SEQ2FUN

BioLiP

PDB CCD ID: BUO
Number of entries in BioLiP: 2
Chemical formula: C4 H6 O2
InChI: InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
InChIKey: QSJXEFYPDANLFS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)C(=O)C
Name:butane-2,3-dione
ChEMBL: CHEMBL365809
ZINC: ZINC000001532732
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).