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- ChemComp-UKW: 4-ethynyl-N-[(1S,2R)-2-hydroxy-1-(oxocarbamoyl)propyl]benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: UKW
NameName: 4-ethynyl-N-[(1S,2R)-2-hydroxy-1-(oxocarbamoyl)propyl]benzamide

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Chemical information

Composition
Formula: C13H12N2O4 / Number of atoms: 31 / Formula weight: 260.245 / Formal charge: 0
Others

3p3g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UKW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3P3G
History
Create componentOct 14, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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(NC(C(=O)N=O)C(O)C)c1ccc(C#C)cc1
CACTVS 3.370C[CH](O)[CH](NC(=O)c1ccc(cc1)C#C)C(=O)N=O
OpenEye OEToolkits 1.7.0CC(C(C(=O)N=O)NC(=O)c1ccc(cc1)C#C)O

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SMILES CANONICAL

CACTVS 3.370C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#C)C(=O)N=O
OpenEye OEToolkits 1.7.0C[C@H]([C@@H](C(=O)N=O)NC(=O)c1ccc(cc1)C#C)O

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InChI

InChI 1.03InChI=1S/C13H12N2O4/c1-3-9-4-6-10(7-5-9)12(17)14-11(8(2)16)13(18)15-19/h1,4-8,11,16H,2H3,(H,14,17)/t8-,11+/m1/s1

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InChIKey

InChI 1.03JJXZDQZGPLQGCP-KCJUWKMLSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-ethynyl-N-[(2S,3R)-3-hydroxy-1-nitroso-1-oxobutan-2-yl]benzamide
OpenEye OEToolkits 1.7.04-ethynyl-N-[(2S,3R)-3-hydroxy-1-nitroso-1-oxo-butan-2-yl]benzamide

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PDB entries

Showing all 5 items

PDB-3p3g:
Crystal Structure of the Escherichia coli LpxC/LPC-009 complex

PDB-3ps1:
Crystal structure of the Escherichia Coli LPXC/LPC-011 complex

PDB-3ps2:
Crystal structure of the Escherichia Coli LPXC/LPC-012 complex

PDB-3ps3:
Crystal structure of the Escherichia Coli LPXC/LPC-053 complex

PDB-4mqy:
Crystal Structure of the Escherichia coli LpxC/LPC-138 complex

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