BioLiP

PDB

BioLiP

PDB CCD ID:

M0P

Number of entries in BioLiP:

Chemical formula:

C13 H19 N5 O3 S

InChI:

InChI=1S/C13H19N5O3S/c1-16-10-9(11(19)17(2)13(16)20)14-12(15-10)22-8-5-18-3-6-21-7-4-18/h3-8H2,1-2H3,(H,14,15)

InChIKey:

ZLIJABXMFRYUIA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CCOCC3
OpenEye OEToolkits 2.0.7	CN1c2c([nH]c(n2)SCCN3CCOCC3)C(=O)N(C1=O)C
ACDLabs 12.01	C1COCCN1CCSc3nc2c(C(N(C(N2C)=O)C)=O)n3

Name:

1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-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).