BioLiP

PDB

BioLiP

PDB CCD ID:

84M

Number of entries in BioLiP:

Chemical formula:

C16 H13 N7 O S

InChI:

InChI=1S/C16H13N7OS/c24-15(10-4-5-10)18-11-9-23-12(17-11)6-7-14(21-23)25-16-20-19-13-3-1-2-8-22(13)16/h1-3,6-10H,4-5H2,(H,18,24)

InChIKey:

ALNWINGRKKGNMD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccn2c(c1)nnc2Sc3ccc4nc(cn4n3)NC(=O)C5CC5
CACTVS 3.385	O=C(Nc1cn2nc(Sc3nnc4ccccn34)ccc2n1)C5CC5
ACDLabs 12.01	c15n(c(nn1)Sc4ccc2n(cc(n2)NC(=O)C3CC3)n4)cccc5

Name:

N-{6-[([1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl}cyclopropanecarboxamide

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).