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- ChemComp-BBI: (2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodo... -

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Basic information

EntryDatabase: PDB chemical components / ID: BBI
NameName: (2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone

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Chemical information

Composition
Formula: C25H29I2NO3 / Number of atoms: 60 / Formula weight: 645.312 / Formal charge: 0
Others

4o8z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BBI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4O8Z
History
Create componentJan 17, 2014
Initial releaseApr 22, 2015
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 12.01Ic1cc(cc(I)c1OCCN(CC)CC)C(=O)c2c3ccccc3oc2CCCC
CACTVS 3.385CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3
OpenEye OEToolkits 1.7.6CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I

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SMILES CANONICAL

CACTVS 3.385CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3
OpenEye OEToolkits 1.7.6CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I

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InChI

InChI 1.03InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3

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InChIKey

InChI 1.03IYIKLHRQXLHMJQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone
OpenEye OEToolkits 1.7.6(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-bis(iodanyl)phenyl]methanone

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