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- ChemComp-Q85: ~{N}-[(4-methoxyphenyl)methyl]-2-selanyl-benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: Q85
NameName: ~{N}-[(4-methoxyphenyl)methyl]-2-selanyl-benzamide

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Chemical information

Composition
Formula: C15H15NO2Se / Number of atoms: 34 / Formula weight: 320.245 / Formal charge: 0
Others

6z4i

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q85 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z4I
History
Create componentMay 26, 2020
Initial releaseSep 16, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccc(CNC(=O)c2ccccc2[SeH])cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CNC(=O)c2ccccc2[SeH]

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CNC(=O)c2ccccc2[SeH])cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CNC(=O)c2ccccc2[SeH]

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InChI

InChI 1.03InChI=1S/C15H15NO2Se/c1-18-12-8-6-11(7-9-12)10-16-15(17)13-4-2-3-5-14(13)19/h2-9,19H,10H2,1H3,(H,16,17)

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InChIKey

InChI 1.03YYKTWDKCQYEMIR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6z4i:
A4V mutant of human SOD1 bound with benzyl benzoisoselenazolone derivative 3 in P21 space group

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