BioLiP

PDB

BioLiP

PDB CCD ID:

UKV

Number of entries in BioLiP:

Chemical formula:

C11 H9 N O2 S2

InChI:

InChI=1S/C11H9NO2S2/c1-14-8-4-2-3-7(5-8)6-9-10(13)12-11(15)16-9/h2-6H,1H3,(H,12,13,15)/b9-6-

InChIKey:

ZXBRDIMYFRPBGK-TWGQIWQCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cccc(c1)C=C2C(=O)NC(=S)S2
OpenEye OEToolkits 2.0.7	COc1cccc(c1)/C=C\2/C(=O)NC(=S)S2
ACDLabs 12.01	COc2cccc([C@H]=C1C(NC(S1)=S)=O)c2
CACTVS 3.385	COc1cccc(c1)/C=C/2SC(=S)NC/2=O
CACTVS 3.385	COc1cccc(c1)C=C2SC(=S)NC2=O

Name:

(5Z)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

ChEMBL:

CHEMBL402427

ZINC:

ZINC000016989176

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).