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- ChemComp-34X: 1-(2-AMINO-4-PHENYLIMIDAZOL-1-YL)-3-(2-FLUOROPHENYL)UREA -

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Basic information

EntryDatabase: PDB chemical components / ID: 34X
NameName: 1-(2-amino-4-phenylimidazol-1-yl)-3-(2-fluorophenyl)urea

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Chemical information

Composition
Formula: C16H14FN5O / Number of atoms: 37 / Formula weight: 311.314 / Formal charge: 0
Others

4bo8

Type: non-polymer / PDB classification: HETAIN / Three letter code: 34X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BO8
History
Create componentMay 18, 2013
Initial releaseSep 18, 2013
Modify descriptorSep 5, 2014
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(Nn1cc(nc1N)c2ccccc2)Nc3ccccc3F
CACTVS 3.385Nc1nc(cn1NC(=O)Nc2ccccc2F)c3ccccc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2cn(c(n2)N)NC(=O)Nc3ccccc3F

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SMILES CANONICAL

CACTVS 3.385Nc1nc(cn1NC(=O)Nc2ccccc2F)c3ccccc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2cn(c(n2)N)NC(=O)Nc3ccccc3F

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InChI

InChI 1.03InChI=1S/C16H14FN5O/c17-12-8-4-5-9-13(12)20-16(23)21-22-10-14(19-15(22)18)11-6-2-1-3-7-11/h1-10H,(H2,18,19)(H2,20,21,23)

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InChIKey

InChI 1.03FMZIYXRGFBYERG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(2-amino-4-phenyl-1H-imidazol-1-yl)-3-(2-fluorophenyl)urea
OpenEye OEToolkits 1.9.21-(2-azanyl-4-phenyl-imidazol-1-yl)-3-(2-fluorophenyl)urea

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PDB entries

Showing all 1 items

PDB-4bo8:
Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (FabG) from Pseudomonas aeruginosa in complex with 1-(2-amino-4- phenylimidazol-1-yl)-3-(2-fluorophenyl)urea at 2.7A resolution

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