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- ChemComp-R19: ALLYL-{6-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-HEXYL-}-METHYL-AMIN -

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Basic information

EntryDatabase: PDB chemical components / ID: R19
NameName: allyl-{6-[3-(4-bromo-phenyl)-benzofuran-6-yloxy]-hexyl-}-methyl-amin

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Chemical information

Composition
Formula: C24H28BrNO2 / Number of atoms: 56 / Formula weight: 442.389 / Formal charge: 0
Others

1o6r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R19 / Model coordinates PDB-ID: 1O6R
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(OCCCCCCN(C\C=C)C)cc2oc1)cc3
CACTVS 3.341CN(CCCCCCOc1ccc2c(occ2c3ccc(Br)cc3)c1)CC=C
OpenEye OEToolkits 1.5.0CN(CCCCCCOc1ccc2c(c1)occ2c3ccc(cc3)Br)CC=C

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SMILES CANONICAL

CACTVS 3.341CN(CCCCCCOc1ccc2c(occ2c3ccc(Br)cc3)c1)CC=C
OpenEye OEToolkits 1.5.0C[N@@](CCCCCCOc1ccc2c(c1)occ2c3ccc(cc3)Br)CC=C

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InChI

InChI 1.03InChI=1S/C24H28BrNO2/c1-3-14-26(2)15-6-4-5-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3

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InChIKey

InChI 1.03JYNZIOFUHBJABQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylhexan-1-amine
OpenEye OEToolkits 1.5.06-[[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy]-N-methyl-N-prop-2-enyl-hexan-1-amine

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PDB entries

Showing all 1 items

PDB-1o6r:
Structures of human oxidosqualene cyclase inhibitors bound to an homologous enzyme

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