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- ChemComp-S9S: ~{N}-[2-(4-fluorophenyl)ethyl]methanesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: S9S
NameName: ~{N}-[2-(4-fluorophenyl)ethyl]methanesulfonamide

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Chemical information

Composition
Formula: C9H12FNO2S / Number of atoms: 26 / Formula weight: 217.26 / Formal charge: 0
Others

5rb5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S9S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RB5
History
Create componentMar 6, 2020
Initial releaseApr 22, 2020
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 3.385C[S](=O)(=O)NCCc1ccc(F)cc1
OpenEye OEToolkits 2.0.6CS(=O)(=O)NCCc1ccc(cc1)F

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)NCCc1ccc(F)cc1
OpenEye OEToolkits 2.0.6CS(=O)(=O)NCCc1ccc(cc1)F

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InChI

InChI 1.03InChI=1S/C9H12FNO2S/c1-14(12,13)11-7-6-8-2-4-9(10)5-3-8/h2-5,11H,6-7H2,1H3

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InChIKey

InChI 1.03JZUQJFQXYYHUJT-UHFFFAOYSA-N

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PDB entries

Showing all 6 items

PDB-5rb5:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM010010a

PDB-5rjr:
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z45705015

PDB-5rlw:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z45705015

PDB-5s5x:
Tubulin-Z45705015-complex

PDB-7hlb:
PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z45705015

PDB-7htk:
PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z45705015

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