BioLiP

PDB

BioLiP

PDB CCD ID:

A1JT6

Number of entries in BioLiP:

Chemical formula:

C21 H17 N9 O2 S

InChI:

InChI=1S/C21H17N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13H,1-2H3

InChIKey:

RYBLECYFLJXEJX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(cn1)c2ccc3ncc(n3c2)[S](=O)(=O)n4ncc5ncc(cc45)c6cnn(C)c6
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)c2ccc3ncc(n3c2)S(=O)(=O)n4c5cc(cnc5cn4)c6cnn(c6)C

Name:

Glumetinib;
6-(1-methylpyrazol-4-yl)-1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonyl-pyrazolo[4,3-b]pyridine

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).