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- ChemComp-564: 6-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALENE-2-CARBONYL)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 564
NameName: 6-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphtalene-2-carbonyl)-naphtalene-2-carboxylic acid
Synonyms: CD564

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Chemical information

Composition
Formula: C26H26O3 / Number of atoms: 55 / Formula weight: 386.483 / Formal charge: 0
Others

1fcy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 564 / Model coordinates PDB-ID: 1FCY
History
Create componentAug 8, 2000
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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)c2ccc1cc(ccc1c2)C(=O)c3ccc4c(c3)C(CCC4(C)C)(C)C
CACTVS 3.341CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)c3ccc4cc(ccc4c3)C(O)=O
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)C(=O)c3ccc4cc(ccc4c3)C(=O)O)(C)C)C

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SMILES CANONICAL

CACTVS 3.341CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)c3ccc4cc(ccc4c3)C(O)=O
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)C(=O)c3ccc4cc(ccc4c3)C(=O)O)(C)C)C

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InChI

InChI 1.03InChI=1S/C26H26O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15H,11-12H2,1-4H3,(H,28,29)

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InChIKey

InChI 1.03RWYREGSYPCNZTL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]naphthalene-2-carboxylic acid
OpenEye OEToolkits 1.5.06-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonyl]naphthalene-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1fcy:
ISOTYPE SELECTIVITY OF THE HUMAN RETINOIC ACID NUCLEAR RECEPTOR HRAR: THE COMPLEX WITH THE RARBETA/GAMMA-SELECTIVE RETINOID CD564

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