BioLiP

PDB

BioLiP

PDB CCD ID:

WDM

Number of entries in BioLiP:

Chemical formula:

C13 H17 N5 O3 S2

InChI:

InChI=1S/C13H17N5O3S2/c1-16-10-9(11(22)17(2)13(16)20)14-12(15-10)23-7-8(19)18-3-5-21-6-4-18/h3-7H2,1-2H3,(H,14,15)

InChIKey:

KRPVEFPMIUNCJW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1c2c([nH]c(n2)SCC(=O)N3CCOCC3)C(=S)N(C1=O)C
CACTVS 3.385	CN1C(=O)N(C)c2nc([nH]c2C1=S)SCC(=O)N3CCOCC3
ACDLabs 12.01	C(CSc2nc1N(C(=O)N(C)C(c1n2)=S)C)(N3CCOCC3)=O

Name:

1,3-dimethyl-8-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-6-sulfanylidene-1,3,6,7-tetrahydro-2H-purin-2-one

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).