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- ChemComp-K02: (5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,... -

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Basic information

EntryDatabase: PDB chemical components / ID: K02
NameName: (5R)-N,N-diethyl-5-methyl-2-[(thiophen-2-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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Chemical information

Composition
Formula: C19H24N2O2S2 / Number of atoms: 49 / Formula weight: 376.536 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: K02 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentApr 7, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04O=C(c1c3c(sc1NC(=O)c2sccc2)CCC(C3)C)N(CC)CC
CACTVS 3.341CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CC[CH](C)Cc13
OpenEye OEToolkits 1.5.0CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCC(C2)C

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SMILES CANONICAL

CACTVS 3.341CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CC[C@@H](C)Cc13
OpenEye OEToolkits 1.5.0CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CC[C@H](C2)C

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InChI

InChI 1.03InChI=1S/C19H24N2O2S2/c1-4-21(5-2)19(23)16-13-11-12(3)8-9-14(13)25-18(16)20-17(22)15-7-6-10-24-15/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,22)/t12-/m1/s1

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InChIKey

InChI 1.03UQKSYQYWUHUIEH-GFCCVEGCSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2uyi:
Crystal structure of KSP in complex with ADP and thiophene containing inhibitor 33

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