SEQ2FUN

BioLiP

PDB CCD ID: 9TF
Number of entries in BioLiP: 3
Chemical formula: C14 H8 O5
InChI: InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
InChIKey: BBNQQADTFFCFGB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)O)O)O
ACDLabs 12.01c2cc1C(c3c(c(cc(c3C(c1cc2)=O)O)O)O)=O
Name:Purpurin
ChEMBL: CHEMBL294264
ZINC: ZINC000003861633
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).