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- ChemComp-EI8: 3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulf... -

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Basic information

EntryDatabase: PDB chemical components / ID: EI8
NameName: 3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride

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Chemical information

Composition
Formula: C23H16FN3O5S2 / Number of atoms: 50 / Formula weight: 497.519 / Formal charge: 0
Others

6u06

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EI8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6U06
History
Create componentAug 14, 2019
Initial releaseOct 16, 2019
External linksUniChem / ChemSpider / PubChem / 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 12.01C(#N)c1ccc(cc1)CN(c2cc3c(cc2)C=CNC3=O)S(c4cc(S(=O)(=O)F)ccc4)(=O)=O
CACTVS 3.385F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4C=CNC(=O)c4c3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4c(c3)C(=O)NC=C4

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SMILES CANONICAL

CACTVS 3.385F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4C=CNC(=O)c4c3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4c(c3)C(=O)NC=C4

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InChI

InChI 1.03InChI=1S/C23H16FN3O5S2/c24-33(29,30)20-2-1-3-21(13-20)34(31,32)27(15-17-6-4-16(14-25)5-7-17)19-9-8-18-10-11-26-23(28)22(18)12-19/h1-13H,15H2,(H,26,28)

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InChIKey

InChI 1.03VDEDGNULGMBOAN-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6u06:
Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking

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