BioLiP

PDB

BioLiP

PDB CCD ID:

UL1

Number of entries in BioLiP:

Chemical formula:

C12 H11 N O3 S2

InChI:

InChI=1S/C12H11NO3S2/c1-15-8-4-3-7(5-9(8)16-2)6-10-11(14)13-12(17)18-10/h3-6H,1-2H3,(H,13,14,17)/b10-6-

InChIKey:

XVAIHVYMCLRIOV-POHAHGRESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1OC)C=C2C(=O)NC(=S)S2
OpenEye OEToolkits 2.0.7	COc1ccc(cc1OC)/C=C\2/C(=O)NC(=S)S2
CACTVS 3.385	COc1ccc(cc1OC)\C=C\2SC(=S)NC\2=O
CACTVS 3.385	COc1ccc(cc1OC)C=C2SC(=S)NC2=O
ACDLabs 12.01	COc2ccc([C@H]=C1C(=O)NC(=S)S1)cc2OC

Name:

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

ChEMBL:

CHEMBL255130

ZINC:

ZINC000001236992

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).