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- ChemComp-9H8: 1,1,1-tris(fluoranyl)-~{N}-[[(2~{S})-pyrrolidin-2-yl]methyl]metha... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9H8
NameName: 1,1,1-tris(fluoranyl)-~{N}-[[(2~{S})-pyrrolidin-2-yl]methyl]methanesulfonamide

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Chemical information

Composition
Formula: C6H11F3N2O2S / Number of atoms: 25 / Formula weight: 232.224 / Formal charge: 0
Others

5o1n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9H8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O1N
History
Create componentMay 18, 2017
Initial releaseMay 31, 2017
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 3.385FC(F)(F)[S](=O)(=O)NC[CH]1CCCN1
OpenEye OEToolkits 2.0.6C1CC(NC1)CNS(=O)(=O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)[S](=O)(=O)NC[C@@H]1CCCN1
OpenEye OEToolkits 2.0.6C1C[C@H](NC1)CNS(=O)(=O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C6H11F3N2O2S/c7-6(8,9)14(12,13)11-4-5-2-1-3-10-5/h5,10-11H,1-4H2/t5-/m0/s1

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InChIKey

InChI 1.03RIWFUAUXWIEOTK-YFKPBYRVSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61,1,1-tris(fluoranyl)-~{N}-[[(2~{S})-pyrrolidin-2-yl]methyl]methanesulfonamide

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PDB entries

Showing all 1 items

PDB-5o1n:
Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain with N-[(2S)-2-Pyrrolidinylmethyl]-trifluoromethanesulfonamide bound

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