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- ChemComp-LD7: 3-ethyl-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: LD7
NameName: 3-ethyl-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

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Chemical information

Composition
Formula: C12H12FN3O2 / Number of atoms: 30 / Formula weight: 249.241 / Formal charge: 0
Others

5qoq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LD7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QOQ
History
Create componentFeb 22, 2019
Initial releaseMay 8, 2019
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 12.01n2oc(C(NCc1ccc(F)cc1)=O)nc2CC
CACTVS 3.385CCc1noc(n1)C(=O)NCc2ccc(F)cc2
OpenEye OEToolkits 2.0.6CCc1nc(on1)C(=O)NCc2ccc(cc2)F

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SMILES CANONICAL

CACTVS 3.385CCc1noc(n1)C(=O)NCc2ccc(F)cc2
OpenEye OEToolkits 2.0.6CCc1nc(on1)C(=O)NCc2ccc(cc2)F

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InChI

InChI 1.03InChI=1S/C12H12FN3O2/c1-2-10-15-12(18-16-10)11(17)14-7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,17)

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InChIKey

InChI 1.03FNKOMHDIZVWDKR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-ethyl-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
OpenEye OEToolkits 2.0.63-ethyl-~{N}-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-5qoq:
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z2895259680

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