BioLiP

PDB

BioLiP

PDB CCD ID:

A1CQ0

Number of entries in BioLiP:

Chemical formula:

C28 H28 Cl N5 O2

InChI:

InChI=1S/C28H28ClN5O2/c29-25-22(28(36)30-15-13-23(35)33-16-7-8-17-33)19-31-27-24(25)26(21-11-5-2-6-12-21)32-34(27)18-14-20-9-3-1-4-10-20/h1-6,9-12,19H,7-8,13-18H2,(H,30,36)

InChIKey:

DJVUDQJDGKLLLE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(CCNC(=O)c1cnc2c(c1Cl)c(nn2CCc1ccccc1)c1ccccc1)N1CCCC1
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)CCn2c3c(c(c(cn3)C(=O)NCCC(=O)N4CCCC4)Cl)c(n2)c5ccccc5
CACTVS 3.385	Clc1c(cnc2n(CCc3ccccc3)nc(c4ccccc4)c12)C(=O)NCCC(=O)N5CCCC5

Name:

4-chloro-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3-phenyl-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).