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- ChemComp-LFY: 1-ethyl-N-[(4-fluorophenyl)methyl]-1H-imidazole-4-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: LFY
NameName: 1-ethyl-N-[(4-fluorophenyl)methyl]-1H-imidazole-4-carboxamide

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Chemical information

Composition
Formula: C13H14FN3O / Number of atoms: 32 / Formula weight: 247.268 / Formal charge: 0
Others

5qp5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LFY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QP5
History
Create componentFeb 22, 2019
Initial releaseMay 8, 2019
External linksUniChem / ChemSpider / ChEMBL / 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 12.01n2(cnc(C(NCc1ccc(F)cc1)=O)c2)CC
CACTVS 3.385CCn1cnc(c1)C(=O)NCc2ccc(F)cc2
OpenEye OEToolkits 2.0.6CCn1cc(nc1)C(=O)NCc2ccc(cc2)F

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SMILES CANONICAL

CACTVS 3.385CCn1cnc(c1)C(=O)NCc2ccc(F)cc2
OpenEye OEToolkits 2.0.6CCn1cc(nc1)C(=O)NCc2ccc(cc2)F

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InChI

InChI 1.03InChI=1S/C13H14FN3O/c1-2-17-8-12(16-9-17)13(18)15-7-10-3-5-11(14)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,15,18)

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InChIKey

InChI 1.03IQYMOCPZCUBALG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-ethyl-N-[(4-fluorophenyl)methyl]-1H-imidazole-4-carboxamide
OpenEye OEToolkits 2.0.61-ethyl-~{N}-[(4-fluorophenyl)methyl]imidazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5qp5:
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z2895259681

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