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- ChemComp-T94: 1-(3,4,5-trihydroxyphenyl)nonan-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: T94
NameName: 1-(3,4,5-trihydroxyphenyl)nonan-1-one

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Chemical information

Composition
Formula: C15H22O4 / Number of atoms: 41 / Formula weight: 266.333 / Formal charge: 0
Others

4jgv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T94 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JGV
History
Create componentMar 13, 2013
Initial releaseDec 18, 2013
External linksUniChem / ChemSpider / ChEMBL / CompTox / Nikkaji / PubChem / PubChem_TPharma / ZINC / 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)CCCCCCCC
CACTVS 3.370CCCCCCCCC(=O)c1cc(O)c(O)c(O)c1
OpenEye OEToolkits 1.7.6CCCCCCCCC(=O)c1cc(c(c(c1)O)O)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCC(=O)c1cc(O)c(O)c(O)c1
OpenEye OEToolkits 1.7.6CCCCCCCCC(=O)c1cc(c(c(c1)O)O)O

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InChI

InChI 1.03InChI=1S/C15H22O4/c1-2-3-4-5-6-7-8-12(16)11-9-13(17)15(19)14(18)10-11/h9-10,17-19H,2-8H2,1H3

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InChIKey

InChI 1.03NVFRHTFJDGAFQS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(3,4,5-trihydroxyphenyl)nonan-1-one
OpenEye OEToolkits 1.7.61-[3,4,5-tris(oxidanyl)phenyl]nonan-1-one

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PDB entries

Showing all 1 items

PDB-4jgv:
Crystal Structure of Human Nur77 Ligand-binding Domain in Complex with THPN

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