BioLiP

PDB

BioLiP

PDB CCD ID:

J2L

Number of entries in BioLiP:

Chemical formula:

C18 H25 N7 O2 S

InChI:

InChI=1S/C18H25N7O2S/c1-12-13(2)25-17(19-12)15(28(4,26)27)11-14(21-25)7-8-16-20-18(22-23(16)3)24-9-5-6-10-24/h11H,5-10H2,1-4H3

InChIKey:

WXWZEOMYBKHZCL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(n2c(n1)c(cc(n2)CCc3nc(nn3C)N4CCCC4)S(=O)(=O)C)C
CACTVS 3.385	Cn1nc(nc1CCc2cc(c3nc(C)c(C)n3n2)[S](C)(=O)=O)N4CCCC4
ACDLabs 12.01	Cn1nc(nc1CCc1cc(c2nc(C)c(C)n2n1)S(C)(=O)=O)N1CCCC1

Name:

(4S)-8-(methanesulfonyl)-2,3-dimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}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).