SEQ2FUN

BioLiP

PDB CCD ID: 70V
Number of entries in BioLiP: 0
Chemical formula: C7 H10 O2
InChI: InChI=1S/C7H10O2/c1-5-6(8)3-2-4-7(5)9/h5H,2-4H2,1H3
InChIKey: VSGJHHIAMHUZKF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC1C(CCCC1=O)=O
CACTVS 3.385
OpenEye OEToolkits 2.0.5		CC1C(=O)CCCC1=O
Name:2-methylcyclohexane-1,3-dione
ChEMBL: CHEMBL191688
ZINC: ZINC000100001009
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).