BioLiP

PDB

BioLiP

PDB CCD ID:

7GJ

Number of entries in BioLiP:

Chemical formula:

C21 H26 N6 O2

InChI:

InChI=1S/C21H26N6O2/c1-27(2)20(28)15-9-6-10-16(11-15)24-21-25-18-17(22-13-23-18)19(26-21)29-12-14-7-4-3-5-8-14/h6,9-11,13-14H,3-5,7-8,12H2,1-2H3,(H2,22,23,24,25,26)

InChIKey:

HZNQONMMEIJNNU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)C(=O)c1cccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)c1
OpenEye OEToolkits 2.0.6	CN(C)C(=O)c1cccc(c1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3

Name:

3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N},~{N}-dimethyl-benzamide

ZINC:

ZINC000584905386

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).