BioLiP

PDB

BioLiP

PDB CCD ID:

IY6

Number of entries in BioLiP:

Chemical formula:

C18 H22 F3 N7

InChI:

InChI=1S/C18H22F3N7/c1-11-12(2)28-16(22-11)10-13(18(19,20)21)14(24-28)6-7-15-23-17(25-26(15)3)27-8-4-5-9-27/h10H,4-9H2,1-3H3

InChIKey:

IFBCUVHYMWKUTJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(n2c(n1)cc(c(n2)CCc3nc(nn3C)N4CCCC4)C(F)(F)F)C
CACTVS 3.385	Cn1nc(nc1CCc2nn3c(C)c(C)nc3cc2C(F)(F)F)N4CCCC4
ACDLabs 12.01	Cn1nc(nc1CCc1nn2c(C)c(C)nc2cc1C(F)(F)F)N1CCCC1

Name:

(4S)-2,3-dimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-7-(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).