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- ChemComp-EI9: 3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfa... -

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Basic information

EntryDatabase: PDB chemical components / ID: EI9
NameName: 3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride

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Chemical information

Composition
Formula: C21H16FN3O5S2 / Number of atoms: 48 / Formula weight: 473.497 / Formal charge: 0
Others

6u09

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EI9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6U09
History
Create componentAug 20, 2019
Initial releaseOct 23, 2019
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

ACDLabs 12.01C1(=O)NC=Cc2c1cc(cc2)N(Cc3ccncc3)S(c4cccc(c4)S(=O)(=O)F)(=O)=O
CACTVS 3.385F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccncc2)c3ccc4C=CNC(=O)c4c3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccncc2)c3ccc4c(c3)C(=O)NC=C4

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SMILES CANONICAL

CACTVS 3.385F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccncc2)c3ccc4C=CNC(=O)c4c3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccncc2)c3ccc4c(c3)C(=O)NC=C4

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InChI

InChI 1.03InChI=1S/C21H16FN3O5S2/c22-31(27,28)18-2-1-3-19(13-18)32(29,30)25(14-15-6-9-23-10-7-15)17-5-4-16-8-11-24-21(26)20(16)12-17/h1-13H,14H2,(H,24,26)

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InChIKey

InChI 1.03YZXHBGDGBOTODO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride
OpenEye OEToolkits 2.0.73-[(1-oxidanylidene-2~{H}-isoquinolin-7-yl)-(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonyl fluoride

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PDB entries

Showing all 1 items

PDB-6u09:
Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking

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