BioLiP

PDB

BioLiP

PDB CCD ID:

7XR

Number of entries in BioLiP:

Chemical formula:

C27 H32 N8

InChI:

InChI=1S/C27H32N8/c1-33-15-17-34(18-16-33)22-13-11-21(12-14-22)29-26-28-19-24-25(32-26)35(23-9-5-6-10-23)27(31-24)30-20-7-3-2-4-8-20/h2-4,7-8,11-14,19,23H,5-6,9-10,15-18H2,1H3,(H,30,31)(H,28,29,32)

InChIKey:

QPOURHROVVCOHC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)n(c(n4)Nc5ccccc5)C6CCCC6
CACTVS 3.385	CN1CCN(CC1)c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C6CCCC6)c4n3)cc2

Name:

9-cyclopentyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine

ChEMBL:

CHEMBL2178352

ZINC:

ZINC000095580356

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).