BioLiP

PDB

BioLiP

PDB CCD ID:

WHI

Number of entries in BioLiP:

Chemical formula:

C12 H11 Cl N2 O S2

InChI:

InChI=1S/C12H11ClN2OS2/c13-9-3-1-8(2-4-9)6-18-7-10-5-11(16)15-12(17)14-10/h1-5H,6-7H2,(H2,14,15,16,17)

InChIKey:

CGTVYNNKSPPIRD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	S=C1NC(CSCc2ccc(Cl)cc2)=CC(=O)N1
OpenEye OEToolkits 2.0.7	c1cc(ccc1CSCC2=CC(=O)NC(=S)N2)Cl
CACTVS 3.385	Clc1ccc(CSCC2=CC(=O)NC(=S)N2)cc1

Name:

6-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-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).