BioLiP

PDB

BioLiP

PDB CCD ID:

60B

Number of entries in BioLiP:

Chemical formula:

C20 H22 N8 O2 S

InChI:

InChI=1S/C20H22N8O2S/c1-12(2)28-13(3)24-16-10-22-19(8-17(16)28)25-18-6-7-21-20(26-18)14-9-23-27(11-14)31(29,30)15-4-5-15/h6-12,15H,4-5H2,1-3H3,(H,21,22,25,26)

InChIKey:

NOWVRPHFPYFSDG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)c4cnn(c4)[S](=O)(=O)C5CC5)cc12
OpenEye OEToolkits 2.0.4	Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)c4cnn(c4)S(=O)(=O)C5CC5

Name:

~{N}-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine

ChEMBL:

CHEMBL5281373

ZINC:

ZINC000222725730

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).