SEQ2FUN

BioLiP

PDB CCD ID: 83X
Number of entries in BioLiP: 1
Chemical formula: C8 H8 O4
InChI: InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3
InChIKey: XLEYFDVVXLMULC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)c1c(O)cc(O)cc1O
OpenEye OEToolkits 2.0.6CC(=O)c1c(cc(cc1O)O)O
Name:1-[2,4,6-tris(oxidanyl)phenyl]ethanone
ChEMBL: CHEMBL452477
ZINC: ZINC000000157773
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).