BioLiP

PDB

BioLiP

PDB CCD ID:

8PT

Number of entries in BioLiP:

Chemical formula:

C22 H29 N7 O

InChI:

InChI=1S/C22H29N7O/c1-15-13-17(29-9-11-30-12-10-29)7-8-18(15)26-22-27-20-19(23-14-24-20)21(28-22)25-16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H3,23,24,25,26,27,28)

InChIKey:

OVJBNYKNHXJGSA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(ccc1Nc2nc3c(c(n2)NC4CCCCC4)[nH]cn3)N5CCOCC5
CACTVS 3.385	Cc1cc(ccc1Nc2nc(NC3CCCCC3)c4[nH]cnc4n2)N5CCOCC5

Name:

~{N}6-cyclohexyl-~{N}2-(2-methyl-4-morpholin-4-yl-phenyl)-7~{H}-purine-2,6-diamine

ChEMBL:

CHEMBL2047943

ZINC:

ZINC000068246140

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).