SEQ2FUN

BioLiP

PDB CCD ID: 65D
Number of entries in BioLiP: 1
Chemical formula: C15 H22 O5
InChI: InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
InChIKey: NRPKURNSADTHLJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
ACDLabs 12.01Oc1c(O)cc(C(OCCCCCCCC)=O)cc1O
CACTVS 3.385CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
Name:octyl 3,4,5-trihydroxybenzoate;
Octyl gallate
ChEMBL: CHEMBL277346
ZINC: ZINC000001632635
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).