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- ChemComp-EQO: 4-{(E)-2-[5,5-dimethyl-8-(phenylethynyl)-5,6-dihydronaphthalen-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: EQO
NameName: 4-{(E)-2-[5,5-dimethyl-8-(phenylethynyl)-5,6-dihydronaphthalen-2-yl]ethenyl}benzoic acid

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Chemical information

Composition
Formula: C29H24O2 / Number of atoms: 55 / Formula weight: 404.5 / Formal charge: 0
Others

3kmz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EQO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KMZ
History
Create componentNov 16, 2009
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

CACTVS 3.352CC1(C)CC=C(C#Cc2ccccc2)c3cc(C=Cc4ccc(cc4)C(O)=O)ccc13
OpenEye OEToolkits 1.7.0CC1(CC=C(c2c1ccc(c2)C=Cc3ccc(cc3)C(=O)O)C#Cc4ccccc4)C

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SMILES CANONICAL

CACTVS 3.352CC1(C)CC=C(C#Cc2ccccc2)c3cc(/C=C/c4ccc(cc4)C(O)=O)ccc13
OpenEye OEToolkits 1.7.0CC1(CC=C(c2c1ccc(c2)/C=C/c3ccc(cc3)C(=O)O)C#Cc4ccccc4)C

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InChI

InChI 1.03InChI=1S/C29H24O2/c1-29(2)19-18-24(14-10-21-6-4-3-5-7-21)26-20-23(13-17-27(26)29)9-8-22-11-15-25(16-12-22)28(30)31/h3-9,11-13,15-18,20H,19H2,1-2H3,(H,30,31)/b9-8+

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InChIKey

InChI 1.03YCADIXLLWMXYKW-CMDGGOBGSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.14-[(E)-2-[5,5-dimethyl-8-(2-phenylethynyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-3kmz:
Crystal structure of RARalpha ligand binding domain in complex with the inverse agonist BMS493 and a corepressor fragment

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