BioLiP

PDB

BioLiP

PDB CCD ID:

4Z0

Number of entries in BioLiP:

Chemical formula:

C9 H6 O5 S

InChI:

InChI=1S/C9H6O5S/c10-6(8(11)12)3-4-14-9(13)7-2-1-5-15-7/h1-5H,(H,11,12)/b4-3+

InChIKey:

UNYKTUMEIDYVEJ-ONEGZZNKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C(=O)C=COC(=O)c1sccc1
OpenEye OEToolkits 1.9.2	c1cc(sc1)C(=O)OC=CC(=O)C(=O)O
CACTVS 3.385	OC(=O)C(=O)\C=C\OC(=O)c1sccc1
ACDLabs 12.01	c1cc(C(=O)O[C@H]=[C@H]C(C(O)=O)=O)sc1

Name:

(3E)-2-oxo-4-[(thiophen-2-ylcarbonyl)oxy]but-3-enoic acid

ZINC:

ZINC000584905165

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).