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- ChemComp-TMY: ethyl (2,3,4-trimethoxy-6-octanoylphenyl)acetate -

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Basic information

EntryDatabase: PDB chemical components / ID: TMY
NameName: ethyl (2,3,4-trimethoxy-6-octanoylphenyl)acetate

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Chemical information

Composition
Formula: C21H32O6 / Number of atoms: 59 / Formula weight: 380.475 / Formal charge: 0
Others

3v3q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TMY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3V3Q
History
Create componentDec 28, 2011
Initial releaseSep 21, 2012
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(OCC)Cc1c(OC)c(OC)c(OC)cc1C(=O)CCCCCCC
CACTVS 3.370CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC
OpenEye OEToolkits 1.7.6CCCCCCCC(=O)c1cc(c(c(c1CC(=O)OCC)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.370CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC
OpenEye OEToolkits 1.7.6CCCCCCCC(=O)c1cc(c(c(c1CC(=O)OCC)OC)OC)OC

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03WCYMJQXRLIDSAQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl (2,3,4-trimethoxy-6-octanoylphenyl)acetate
OpenEye OEToolkits 1.7.6ethyl 2-(2,3,4-trimethoxy-6-octanoyl-phenyl)ethanoate

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PDB entries

Showing all 1 items

PDB-3v3q:
Crystal Structure of Human Nur77 Ligand-binding Domain in Complex with Ethyl 2-[2,3,4 trimethoxy-6(1-octanoyl)phenyl]acetate

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