BioLiP

PDB

BioLiP

PDB CCD ID:

EPR

Number of entries in BioLiP:

Chemical formula:

C15 H13 N O3 S2

InChI:

InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8?

InChIKey:

CHNUOJQWGUIOLD-KEBJEMEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(=Cc1ccccc1)C=C2C(=O)N(C(=S)S2)CC(=O)O
CACTVS 3.370	CC(=C\c1ccccc1)/C=C2/SC(=S)N(CC(O)=O)C2=O
OpenEye OEToolkits 1.7.6	C/C(=C\c1ccccc1)/C=C2C(=O)N(C(=S)S2)CC(=O)O
ACDLabs 12.01	S=C1S/C(C(=O)N1CC(=O)O)=C/C(=C/c2ccccc2)C
CACTVS 3.370	CC(=Cc1ccccc1)C=C2SC(=S)N(CC(O)=O)C2=O

Name:

{5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid;
Epalrestat

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).