BioLiP

PDB

BioLiP

PDB CCD ID:

GQ6

Number of entries in BioLiP:

Chemical formula:

C13 H12 Cl N5

InChI:

InChI=1S/C13H12ClN5/c1-8-2-4-9(5-3-8)6-19-7-16-10-11(14)17-13(15)18-12(10)19/h2-5,7H,6H2,1H3,(H2,15,17,18)

InChIKey:

HKQJORIVDVAGIN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)Cn2cnc3c2nc(nc3Cl)N
CACTVS 3.385	Cc1ccc(Cn2cnc3c(Cl)nc(N)nc23)cc1

Name:

6-chloranyl-9-[(4-methylphenyl)methyl]purin-2-amine

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).