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- ChemComp-0QR: N-(6-aminopyridin-2-yl)-4-fluorobenzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 0QR
NameName: N-(6-aminopyridin-2-yl)-4-fluorobenzenesulfonamide

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Chemical information

Composition
Formula: C11H10FN3O2S / Number of atoms: 28 / Formula weight: 267.279 / Formal charge: 0
Others

4epx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0QR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EPX
History
Create componentApr 18, 2012
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=S(=O)(Nc1nc(ccc1)N)c2ccc(F)cc2
CACTVS 3.370Nc1cccc(N[S](=O)(=O)c2ccc(F)cc2)n1
OpenEye OEToolkits 1.7.6c1cc(nc(c1)NS(=O)(=O)c2ccc(cc2)F)N

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SMILES CANONICAL

CACTVS 3.370Nc1cccc(N[S](=O)(=O)c2ccc(F)cc2)n1
OpenEye OEToolkits 1.7.6c1cc(nc(c1)NS(=O)(=O)c2ccc(cc2)F)N

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InChI

InChI 1.03InChI=1S/C11H10FN3O2S/c12-8-4-6-9(7-5-8)18(16,17)15-11-3-1-2-10(13)14-11/h1-7H,(H3,13,14,15)

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InChIKey

InChI 1.03RMLZUMIBXDAAKA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(6-aminopyridin-2-yl)-4-fluorobenzenesulfonamide
OpenEye OEToolkits 1.7.6N-(6-azanylpyridin-2-yl)-4-fluoranyl-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4epx:
Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation

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