SEQ2FUN

BioLiP

PDB CCD ID: DC1
Number of entries in BioLiP: 6
Chemical formula: C8 H12 O2
InChI: InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3
InChIKey: BADXJIPKFRBFOT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(CC(=O)CC(=O)C1)C
ACDLabs 10.04O=C1CC(=O)CC(C)(C)C1
CACTVS 3.341CC1(C)CC(=O)CC(=O)C1
Name:5,5-DIMETHYLCYCLOHEXANE-1,3-DIONE;
2,2 DIMETHYL,1,6 CYCLOHEXA DIONE;
DIMEDONE
ZINC: ZINC000100008249
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).