BioLiP

PDB

BioLiP

PDB CCD ID:

WDJ

Number of entries in BioLiP:

Chemical formula:

C13 H19 N5 O4 S2

InChI:

InChI=1S/C13H19N5O4S2/c1-16-10-9(11(19)17(2)13(16)20)14-12(15-10)23-6-3-18-4-7-24(21,22)8-5-18/h3-8H2,1-2H3,(H,14,15)

InChIKey:

YPZHYYKYMSTZFD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CC[S](=O)(=O)CC3
ACDLabs 12.01	C3(N(C(c2nc(SCCN1CCS(CC1)(=O)=O)nc2N3C)=O)C)=O
OpenEye OEToolkits 2.0.7	CN1c2c([nH]c(n2)SCCN3CCS(=O)(=O)CC3)C(=O)N(C1=O)C

Name:

8-{[2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)ethyl]sulfanyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

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).