BioLiP

PDB

BioLiP

PDB CCD ID:

4WD

Number of entries in BioLiP:

Chemical formula:

C13 H9 N O2 S2

InChI:

InChI=1S/C13H9NO2S2/c1-3-9-6-8(4-5-10(9)16-2)7-11-12(15)14-13(17)18-11/h1,4-7H,2H3,(H,14,15,17)/b11-7-

InChIKey:

RTWZVEFITSUGJS-XFFZJAGNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1C#C)C=C2C(=O)NC(=S)S2
CACTVS 3.385	COc1ccc(\C=C2/SC(=S)NC2=O)cc1C#C
CACTVS 3.385	COc1ccc(C=C2SC(=S)NC2=O)cc1C#C
OpenEye OEToolkits 2.0.7	COc1ccc(cc1C#C)/C=C\2/C(=O)NC(=S)S2

Name:

(5~{Z})-5-[(3-ethynyl-4-methoxy-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-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).