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- ChemComp-2E3: (2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2E3
NameName: (2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid

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Chemical information

Composition
Formula: C24H28O3 / Number of atoms: 55 / Formula weight: 364.477 / Formal charge: 0
Others

3fug

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2000 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FUG
History
Create componentJan 19, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04O=C(O)\C=C\c3cc(c1c(cc2c(c1)C(CCC2(C)C)(C)C)C)c(O)cc3
CACTVS 3.341Cc1cc2c(cc1c3cc(C=CC(O)=O)ccc3O)C(C)(C)CCC2(C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1c3cc(ccc3O)C=CC(=O)O)C(CCC2(C)C)(C)C

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SMILES CANONICAL

CACTVS 3.341Cc1cc2c(cc1c3cc(/C=C/C(O)=O)ccc3O)C(C)(C)CCC2(C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1c3cc(ccc3O)\C=C\C(=O)O)C(CCC2(C)C)(C)C

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InChI

InChI 1.03InChI=1S/C24H28O3/c1-15-12-19-20(24(4,5)11-10-23(19,2)3)14-17(15)18-13-16(6-8-21(18)25)7-9-22(26)27/h6-9,12-14,25H,10-11H2,1-5H3,(H,26,27)/b9-7+

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InChIKey

InChI 1.03DYLLZSVPAUUSSB-VQHVLOKHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid
OpenEye OEToolkits 1.5.0(E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid

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PDB entries

Showing all 1 items

PDB-3fug:
Crystal Structure of the Retinoid X Receptor Ligand Binding Domain Bound to the Synthetic Agonist 3-[4-Hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-phenyl]acrylic Acid

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