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- ChemComp-P68: 1-(4-bromophenyl)-3-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}prop... -

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Basic information

EntryDatabase: PDB chemical components / ID: P68
NameName: 1-(4-bromophenyl)-3-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea

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Chemical information

Composition
Formula: C18H20BrN3O2 / Number of atoms: 44 / Formula weight: 390.274 / Formal charge: 0
Others

4my1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P68 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MY1
History
Create componentSep 30, 2013
Initial releaseJan 1, 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 12.01Brc2ccc(NC(=O)NC(c1cccc(\C(=N\O)C)c1)(C)C)cc2
CACTVS 3.385CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Br)cc2
OpenEye OEToolkits 1.7.6CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)Br

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SMILES CANONICAL

CACTVS 3.385CC(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Br)cc2
OpenEye OEToolkits 1.7.6C/C(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)Br

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InChI

InChI 1.03InChI=1S/C18H20BrN3O2/c1-12(22-24)13-5-4-6-14(11-13)18(2,3)21-17(23)20-16-9-7-15(19)8-10-16/h4-11,24H,1-3H3,(H2,20,21,23)/b22-12+

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InChIKey

InChI 1.03DSTKQECXQMKQLN-WSDLNYQXSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-bromophenyl)-3-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea
OpenEye OEToolkits 1.7.61-(4-bromophenyl)-3-[2-[3-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]phenyl]propan-2-yl]urea

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PDB entries

Showing all 1 items

PDB-4my1:
Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase, with a Internal Deletion of CBS Domain from Bacillus anthracis str. Ames complexed with P68

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