BioLiP

PDB

BioLiP

PDB CCD ID:

NU6

Number of entries in BioLiP:

Chemical formula:

C19 H22 N6 O2

InChI:

InChI=1S/C19H22N6O2/c20-16(26)13-7-4-8-14(9-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,20,26)(H2,21,22,23,24,25)

InChIKey:

XAOVCENYRWWHPR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)C(=O)N
CACTVS 3.385	NC(=O)c1cccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)c1

Name:

3-[[6-(cyclohexylmethoxy)-9~{H}-purin-2-yl]amino]benzamide

ChEMBL:

CHEMBL4742985

ZINC:

ZINC000584905644

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).