SEQ2FUN

BioLiP

PDB CCD ID: E4L
Number of entries in BioLiP: 1
Chemical formula: C18 H26 O5
InChI: InChI=1S/C18H26O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h10,12,19,21H,3-9,11H2,1-2H3
InChIKey: UVVWQQKSNZLUQA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC
OpenEye OEToolkits 2.0.7CCCCCCCC(=O)c1c(cc(cc1O)O)CC(=O)OCC
Name:ethyl 2-[2-octanoyl-3,5-bis(oxidanyl)phenyl]ethanoate;
ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate
ChEMBL: CHEMBL1221517
ZINC: ZINC000043200202
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).