BioLiP

PDB

BioLiP

PDB CCD ID:

7XU

Number of entries in BioLiP:

Chemical formula:

C28 H34 N8

InChI:

InChI=1S/C28H34N8/c1-34-16-18-35(19-17-34)23-14-12-22(13-15-23)30-27-29-20-25-26(33-27)36(24-10-6-3-7-11-24)28(32-25)31-21-8-4-2-5-9-21/h2,4-5,8-9,12-15,20,24H,3,6-7,10-11,16-19H2,1H3,(H,31,32)(H,29,30,33)

InChIKey:

AHHAKQCKRCKTEH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)n(c(n4)Nc5ccccc5)C6CCCCC6
CACTVS 3.385	CN1CCN(CC1)c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C6CCCCC6)c4n3)cc2

Name:

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

ChEMBL:

CHEMBL2178353

ZINC:

ZINC000095573972

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).