BioLiP

PDB

BioLiP

PDB CCD ID:

A1CRL

Number of entries in BioLiP:

Chemical formula:

C22 H30 Cl N5 O2

InChI:

InChI=1S/C22H30ClN5O2/c1-15-19-20(23)17(22(30)25-14-18(29)27-10-5-6-11-27)13-24-21(19)28(26-15)12-9-16-7-3-2-4-8-16/h13,16H,2-12,14H2,1H3,(H,25,30)

InChIKey:

YPXUGGHHTLGOHV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(CNC(=O)c1cnc2c(c1Cl)c(C)nn2CCC1CCCCC1)N1CCCC1
OpenEye OEToolkits 3.1.0.0	Cc1c2c(c(cnc2n(n1)CCC3CCCCC3)C(=O)NCC(=O)N4CCCC4)Cl
CACTVS 3.385	Cc1nn(CCC2CCCCC2)c3ncc(C(=O)NCC(=O)N4CCCC4)c(Cl)c13

Name:

4-chloro-1-(2-cyclohexylethyl)-3-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-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).