BioLiP

PDB

BioLiP

PDB CCD ID:

Y2H

Number of entries in BioLiP:

Chemical formula:

C26 H29 N7 O2

InChI:

InChI=1S/C26H29N7O2/c1-31-14-12-21(13-15-31)28-24(34)19-8-10-20(11-9-19)29-25-27-16-22-23(30-25)32(2)26(35)33(22)17-18-6-4-3-5-7-18/h3-11,16,21H,12-15,17H2,1-2H3,(H,28,34)(H,27,29,30)

InChIKey:

UGLOBKNDLOPVQW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCC(CC1)NC(=O)c2ccc(cc2)Nc3ncc4c(n3)N(C(=O)N4Cc5ccccc5)C
ACDLabs 12.01	CN1CCC(NC(=O)c2ccc(Nc3nc4N(C)C(=O)N(Cc5ccccc5)c4cn3)cc2)CC1
CACTVS 3.385	CN1CCC(CC1)NC(=O)c2ccc(Nc3ncc4N(Cc5ccccc5)C(=O)N(C)c4n3)cc2

Name:

4-[(7-benzyl-9-methyl-8-oxo-8,9-dihydro-7H-purin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide

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).