BioLiP

PDB

BioLiP

PDB CCD ID:

M3P

Number of entries in BioLiP:

Chemical formula:

C7 H8 O4

InChI:

InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b3-2+,6-4+

InChIKey:

HVZGWILTESYJSP-WJPDYIDTSA-N

SMILES:

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

Name:

(2E,4E)-2-hydroxy-6-oxohepta-2,4-dienoic 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).