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- ChemComp-LS4: 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}-N-(1,3-TH... -

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Basic information

EntryDatabase: PDB chemical components / ID: LS4
NameName: 4-{[(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide

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Chemical information

Composition
Formula: C18H14N4O3S2 / Number of atoms: 41 / Formula weight: 398.459 / Formal charge: 0
Others

1ke8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LS4 / Model coordinates PDB-ID: 1KE8
History
Create componentNov 19, 2001
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=S(=O)(Nc1nccs1)c4ccc(N/C=C3/c2ccccc2NC3=O)cc4
CACTVS 3.341O=C1Nc2ccccc2C1=CNc3ccc(cc3)[S](=O)(=O)Nc4sccn4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=CNc3ccc(cc3)S(=O)(=O)Nc4nccs4)C(=O)N2

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SMILES CANONICAL

CACTVS 3.341O=C\1Nc2ccccc2C\1=C/Nc3ccc(cc3)[S](=O)(=O)Nc4sccn4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)/C(=C/Nc3ccc(cc3)S(=O)(=O)Nc4nccs4)/C(=O)N2

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InChI

InChI 1.03InChI=1S/C18H14N4O3S2/c23-17-15(14-3-1-2-4-16(14)21-17)11-20-12-5-7-13(8-6-12)27(24,25)22-18-19-9-10-26-18/h1-11,20H,(H,19,22)(H,21,23)/b15-11-

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InChIKey

InChI 1.03BOMPRXSVSIPRDT-PTNGSMBKSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}-N-1,3-thiazol-2-ylbenzenesulfonamide
OpenEye OEToolkits 1.5.04-[[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-1ke8:
CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE

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