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- ChemComp-F76: 2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6H-cy... -

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Basic information

EntryDatabase: PDB chemical components / ID: F76
NameName: 2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

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Chemical information

Composition
Formula: C23H23N3O5S / Number of atoms: 55 / Formula weight: 453.511 / Formal charge: 0
Others

3wf8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F76 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WF8
History
Create componentJul 30, 2013
Initial releaseAug 6, 2014
External linksUniChem / ChemSpider / PubChem / 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)(N)c1ccc(cc1)NC(=O)COC(=O)c2c4c(nc3ccccc23)CCCCC4
CACTVS 3.385N[S](=O)(=O)c1ccc(NC(=O)COC(=O)c2c3CCCCCc3nc4ccccc24)cc1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c3c(n2)CCCCC3)C(=O)OCC(=O)Nc4ccc(cc4)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(NC(=O)COC(=O)c2c3CCCCCc3nc4ccccc24)cc1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c3c(n2)CCCCC3)C(=O)OCC(=O)Nc4ccc(cc4)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C23H23N3O5S/c24-32(29,30)16-12-10-15(11-13-16)25-21(27)14-31-23(28)22-17-6-2-1-3-8-19(17)26-20-9-5-4-7-18(20)22/h4-5,7,9-13H,1-3,6,8,14H2,(H,25,27)(H2,24,29,30)

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InChIKey

InChI 1.03CZNAHALNBRNZRG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
OpenEye OEToolkits 1.7.6[2-oxidanylidene-2-[(4-sulfamoylphenyl)amino]ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

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PDB entries

Showing all 1 items

PDB-3wf8:
Crystal structure of S6K1 kinase domain in complex with a quinoline derivative 2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

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