BioLiP

PDB

BioLiP

PDB CCD ID:

K1O

Number of entries in BioLiP:

Chemical formula:

C14 H12 Cl N9

InChI:

InChI=1S/C14H12ClN9/c1-16-12-10-13(19-14(15)18-12)24(7-17-10)6-8-3-2-4-9(5-8)11-20-22-23-21-11/h2-5,7H,6H2,1H3,(H,16,18,19)(H,20,21,22,23)

InChIKey:

VMNFBTLKOSIOSF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)c4[nH]nnn4
CACTVS 3.385	CNc1nc(Cl)nc2n(Cc3cccc(c3)c4[nH]nnn4)cnc12

Name:

2-chloranyl-N-methyl-9-[[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]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).