC4
ACDLabs 12.01	Cn1nc(nc1CCc1ccc2nc(c(C)n2n1)C(F)(F)F)N1CCCC1

Name:

(4R)-3-methyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-(trifluoromethyl)imidazo[1,2-b]pyridazine

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).