BioLiP

PDB

BioLiP

PDB CCD ID:

A1IBL

Number of entries in BioLiP:

Chemical formula:

C8 H11 N5 S

InChI:

InChI=1S/C8H11N5S/c1-2-3-4-10-5-6(11-4)12-8(9)13-7(5)14/h2-3H2,1H3,(H4,9,10,11,12,13,14)

InChIKey:

KOEKGQWQJZRMPH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCc1[nH]c2c(n1)NC(=NC2=S)N
CACTVS 3.385	CCCc1[nH]c2C(=S)N=C(N)Nc2n1

Name:

2-azanyl-8-propyl-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).