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- ChemComp-UV8: 3-bromo-4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal... -

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Basic information

EntryDatabase: PDB chemical components / ID: UV8
NameName: 3-bromo-4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid

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Chemical information

Composition
Formula: C24H27BrO2 / Number of atoms: 54 / Formula weight: 427.374 / Formal charge: 0
Others

4wir
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UV8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WIR
History
Create componentSep 28, 2014
Initial releaseFeb 15, 2017
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 12.01O=C(O)c1ccc(c(Br)c1)\C=C(\c2ccc3c(c2)C(CCC3(C)C)(C)C)C
CACTVS 3.385CC(=Cc1ccc(cc1Br)C(O)=O)c2ccc3c(c2)C(C)(C)CCC3(C)C
OpenEye OEToolkits 1.9.2CC(=Cc1ccc(cc1Br)C(=O)O)c2ccc3c(c2)C(CCC3(C)C)(C)C

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SMILES CANONICAL

CACTVS 3.385C\C(=C/c1ccc(cc1Br)C(O)=O)c2ccc3c(c2)C(C)(C)CCC3(C)C
OpenEye OEToolkits 1.9.2CC(=Cc1ccc(cc1Br)C(=O)O)c2ccc3c(c2)C(CCC3(C)C)(C)C

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InChI

InChI 1.03InChI=1S/C24H27BrO2/c1-15(12-17-6-7-18(22(26)27)14-21(17)25)16-8-9-19-20(13-16)24(4,5)11-10-23(19,2)3/h6-9,12-14H,10-11H2,1-5H3,(H,26,27)

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InChIKey

InChI 1.03CTUBWRWXDXMLOB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-bromo-4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid
OpenEye OEToolkits 1.9.23-bromanyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid

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PDB entries

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PDB-5m2f:
Crystal structure of human AKR1B10 complexed with NADP+ and the synthetic retinoid UVI2008

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