BioLiP

PDB

BioLiP

PDB CCD ID:

SHL

Number of entries in BioLiP:

Chemical formula:

C7 H6 O5

InChI:

InChI=1S/C7H6O5/c1-3-6(9)4(8)2-5(12-3)7(10)11/h2,9H,1H3,(H,10,11)

InChIKey:

ANRPPKUCFMTTIH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1C=C(OC(=C1O)C)C(=O)O
OpenEye OEToolkits 1.7.6	CC1=C(C(=O)C=C(O1)C(=O)O)O
CACTVS 3.370	CC1=C(O)C(=O)C=C(O1)C(O)=O

Name:

5-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid;
Comenic 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).