BioLiP

PDB

BioLiP

PDB CCD ID:

IUH

Number of entries in BioLiP:

Chemical formula:

C12 H11 Cl N6

InChI:

InChI=1S/C12H11ClN6/c1-14-10-9-11(18-12(13)17-10)19(7-16-9)6-8-2-4-15-5-3-8/h2-5,7H,6H2,1H3,(H,14,17,18)

InChIKey:

FMTDCAWHWSPRLD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccncc3
CACTVS 3.385	CNc1nc(Cl)nc2n(Cc3ccncc3)cnc12

Name:

2-chloranyl-~{N}-methyl-9-(pyridin-4-ylmethyl)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).