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- ChemComp-2F1: 1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea -

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Basic information

EntryDatabase: PDB chemical components / ID: 2F1
NameName: 1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea

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Chemical information

Composition
Formula: C19H21BrN2O / Number of atoms: 44 / Formula weight: 373.287 / Formal charge: 0
Others

4mz1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2F1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MZ1
History
Create componentOct 3, 2013
Initial releaseJan 1, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / PubChem / PubChem_TPharma / SureChEMBL / 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(=C)C)c1)(C)C)cc2
CACTVS 3.385CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Br)cc2
OpenEye OEToolkits 1.7.6CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)Br

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C19H21BrN2O/c1-13(2)14-6-5-7-15(12-14)19(3,4)22-18(23)21-17-10-8-16(20)9-11-17/h5-12H,1H2,2-4H3,(H2,21,22,23)

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InChIKey

InChI 1.03UILINQCNOUGMOK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
OpenEye OEToolkits 1.7.61-(4-bromophenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

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PDB entries

Showing all 1 items

PDB-4mz1:
Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase, with a Internal Deletion of CBS Domain from Campylobacter jejuni complexed with inhibitor compound P12

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