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- ChemComp-3MX: 1-(3,4,5-trihydroxyphenyl)decan-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 3MX
NameName: 1-(3,4,5-trihydroxyphenyl)decan-1-one

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Chemical information

Composition
Formula: C16H24O4 / Number of atoms: 44 / Formula weight: 280.359 / Formal charge: 0
Others

4whf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3MX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WHF
History
Create componentSep 25, 2014
Initial releaseSep 9, 2015
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(c1cc(O)c(O)c(O)c1)CCCCCCCCC
CACTVS 3.385CCCCCCCCCC(=O)c1cc(O)c(O)c(O)c1
OpenEye OEToolkits 1.9.2CCCCCCCCCC(=O)c1cc(c(c(c1)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCC(=O)c1cc(O)c(O)c(O)c1
OpenEye OEToolkits 1.9.2CCCCCCCCCC(=O)c1cc(c(c(c1)O)O)O

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InChI

InChI 1.03InChI=1S/C16H24O4/c1-2-3-4-5-6-7-8-9-13(17)12-10-14(18)16(20)15(19)11-12/h10-11,18-20H,2-9H2,1H3

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InChIKey

InChI 1.03HZQGIOUWWQWGCZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(3,4,5-trihydroxyphenyl)decan-1-one
OpenEye OEToolkits 1.9.21-[3,4,5-tris(oxidanyl)phenyl]decan-1-one

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PDB entries

Showing all 1 items

PDB-4whf:
Crystal Structure of TR3 LBD in complex with 1-(3,4,5-trihydroxyphenyl)decan-1-one

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