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- ChemComp-QG6: (1~{S},2~{R})-2-[(4~{R})-4-methylheptoxy]carbonylcyclohexane-1-ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: QG6
NameName: (1~{S},2~{R})-2-[(4~{R})-4-methylheptoxy]carbonylcyclohexane-1-carboxylic acid
Synonyms: MINCH

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Chemical information

Composition
Formula: C16H28O4 / Number of atoms: 48 / Formula weight: 284.391 / Formal charge: 0
Others

8bff

Type: non-polymer / PDB classification: HETAIN / Three letter code: QG6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BFF
History
Create componentOct 28, 2022
Initial releaseMar 8, 2023
Modify formulaMay 15, 2023
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

CACTVS 3.385CCC[CH](C)CCCOC(=O)[CH]1CCCC[CH]1C(O)=O
OpenEye OEToolkits 2.0.7CCCC(C)CCCOC(=O)C1CCCCC1C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCC[C@@H](C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(O)=O
OpenEye OEToolkits 2.0.7CCC[C@@H](C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O

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InChI

InChI 1.06InChI=1S/C16H28O4/c1-3-7-12(2)8-6-11-20-16(19)14-10-5-4-9-13(14)15(17)18/h12-14H,3-11H2,1-2H3,(H,17,18)/t12-,13+,14-/m1/s1

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InChIKey

InChI 1.06LIIPZKBBDLBJSA-HZSPNIEDSA-N

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PDB entries

Showing all 1 items

PDB-8bff:
Human PPARgamma in complex with MINCH bound to the AF-2 sub-pocket

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