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- ChemComp-F4N: ~{N}-[(~{E})-(6-bromanylimidazo[1,2-a]pyridin-3-yl)methylideneami... -

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Basic information

EntryDatabase: PDB chemical components / ID: F4N
NameName: ~{N}-[(~{E})-(6-bromanylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-~{N},2-dimethyl-5-nitro-benzenesulfonamide

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Chemical information

Composition
Formula: C16H14BrN5O4S / Number of atoms: 41 / Formula weight: 452.282 / Formal charge: 0
Others

6gn1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F4N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GN1
History
Create componentMay 29, 2018
Initial releaseJun 20, 2018
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / GtoPharmacology / PubChem / PubChem_TPharma / 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

CACTVS 3.385CN(N=Cc1cnc2ccc(Br)cn12)[S](=O)(=O)c3cc(ccc3C)[N+]([O-])=O
OpenEye OEToolkits 2.0.6Cc1ccc(cc1S(=O)(=O)N(C)N=Cc2cnc3n2cc(cc3)Br)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385CN(/N=C/c1cnc2ccc(Br)cn12)[S](=O)(=O)c3cc(ccc3C)[N+]([O-])=O
OpenEye OEToolkits 2.0.6Cc1ccc(cc1S(=O)(=O)N(C)/N=C/c2cnc3n2cc(cc3)Br)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C16H14BrN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10H,1-2H3/b19-9+

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InChIKey

InChI 1.03QTHCAAFKVUWAFI-DJKKODMXSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[(~{E})-(6-bromanylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-~{N},2-dimethyl-5-nitro-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-6gn1:
Crystal Structure of Glycogen synthase kinase-3 beta (GSK3B) in Complex with PIK-75

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