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- ChemComp-479: 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 479
NameName: 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide

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Chemical information

Composition
Formula: C15H16N2O2S / Number of atoms: 36 / Formula weight: 288.365 / Formal charge: 0
Others

4y47

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 479 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y47
History
Create componentFeb 11, 2015
Initial releaseFeb 17, 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(c1sccc1)CCC(=O)NC(c2cccnc2)C
CACTVS 3.385C[CH](NC(=O)CCC(=O)c1sccc1)c2cccnc2
OpenEye OEToolkits 1.9.2CC(c1cccnc1)NC(=O)CCC(=O)c2cccs2

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC(=O)CCC(=O)c1sccc1)c2cccnc2
OpenEye OEToolkits 1.9.2C[C@@H](c1cccnc1)NC(=O)CCC(=O)c2cccs2

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InChI

InChI 1.03InChI=1S/C15H16N2O2S/c1-11(12-4-2-8-16-10-12)17-15(19)7-6-13(18)14-5-3-9-20-14/h2-5,8-11H,6-7H2,1H3,(H,17,19)/t11-/m0/s1

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InChIKey

InChI 1.03VFHVMIRVNCDBFW-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.014-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide
OpenEye OEToolkits 1.9.24-oxidanylidene-N-[(1S)-1-pyridin-3-ylethyl]-4-thiophen-2-yl-butanamide

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PDB entries

Showing all 4 items

PDB-4y47:
Endothiapepsin in complex with fragment 162

PDB-5rpj:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen B12a

PDB-6ze4:
FAD-dependent oxidoreductase from Chaetomium thermophilum in complex with fragment 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide

PDB-6zfk:
Trypsin inhibitor in complex with bovine trypsin

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