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- ChemComp-47T: (2R)-N-(trans-4-methylcyclohexyl)tetrahydrofuran-2-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 47T
NameName: (2R)-N-(trans-4-methylcyclohexyl)tetrahydrofuran-2-carboxamide

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Chemical information

Composition
Formula: C12H21NO2 / Number of atoms: 36 / Formula weight: 211.301 / Formal charge: 0
Others

4y5e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 47T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y5E
History
Create componentFeb 11, 2015
Initial releaseMar 2, 2016
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(NC1CCC(C)CC1)C2OCCC2
CACTVS 3.385C[CH]1CC[CH](CC1)NC(=O)[CH]2CCCO2
OpenEye OEToolkits 1.9.2CC1CCC(CC1)NC(=O)C2CCCO2

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CC[C@@H](CC1)NC(=O)[C@H]2CCCO2
OpenEye OEToolkits 1.9.2CC1CCC(CC1)NC(=O)[C@H]2CCCO2

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InChI

InChI 1.03InChI=1S/C12H21NO2/c1-9-4-6-10(7-5-9)13-12(14)11-3-2-8-15-11/h9-11H,2-8H2,1H3,(H,13,14)/t9-,10-,11-/m1/s1

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InChIKey

InChI 1.03CVLLQLWAZQCIEJ-GMTAPVOTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-N-(trans-4-methylcyclohexyl)tetrahydrofuran-2-carboxamide
OpenEye OEToolkits 1.9.2(2R)-N-(4-methylcyclohexyl)oxolane-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4y5e:
Endothiapepsin in complex with fragment 268

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