SEQ2FUN

BioLiP

PDB CCD ID: TIY
Number of entries in BioLiP: 5
Chemical formula: C11 H8 O5
InChI: InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
InChIKey: WDGFFVCWBZVLCE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2c1c(O)c(O)c(O)cc1C=CC=C2O
OpenEye OEToolkits 1.7.6c1c2c(c(c(c1O)O)O)C(=O)C(=CC=C2)O
CACTVS 3.370OC1=CC=Cc2cc(O)c(O)c(O)c2C1=O
Name:2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one;
Purpurogallin
ChEMBL: CHEMBL66953
ZINC: ZINC000013132551
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).