BioLiP

PDB

BioLiP

PDB CCD ID:

G9A

Number of entries in BioLiP:

Chemical formula:

C5 H6 O4

InChI:

InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+

InChIKey:

XVOUMQNXTGKGMA-OWOJBTEDSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)\C=C\CC(=O)O
CACTVS 3.385	OC(=O)C/C=C/C(O)=O
OpenEye OEToolkits 1.7.6	C(C=CC(=O)O)C(=O)O
CACTVS 3.385	OC(=O)CC=CC(O)=O
OpenEye OEToolkits 1.7.6	C(/C=C/C(=O)O)C(=O)O

Name:

(2E)-pent-2-enedioic acid;
Glutaconic acid

ChEMBL:

CHEMBL557347

ZINC:

ZINC000000160274

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).