BioLiP

PDB

BioLiP

PDB CCD ID:

UR9

Number of entries in BioLiP:

Chemical formula:

C5 H6 O4

InChI:

InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+

InChIKey:

NKHAVTQWNUWKEO-NSCUHMNNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC(=O)C=CC(=O)O
OpenEye OEToolkits 2.0.7	COC(=O)/C=C/C(=O)O
CACTVS 3.385	COC(=O)\C=C\C(O)=O
CACTVS 3.385	COC(=O)C=CC(O)=O

Name:

Monomethyl fumarate;
(E)-4-methoxy-4-oxidanylidene-but-2-enoic acid

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).