BioLiP

PDB

BioLiP

PDB CCD ID:

AW9

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)

InChIKey:

NKHAVTQWNUWKEO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COC(=O)C=CC(=O)O
CACTVS 3.385	COC(=O)\C=C/C(O)=O
ACDLabs 12.01	O=C(O)\C=C/C(OC)=O
CACTVS 3.385	COC(=O)C=CC(O)=O

Name:

(2Z)-4-methoxy-4-oxobut-2-enoic acid

ChEMBL:

CHEMBL4577612

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).