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- ChemComp-1EB: N-(4-nitrophenyl)cyclopropanecarboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 1EB
NameName: N-(4-nitrophenyl)cyclopropanecarboxamide

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Chemical information

Composition
Formula: C10H10N2O3 / Number of atoms: 25 / Formula weight: 206.198 / Formal charge: 0
Others

4lvd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1EB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LVD
History
Create componentAug 13, 2013
Initial releaseSep 25, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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([N+]([O-])=O)cc1)C2CC2
CACTVS 3.370[O-][N+](=O)c1ccc(NC(=O)C2CC2)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1NC(=O)C2CC2)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.370[O-][N+](=O)c1ccc(NC(=O)C2CC2)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1NC(=O)C2CC2)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C10H10N2O3/c13-10(7-1-2-7)11-8-3-5-9(6-4-8)12(14)15/h3-7H,1-2H2,(H,11,13)

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InChIKey

InChI 1.03PXCMXAOVWGQBSS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-nitrophenyl)cyclopropanecarboxamide
OpenEye OEToolkits 1.7.6N-(4-nitrophenyl)cyclopropanecarboxamide

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PDB entries

Showing all 1 items

PDB-4lvd:
Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)

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