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- ChemComp-Q9D: benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate -

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Basic information

EntryDatabase: PDB chemical components / ID: Q9D
NameName: benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate

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Chemical information

Composition
Formula: C18H18N2O5 / Number of atoms: 43 / Formula weight: 342.346 / Formal charge: 0
Others

6ukd

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q9D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UKD
History
Create componentOct 7, 2019
Initial releaseSep 9, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01c1c(cc(cc1)CC(C(C)=O)NC(=O)OCc2ccccc2)[N+](=O)[O-]
CACTVS 3.385CC(=O)[CH](Cc1cccc(c1)[N+]([O-])=O)NC(=O)OCc2ccccc2
OpenEye OEToolkits 2.0.7CC(=O)C(Cc1cccc(c1)[N+](=O)[O-])NC(=O)OCc2ccccc2

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SMILES CANONICAL

CACTVS 3.385CC(=O)[C@H](Cc1cccc(c1)[N+]([O-])=O)NC(=O)OCc2ccccc2
OpenEye OEToolkits 2.0.7CC(=O)[C@H](Cc1cccc(c1)[N+](=O)[O-])NC(=O)OCc2ccccc2

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InChI

InChI 1.03InChI=1S/C18H18N2O5/c1-13(21)17(11-15-8-5-9-16(10-15)20(23)24)19-18(22)25-12-14-6-3-2-4-7-14/h2-10,17H,11-12H2,1H3,(H,19,22)/t17-/m0/s1

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InChIKey

InChI 1.03XMNMBBOQTUQLRM-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate
OpenEye OEToolkits 2.0.7(phenylmethyl) ~{N}-[(2~{S})-1-(3-nitrophenyl)-3-oxidanylidene-butan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-6ukd:
Co-complex of S. pyogenes 10782 streptopain bound with a nitrile-based specific covalent inhibitor

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