BioLiP

PDB

BioLiP

PDB CCD ID:

VB9

Number of entries in BioLiP:

Chemical formula:

C10 H13 N3 O S2

InChI:

InChI=1S/C10H13N3OS2/c1-12(2)4-5-13-9(14)8-7(3-6-16-8)11-10(13)15/h3,6H,4-5H2,1-2H3,(H,11,15)

InChIKey:

PIFSYBNBNGDCBU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)CCN1C(=S)Nc2ccsc2C1=O
ACDLabs 12.01	CN(C)CCN1C(=O)c2sccc2NC1=S
OpenEye OEToolkits 2.0.7	CN(C)CCN1C(=O)c2c(ccs2)NC1=S

Name:

3-[2-(dimethylamino)ethyl]-2-sulfanylidene-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one

ZINC:

ZINC000100090816

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).