SEQ2FUN

BioLiP

PDB CCD ID: EGR
Number of entries in BioLiP: 4
Chemical formula: C9 H10 O5
InChI: InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
InChIKey: VFPFQHQNJCMNBZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCOC(=O)c1cc(O)c(O)c(O)c1
OpenEye OEToolkits 1.7.6CCOC(=O)c1cc(c(c(c1)O)O)O
ACDLabs 12.01O=C(OCC)c1cc(O)c(O)c(O)c1
Name:ethyl 3,4,5-trihydroxybenzoate;
ethyl gallate
ChEMBL: CHEMBL453196
ZINC: ZINC000000021790
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).