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BioLiP

PDB CCD ID: TMY
Number of entries in BioLiP: 2
Chemical formula: C21 H32 O6
InChI: InChI=1S/C21H32O6/c1-6-8-9-10-11-12-17(22)15-13-18(24-3)21(26-5)20(25-4)16(15)14-19(23)27-7-2/h13H,6-12,14H2,1-5H3
InChIKey: WCYMJQXRLIDSAQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OCC)Cc1c(OC)c(OC)c(OC)cc1C(=O)CCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCC(=O)c1cc(c(c(c1CC(=O)OCC)OC)OC)OC
CACTVS 3.370CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC
Name:ethyl (2,3,4-trimethoxy-6-octanoylphenyl)acetate
ChEMBL: CHEMBL5083439
ZINC: ZINC000098209456
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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