BioLiP

PDB

BioLiP

PDB CCD ID:

YXP

Number of entries in BioLiP:

Chemical formula:

C13 H11 N O5 S

InChI:

InChI=1S/C13H11NO5S/c1-19-9-4-2-8(3-5-9)6-10-12(17)14(7-11(15)16)13(18)20-10/h2-6H,7H2,1H3,(H,15,16)/b10-6-

InChIKey:

VMHLNIJHJPIPKG-POHAHGRESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)C=C2C(=O)N(C(=O)S2)CC(=O)O
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)/C=C\2/C(=O)N(C(=O)S2)CC(=O)O
CACTVS 3.385	COc1ccc(cc1)C=C2SC(=O)N(CC(O)=O)C2=O
CACTVS 3.385	COc1ccc(cc1)/C=C/2SC(=O)N(CC(O)=O)C/2=O
ACDLabs 12.01	OC(=O)CN1C(=O)C(=C/c2ccc(OC)cc2)/SC1=O

Name:

{(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetic acid

ChEMBL:

CHEMBL2263549

ZINC:

ZINC000012564378

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).