BioLiP

PDB

BioLiP

PDB CCD ID:

A1CQR

Number of entries in BioLiP:

Chemical formula:

C20 H21 Cl N4 O

InChI:

InChI=1S/C20H21ClN4O/c21-16-8-10-22-20-19(16)17(14-18(26)24-11-4-5-12-24)23-25(20)13-9-15-6-2-1-3-7-15/h1-3,6-8,10H,4-5,9,11-14H2

InChIKey:

HYMYLYRXAULJCL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)CCn2c3c(c(ccn3)Cl)c(n2)CC(=O)N4CCCC4
CACTVS 3.385	Clc1ccnc2n(CCc3ccccc3)nc(CC(=O)N4CCCC4)c12
ACDLabs 14.52	Clc1ccnc2c1c(nn2CCc1ccccc1)CC(=O)N1CCCC1

Name:

2-[4-chloro-1-(2-phenylethyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-1-(pyrrolidin-1-yl)ethan-1-one

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).