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- ChemComp-21P: 4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-1,3-benzodisilol-5-yl)-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 21P
NameName: 4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-1,3-benzodisilol-5-yl)-1,3-dioxolan-2-yl]benzoic acid

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Chemical information

Composition
Formula: C21H26O4Si2 / Number of atoms: 53 / Formula weight: 398.6 / Formal charge: 0
Others

2zy0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 21P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZY0
History
Create componentJan 21, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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)c1ccc(cc1)C2(OCCO2)c3ccc4c(c3)[Si](C[Si]4(C)C)(C)C
CACTVS 3.341C[Si]1(C)C[Si](C)(C)c2cc(ccc12)C3(OCCO3)c4ccc(cc4)C(O)=O
OpenEye OEToolkits 1.5.0C[Si]1(C[Si](c2c1ccc(c2)C3(OCCO3)c4ccc(cc4)C(=O)O)(C)C)C

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SMILES CANONICAL

CACTVS 3.341C[Si]1(C)C[Si](C)(C)c2cc(ccc12)C3(OCCO3)c4ccc(cc4)C(O)=O
OpenEye OEToolkits 1.5.0C[Si]1(C[Si](c2c1ccc(c2)C3(OCCO3)c4ccc(cc4)C(=O)O)(C)C)C

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InChI

InChI 1.03InChI=1S/C21H26O4Si2/c1-26(2)14-27(3,4)19-13-17(9-10-18(19)26)21(24-11-12-25-21)16-7-5-15(6-8-16)20(22)23/h5-10,13H,11-12,14H2,1-4H3,(H,22,23)

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InChIKey

InChI 1.03JJYIDLOYXKNNAS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-1,3-benzodisilol-5-yl)-1,3-dioxolan-2-yl]benzoic acid
OpenEye OEToolkits 1.5.04-[2-(1,1,3,3-tetramethyl-2H-1,3-benzodisilol-6-yl)-1,3-dioxolan-2-yl]benzoic acid

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PDB entries

Showing all 1 items

PDB-2zy0:
Crystal structure of the human RXR alpha ligand binding domain bound to a synthetic agonist compound and a coactivator peptide

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