BioLiP

PDB

BioLiP

PDB CCD ID:

FX4

Number of entries in BioLiP:

Chemical formula:

C15 H13 N O8 S

InChI:

InChI=1S/C15H13NO8S/c1-23-9-3-2-8(4-10(9)24-7-13(19)20)5-11-14(21)16(6-12(17)18)15(22)25-11/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20)/b11-5-

InChIKey:

DLKPSHJFPIKYCB-WZUFQYTHSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)CN1C(=O)C(\SC1=O)=C\c2ccc(OC)c(OCC(=O)O)c2
OpenEye OEToolkits 1.5.0	COc1ccc(cc1OCC(=O)O)C=C2C(=O)N(C(=O)S2)CC(=O)O
CACTVS 3.341	COc1ccc(cc1OCC(O)=O)C=C2SC(=O)N(CC(O)=O)C2=O
OpenEye OEToolkits 1.5.0	COc1ccc(cc1OCC(=O)O)\C=C/2\C(=O)N(C(=O)S2)CC(=O)O
CACTVS 3.341	COc1ccc(cc1OCC(O)=O)\C=C2/SC(=O)N(CC(O)=O)C2=O

Name:

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

ChEMBL:

CHEMBL396176

ZINC:

ZINC000028822569

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).