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- ChemComp-LQN: 2-selanyl-~{N}-[3-[4-(trifluoromethyl)phenyl]phenyl]benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: LQN
NameName: 2-selanyl-~{N}-[3-[4-(trifluoromethyl)phenyl]phenyl]benzamide

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Chemical information

Composition
Formula: C20H14F3NOSe / Number of atoms: 40 / Formula weight: 420.286 / Formal charge: 0
Others

6spk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LQN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SPK
History
Create componentSep 2, 2019
Initial releaseMar 18, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385FC(F)(F)c1ccc(cc1)c2cccc(NC(=O)c3ccccc3[SeH])c2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)Nc2cccc(c2)c3ccc(cc3)C(F)(F)F)[SeH]

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1ccc(cc1)c2cccc(NC(=O)c3ccccc3[SeH])c2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)Nc2cccc(c2)c3ccc(cc3)C(F)(F)F)[SeH]

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InChI

InChI 1.03InChI=1S/C20H14F3NOSe/c21-20(22,23)15-10-8-13(9-11-15)14-4-3-5-16(12-14)24-19(25)17-6-1-2-7-18(17)26/h1-12,26H,(H,24,25)

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InChIKey

InChI 1.03KDJGCBCDXDUUBJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6spk:
A4V MUTANT OF HUMAN SOD1 WITH EBSELEN DERIVATIVE 6

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