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- ChemComp-LS3: 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]METHYLENE}-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: LS3
NameName: 3-{[(2,2-dioxido-1,3-dihydro-2-benzothien-5-yl)amino]methylene}-5-(1,3-oxazol-5-yl)-1,3-dihydro-2H-indol-2-one

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Chemical information

Composition
Formula: C20H15N3O4S / Number of atoms: 43 / Formula weight: 393.416 / Formal charge: 0
Others

1ke7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LS3 / Model coordinates PDB-ID: 1KE7
History
Create componentNov 21, 2001
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C3Nc2ccc(c1ocnc1)cc2/C3=C/Nc4ccc5c(c4)CS(=O)(=O)C5
CACTVS 3.341O=C1Nc2ccc(cc2C1=CNc3ccc4C[S](=O)(=O)Cc4c3)c5ocnc5
OpenEye OEToolkits 1.5.0c1cc2c(cc1c3cnco3)C(=CNc4ccc5c(c4)CS(=O)(=O)C5)C(=O)N2

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SMILES CANONICAL

CACTVS 3.341O=C\1Nc2ccc(cc2C\1=C/Nc3ccc4C[S](=O)(=O)Cc4c3)c5ocnc5
OpenEye OEToolkits 1.5.0c1cc2c(cc1c3cnco3)C(=CNc4ccc5c(c4)CS(=O)(=O)C5)C(=O)N2

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InChI

InChI 1.03InChI=1S/C20H15N3O4S/c24-20-17(7-22-15-3-1-13-9-28(25,26)10-14(13)5-15)16-6-12(2-4-18(16)23-20)19-8-21-11-27-19/h1-8,11,22H,9-10H2,(H,23,24)/b17-7-

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InChIKey

InChI 1.03FTQYGMLRLRXBPT-IDUWFGFVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3Z)-3-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene}-5-(1,3-oxazol-5-yl)-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits 1.5.03-[[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene]-5-(1,3-oxazol-5-yl)-1H-indol-2-one

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PDB entries

Showing all 1 items

PDB-1ke7:
CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE

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