SEQ2FUN

BioLiP

PDB CCD ID: P2D
Number of entries in BioLiP: 6
Chemical formula: C5 H8 O2
InChI: InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
InChIKey: YRKCREAYFQTBPV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)CC(C)=O
OpenEye OEToolkits 1.7.6CC(=O)CC(=O)C
ACDLabs 12.01O=C(C)CC(=O)C
Name:pentane-2,4-dione
ChEMBL: CHEMBL191625
ZINC: ZINC000004720638
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).