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- ChemComp-R17: ALLYL-{4-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-BUT-2-ENYL}-METH... -

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Basic information

EntryDatabase: PDB chemical components / ID: R17
NameName: allyl-{4-[3-(4-bromo-phenyl)-benzofuran-6-yloxy]-but-2-enyl}-methyl-amine

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Chemical information

Composition
Formula: C22H22BrNO2 / Number of atoms: 48 / Formula weight: 412.32 / Formal charge: 0
Others

1o6q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R17 / Model coordinates PDB-ID: 1O6Q
History
Create componentOct 13, 2002
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04Brc3ccc(c1c2ccc(OC/C=C/CN(C\C=C)C)cc2oc1)cc3
CACTVS 3.341CN(CC=C)CC=CCOc1ccc2c(occ2c3ccc(Br)cc3)c1
OpenEye OEToolkits 1.5.0CN(CC=C)CC=CCOc1ccc2c(c1)occ2c3ccc(cc3)Br

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SMILES CANONICAL

CACTVS 3.341CN(CC=C)C\C=C\COc1ccc2c(occ2c3ccc(Br)cc3)c1
OpenEye OEToolkits 1.5.0C[N@@](CC=C)C\C=C\COc1ccc2c(c1)occ2c3ccc(cc3)Br

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InChI

InChI 1.03InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+

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InChIKey

InChI 1.03KCNKJCHARANTIP-SNAWJCMRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E)-4-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylbut-2-en-1-amine
OpenEye OEToolkits 1.5.0(E)-4-[[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy]-N-methyl-N-prop-2-enyl-but-2-en-1-amine

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PDB entries

Showing all 1 items

PDB-1o6q:
Structures of human oxidosqualene cyclase inhibitors bound to an homologous enzyme

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