BioLiP

PDB

BioLiP

PDB CCD ID:

A1CQQ

Number of entries in BioLiP:

Chemical formula:

C23 H26 Cl N5 O2

InChI:

InChI=1S/C23H26ClN5O2/c1-16-20-21(24)18(23(31)25-11-9-19(30)28-12-5-6-13-28)15-26-22(20)29(27-16)14-10-17-7-3-2-4-8-17/h2-4,7-8,15H,5-6,9-14H2,1H3,(H,25,31)

InChIKey:

KLXYQNZNMWAYQO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1c2c(c(cnc2n(n1)CCc3ccccc3)C(=O)NCCC(=O)N4CCCC4)Cl
CACTVS 3.385	Cc1nn(CCc2ccccc2)c3ncc(C(=O)NCCC(=O)N4CCCC4)c(Cl)c13
ACDLabs 14.52	O=C(CCNC(=O)c1cnc2c(c1Cl)c(C)nn2CCc1ccccc1)N1CCCC1

Name:

4-chloro-3-methyl-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1-(2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

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).