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- ChemComp-Q6H: 5-fluoranyl-~{N}-(3-morpholin-4-ylcarbonylphenyl)-2-selanyl-benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: Q6H
NameName: 5-fluoranyl-~{N}-(3-morpholin-4-ylcarbonylphenyl)-2-selanyl-benzamide

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Chemical information

Composition
Formula: C18H17FN2O3Se / Number of atoms: 42 / Formula weight: 407.298 / Formal charge: 0
Others

6z3v

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q6H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z3V
History
Create componentMay 22, 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 3.385Fc1ccc([SeH])c(c1)C(=O)Nc2cccc(c2)C(=O)N3CCOCC3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=O)c2cc(ccc2[SeH])F)C(=O)N3CCOCC3

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SMILES CANONICAL

CACTVS 3.385Fc1ccc([SeH])c(c1)C(=O)Nc2cccc(c2)C(=O)N3CCOCC3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=O)c2cc(ccc2[SeH])F)C(=O)N3CCOCC3

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InChI

InChI 1.03InChI=1S/C18H17FN2O3Se/c19-13-4-5-16(25)15(11-13)17(22)20-14-3-1-2-12(10-14)18(23)21-6-8-24-9-7-21/h1-5,10-11,25H,6-9H2,(H,20,22)

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InChIKey

InChI 1.03ICAHNFBOARHDEU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6z3v:
A4V mutant of human SOD1 bound with N-aryl benzoisoselenazolone derivative 13 in P21 space group

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