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- ChemComp-GWS: 2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: GWS
NameName: 2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide

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Chemical information

Composition
Formula: C13H18N2O / Number of atoms: 34 / Formula weight: 218.295 / Formal charge: 0
Others

5qif

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GWS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QIF
History
Create componentJun 1, 2018
Initial releaseJul 18, 2018
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 3.385O=C(CC1CCCCC1)Nc2cccnc2
OpenEye OEToolkits 2.0.6c1cc(cnc1)NC(=O)CC2CCCCC2

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SMILES CANONICAL

CACTVS 3.385O=C(CC1CCCCC1)Nc2cccnc2
OpenEye OEToolkits 2.0.6c1cc(cnc1)NC(=O)CC2CCCCC2

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InChI

InChI 1.03InChI=1S/C13H18N2O/c16-13(9-11-5-2-1-3-6-11)15-12-7-4-8-14-10-12/h4,7-8,10-11H,1-3,5-6,9H2,(H,15,16)

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InChIKey

InChI 1.03SIURWXONEBYXJD-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-cyclohexyl-~{N}-pyridin-3-yl-ethanamide

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PDB entries

Showing all 3 items

PDB-5qif:
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of HAO1 in complex with Z31792168

PDB-5r84:
PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z31792168

PDB-7qt5:
Room temperature In-situ SARS-CoV-2 MPRO with bound Z31792168

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