BioLiP

PDB

BioLiP

PDB CCD ID:

IG6

Number of entries in BioLiP:

Chemical formula:

C20 H18 F3 N5

InChI:

InChI=1S/C20H18F3N5/c1-13-19(20(21,22)23)25-18-11-9-15(26-28(13)18)8-10-17-24-16(12-27(17)2)14-6-4-3-5-7-14/h3-7,9,11-12H,8,10H2,1-2H3

InChIKey:

KCTAYNOHWHMWOI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(nc1CCc2ccc3nc(c(C)n3n2)C(F)(F)F)c4ccccc4
ACDLabs 12.01	FC(F)(F)c1nc2ccc(nn2c1C)CCc1nc(cn1C)c1ccccc1
OpenEye OEToolkits 2.0.7	Cc1c(nc2n1nc(cc2)CCc3nc(cn3C)c4ccccc4)C(F)(F)F

Name:

(4S)-3-methyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-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).