BioLiP

PDB

BioLiP

PDB CCD ID:

8EW

Number of entries in BioLiP:

Chemical formula:

C6 H8 O4

InChI:

InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)

InChIKey:

WKRBKYFIJPGYQC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=CC(=O)O)CC(=O)O
CACTVS 3.385	CC(CC(O)=O)=CC(O)=O
CACTVS 3.385	C\C(CC(O)=O)=C\C(O)=O

Name:

3-methylpent-2-enedioic 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).