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- ChemComp-K03: N,N-DIETHYL-5,5-DIMETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TET... -

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Basic information

EntryDatabase: PDB chemical components / ID: K03
NameName: N,N-diethyl-5,5-dimethyl-2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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Chemical information

Composition
Formula: C20H26N2O2S2 / Number of atoms: 52 / Formula weight: 390.563 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: K03 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentApr 10, 2007
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=C(c1c3c(sc1NC(=O)c2sccc2)CCC(C3)(C)C)N(CC)CC
CACTVS 3.341CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CCC(C)(C)Cc13
OpenEye OEToolkits 1.5.0CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCC(C2)(C)C

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SMILES CANONICAL

CACTVS 3.341CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CCC(C)(C)Cc13
OpenEye OEToolkits 1.5.0CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCC(C2)(C)C

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InChI

InChI 1.03InChI=1S/C20H26N2O2S2/c1-5-22(6-2)19(24)16-13-12-20(3,4)10-9-14(13)26-18(16)21-17(23)15-8-7-11-25-15/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,21,23)

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InChIKey

InChI 1.03BCQPPORYBRTCLZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N,N-diethyl-5,5-dimethyl-2-[(thiophen-2-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
OpenEye OEToolkits 1.5.0N,N-diethyl-5,5-dimethyl-2-(thiophen-2-ylcarbonylamino)-6,7-dihydro-4H-1-benzothiophene-3-carboxamide

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PDB entries

Showing all 1 items

PDB-2uym:
Crystal structure of KSP in complex with ADP and thiophene containing inhibitor 37

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