SEQ2FUN

BioLiP

PDB CCD ID: NF0
Number of entries in BioLiP: 24
Chemical formula: C11 H14 O5
InChI: InChI=1S/C11H14O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,12-14H,2-4H2,1H3
InChIKey: XOPOEBVTQYAOSV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCOC(=O)c1cc(c(c(c1)O)O)O
CACTVS 3.385CCCCOC(=O)c1cc(O)c(O)c(O)c1
Name:butyl 3,4,5-tris(oxidanyl)benzoate;
butyl gallate
ChEMBL: CHEMBL494005
ZINC: ZINC000001665979
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).