BioLiP

PDB

BioLiP

PDB CCD ID:

A1LYJ

Number of entries in BioLiP:

Chemical formula:

C12 H12 N2 O3 S

InChI:

InChI=1S/C12H12N2O3S/c1-16-8-5-3-4-7(10(8)17-2)6-9-11(15)14-12(13)18-9/h3-6H,1-2H3,(H2,13,14,15)/b9-6+

InChIKey:

GUZXOEURHZVATE-RMKNXTFCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C\1/NC(=O)/C(=C\c2cccc(c2OC)OC)/S1
CACTVS 3.385	COc1cccc(C=C2SC(=N)NC2=O)c1OC
OpenEye OEToolkits 2.0.7	COc1cccc(c1OC)C=C2C(=O)NC(=N)S2
CACTVS 3.385	COc1cccc(/C=C2/SC(=N)NC2=O)c1OC

Name:

(5E)-2-azanylidene-5-[(2,3-dimethoxyphenyl)methylidene]-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).