BioLiP

PDB

BioLiP

PDB CCD ID:

M0S

Number of entries in BioLiP:

Chemical formula:

C13 H19 N5 O S2

InChI:

InChI=1S/C13H19N5OS2/c1-16-10-9(11(20)17(2)13(16)19)14-12(15-10)21-8-7-18-5-3-4-6-18/h3-8H2,1-2H3,(H,14,15)

InChIKey:

KLAIFKHPSDRWRR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c12C(N(C(=O)N(C)c1nc(n2)SCCN3CCCC3)C)=S
CACTVS 3.385	CN1C(=O)N(C)c2[nH]c(SCCN3CCCC3)nc2C1=S
OpenEye OEToolkits 2.0.7	CN1c2c(nc([nH]2)SCCN3CCCC3)C(=S)N(C1=O)C

Name:

1,3-dimethyl-8-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,9-tetrahydro-2H-purin-2-one

ChEMBL:

CHEMBL1494615

ZINC:

ZINC000100132706

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).