BioLiP

PDB

BioLiP

PDB CCD ID:

A1IBK

Number of entries in BioLiP:

Chemical formula:

C6 H7 N5 S

InChI:

InChI=1S/C6H7N5S/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h1H3,(H4,7,8,9,10,11,12)

InChIKey:

VFPBXHBKDUKYRE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1[nH]c2C(=S)N=C(N)Nc2n1
OpenEye OEToolkits 2.0.7	Cc1[nH]c2c(n1)NC(=NC2=S)N

Name:

2-azanyl-8-methyl-3,7-dihydropurine-6-thione

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).