BioLiP

PDB

BioLiP

PDB CCD ID:

O1F

Number of entries in BioLiP:

Chemical formula:

C12 H11 N O4 S2

InChI:

InChI=1S/C12H11NO4S2/c1-16-8-5-7(14)9(17-2)3-6(8)4-10-11(15)13-12(18)19-10/h3-5,14H,1-2H3,(H,13,15,18)/b10-4-

InChIKey:

UFTHKGPBVJJXLR-WMZJFQQLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	COc1cc(c(cc1O)OC)C=C2C(=O)NC(=S)S2
OpenEye OEToolkits 3.1.0.0	COc1cc(c(cc1O)OC)/C=C\2/C(=O)NC(=S)S2
CACTVS 3.385	COc1cc(C=C2SC(=S)NC2=O)c(OC)cc1O
CACTVS 3.385	COc1cc(\C=C2/SC(=S)NC2=O)c(OC)cc1O

Name:

(5~{Z})-5-[(2,5-dimethoxy-4-oxidanyl-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).