BioLiP

PDB

BioLiP

PDB CCD ID:

MEZ

Number of entries in BioLiP:

Chemical formula:

C5 H6 O4

InChI:

InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+

InChIKey:

HNEGQIOMVPPMNR-NSCUHMNNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=CC(=O)O)C(=O)O
ACDLabs 10.04	O=C(O)\C=C(\C(=O)O)C
CACTVS 3.341	CC(=C\C(O)=O)/C(O)=O
CACTVS 3.341	CC(=CC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0	C/C(=C\C(=O)O)/C(=O)O

Name:

(2E)-2-METHYLBUT-2-ENEDIOIC ACID;
MESACONIC ACID;
MESACONATE

ZINC:

ZINC000004501410

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).