BioLiP

PDB

BioLiP

PDB CCD ID:

A1I3H

Number of entries in BioLiP:

Chemical formula:

C7 H10 O3

InChI:

InChI=1S/C7H10O3/c1-7(2)3-5(8)10-6(9)4-7/h3-4H2,1-2H3

InChIKey:

HIJQFTSZBHDYKW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CC(=O)OC(=O)C1)C
CACTVS 3.385	CC1(C)CC(=O)OC(=O)C1

Name:

4,4-dimethyloxane-2,6-dione

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).