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- ChemComp-311: (3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 311
NameName: (3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone

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Chemical information

Composition
Formula: C20H23FN2O / Number of atoms: 47 / Formula weight: 326.408 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 311 / Ideal coordinates details: Corina
History
Create componentApr 2, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / PubChem / SureChEMBL / 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 10.04O=C(c2nc(c1ccc(c(F)c1)C)ccc2)N3CCCC(C)(C3)C
CACTVS 3.341Cc1ccc(cc1F)c2cccc(n2)C(=O)N3CCCC(C)(C)C3
OpenEye OEToolkits 1.5.0Cc1ccc(cc1F)c2cccc(n2)C(=O)N3CCCC(C3)(C)C

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(cc1F)c2cccc(n2)C(=O)N3CCCC(C)(C)C3
OpenEye OEToolkits 1.5.0Cc1ccc(cc1F)c2cccc(n2)C(=O)N3CCCC(C3)(C)C

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InChI

InChI 1.03InChI=1S/C20H23FN2O/c1-14-8-9-15(12-16(14)21)17-6-4-7-18(22-17)19(24)23-11-5-10-20(2,3)13-23/h4,6-9,12H,5,10-11,13H2,1-3H3

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InChIKey

InChI 1.03SIDDLTBLAQYZIZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(3,3-dimethylpiperidin-1-yl)carbonyl]-6-(3-fluoro-4-methylphenyl)pyridine
OpenEye OEToolkits 1.5.0(3,3-dimethylpiperidin-1-yl)-[6-(3-fluoro-4-methyl-phenyl)pyridin-2-yl]methanone

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PDB entries

Showing all 1 items

PDB-3ch6:
Crystal Structure of 11beta-HSD1 Double Mutant (L262R, F278E) Complexed with (3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone

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