SEQ2FUN

BioLiP

PDB CCD ID: 9EQ
Number of entries in BioLiP: 1
Chemical formula: C8 H8 O3
InChI: InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3
InChIKey: YPTJKHVBDCRKNF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)c1c(cccc1O)O
CACTVS 3.385CC(=O)c1c(O)cccc1O
Name:1-[2,6-bis(oxidanyl)phenyl]ethanone
ChEMBL: CHEMBL454739
ZINC: ZINC000000157768
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).