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- ChemComp-48K: N-[2-(dimethylamino)ethyl]-4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 48K
NameName: N-[2-(dimethylamino)ethyl]-4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide

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Chemical information

Composition
Formula: C19H22N4O3S / Number of atoms: 49 / Formula weight: 386.468 / Formal charge: 0
Others

3squ
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 48K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SQU
History
Create componentJul 13, 2011
Initial releaseMay 8, 2013
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)(NCCN(C)C)c1ccc(cc1)N/C=C3/c2ccccc2NC3=O
CACTVS 3.370CN(C)CCN[S](=O)(=O)c1ccc(NC=C2C(=O)Nc3ccccc23)cc1
OpenEye OEToolkits 1.7.2CN(C)CCNS(=O)(=O)c1ccc(cc1)NC=C2c3ccccc3NC2=O

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SMILES CANONICAL

CACTVS 3.370CN(C)CCN[S](=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1
OpenEye OEToolkits 1.7.2CN(C)CCNS(=O)(=O)c1ccc(cc1)N/C=C\2/c3ccccc3NC2=O

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InChI

InChI 1.03InChI=1S/C19H22N4O3S/c1-23(2)12-11-21-27(25,26)15-9-7-14(8-10-15)20-13-17-16-5-3-4-6-18(16)22-19(17)24/h3-10,13,20-21H,11-12H2,1-2H3,(H,22,24)/b17-13-

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InChIKey

InChI 1.03CZOHIJSWNBOVJE-LGMDPLHJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-(dimethylamino)ethyl]-4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide
OpenEye OEToolkits 1.7.2N-(2-dimethylaminoethyl)-4-[[(Z)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]amino]benzenesulfonamide

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PDB entries

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PDB-4fkt:
Crystal structure of the cdk2 in complex with oxindole inhibitor

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