BioLiP

PDB

BioLiP

PDB CCD ID:

A1LZB

Number of entries in BioLiP:

Chemical formula:

C24 H30 N4 O4 S

InChI:

InChI=1S/C24H30N4O4S/c1-26-14-20(19-5-3-4-6-22(19)32-16-18-7-8-18)23-21(24(26)29)15-27(25-23)13-17-9-11-28(12-10-17)33(2,30)31/h3-6,14-15,17-18H,7-13,16H2,1-2H3

InChIKey:

GKCQEDVRGDZCTD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C=C(c2c(cn(n2)CC3CCN(CC3)S(=O)(=O)C)C1=O)c4ccccc4OCC5CC5
CACTVS 3.385	CN1C=C(c2ccccc2OCC3CC3)c4nn(CC5CCN(CC5)[S](C)(=O)=O)cc4C1=O

Name:

7-[2-(cyclopropylmethoxy)phenyl]-5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazolo[4,3-c]pyridin-4-one

ChEMBL:

CHEMBL5589915

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).