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- ChemComp-E3B: 1-[3-[3-[3,3-bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: E3B
NameName: 1-[3-[3-[3,3-bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl]ethanone

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Chemical information

Composition
Formula: C21H23F2NO2 / Number of atoms: 49 / Formula weight: 359.41 / Formal charge: 0
Others

6fqu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E3B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FQU
History
Create componentFeb 15, 2018
Initial releaseAug 29, 2018
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 3.385CCOc1ccc(cc1c2cccc(c2)N3CCCC(F)(F)C3)C(C)=O
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1c2cccc(c2)N3CCCC(C3)(F)F)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc(cc1c2cccc(c2)N3CCCC(F)(F)C3)C(C)=O
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1c2cccc(c2)N3CCCC(C3)(F)F)C(=O)C

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InChI

InChI 1.03InChI=1S/C21H23F2NO2/c1-3-26-20-9-8-16(15(2)25)13-19(20)17-6-4-7-18(12-17)24-11-5-10-21(22,23)14-24/h4,6-9,12-13H,3,5,10-11,14H2,1-2H3

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InChIKey

InChI 1.03SEPRJZNGZUHEJW-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-[3-[3-[3,3-bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl]ethanone

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PDB entries

Showing all 1 items

PDB-6fqu:
Crystal structure of CREBBP bromodomain complexd with DR09

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