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- ChemComp-FS7: (2S)-1-oxo-1-[(4-sulfamoylphenyl)amino]propan-2-yl (2S)-2-methyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: FS7
NameName: (2S)-1-oxo-1-[(4-sulfamoylphenyl)amino]propan-2-yl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

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Chemical information

Composition
Formula: C24H25N3O5S / Number of atoms: 58 / Formula weight: 467.537 / Formal charge: 0
Others

3wf9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FS7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WF9
History
Create componentJul 31, 2013
Initial releaseAug 6, 2014
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 12.01O=S(=O)(N)c1ccc(cc1)NC(=O)C(OC(=O)c2c4c(nc3c2CC(CC3)C)cccc4)C
CACTVS 3.385C[CH]1CCc2nc3ccccc3c(C(=O)O[CH](C)C(=O)Nc4ccc(cc4)[S](N)(=O)=O)c2C1
OpenEye OEToolkits 1.7.6CC1CCc2c(c(c3ccccc3n2)C(=O)OC(C)C(=O)Nc4ccc(cc4)S(=O)(=O)N)C1

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CCc2nc3ccccc3c(C(=O)O[C@@H](C)C(=O)Nc4ccc(cc4)[S](N)(=O)=O)c2C1
OpenEye OEToolkits 1.7.6C[C@H]1CCc2c(c(c3ccccc3n2)C(=O)O[C@@H](C)C(=O)Nc4ccc(cc4)S(=O)(=O)N)C1

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InChI

InChI 1.03InChI=1S/C24H25N3O5S/c1-14-7-12-21-19(13-14)22(18-5-3-4-6-20(18)27-21)24(29)32-15(2)23(28)26-16-8-10-17(11-9-16)33(25,30)31/h3-6,8-11,14-15H,7,12-13H2,1-2H3,(H,26,28)(H2,25,30,31)/t14-,15-/m0/s1

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InChIKey

InChI 1.03ZICDFSXBQFNQBM-GJZGRUSLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-1-oxo-1-[(4-sulfamoylphenyl)amino]propan-2-yl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
OpenEye OEToolkits 1.7.6[(2S)-1-oxidanylidene-1-[(4-sulfamoylphenyl)amino]propan-2-yl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

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PDB entries

Showing all 1 items

PDB-3wf9:
Crystal structure of S6K1 kinase domain in complex with a quinoline derivative 1-oxo-1-[(4-sulfamoylphenyl)amino]propan-2-yl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

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