BioLiP

PDB

BioLiP

PDB CCD ID:

J9B

Number of entries in BioLiP:

Chemical formula:

C13 H11 Cl2 N5

InChI:

InChI=1S/C13H11Cl2N5/c1-16-11-10-12(19-13(15)18-11)20(7-17-10)6-8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H,16,18,19)

InChIKey:

HBDBUHLHHMNOIL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)Cl
CACTVS 3.385	CNc1nc(Cl)nc2n(Cc3cccc(Cl)c3)cnc12

Name:

2-chloranyl-9-[(3-chlorophenyl)methyl]-~{N}-methyl-purin-6-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).