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- ChemComp-46K: N-[(4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-yli... -

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Basic information

EntryDatabase: PDB chemical components / ID: 46K
NameName: N-[(4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide

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Chemical information

Composition
Formula: C18H14N4O4S2 / Number of atoms: 42 / Formula weight: 414.458 / Formal charge: 0
Others

3sqt
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 46K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SQT
History
Create componentJul 13, 2011
Initial releaseMay 8, 2013
External linksUniChem / ChemSpider / ChEMBL / PubChem_TPharma / SureChEMBL / 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=C(NS(=O)(=O)c1ccc(cc1)N\C=C2/C(=O)Nc4c2c3scnc3cc4)C
CACTVS 3.370CC(=O)N[S](=O)(=O)c1ccc(NC=C2C(=O)Nc3ccc4ncsc4c23)cc1
OpenEye OEToolkits 1.7.2CC(=O)NS(=O)(=O)c1ccc(cc1)NC=C2c3c(ccc4c3scn4)NC2=O

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SMILES CANONICAL

CACTVS 3.370CC(=O)N[S](=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccc4ncsc4c23)cc1
OpenEye OEToolkits 1.7.2CC(=O)NS(=O)(=O)c1ccc(cc1)N/C=C\2/c3c(ccc4c3scn4)NC2=O

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InChI

InChI 1.03InChI=1S/C18H14N4O4S2/c1-10(23)22-28(25,26)12-4-2-11(3-5-12)19-8-13-16-14(21-18(13)24)6-7-15-17(16)27-9-20-15/h2-9,19H,1H3,(H,21,24)(H,22,23)/b13-8-

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InChIKey

InChI 1.03HSTYENZAXRTDNP-JYRVWZFOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide
OpenEye OEToolkits 1.7.2N-[4-[[(Z)-(7-oxidanylidene-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)methyl]amino]phenyl]sulfonylethanamide

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PDB entries

Showing all 1 items

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

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