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- ChemComp-K01: N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BEN... -

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Basic information

EntryDatabase: PDB chemical components / ID: K01
NameName: N,N-diethyl-2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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Chemical information

Composition
Formula: C18H22N2O2S2 / Number of atoms: 46 / Formula weight: 362.509 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: K01 / Ideal coordinates details: Corina V3.40
History
Create componentApr 26, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / DrugBank / Nikkaji / 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)CCCC3)N(CC)CC
CACTVS 3.341CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CCCCc13
OpenEye OEToolkits 1.5.0CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCCC2

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SMILES CANONICAL

CACTVS 3.341CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CCCCc13
OpenEye OEToolkits 1.5.0CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCCC2

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InChI

InChI 1.03InChI=1S/C18H22N2O2S2/c1-3-20(4-2)18(22)15-12-8-5-6-9-13(12)24-17(15)19-16(21)14-10-7-11-23-14/h7,10-11H,3-6,8-9H2,1-2H3,(H,19,21)

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InChIKey

InChI 1.03NZTHBWHANVWSRX-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2pg2:
Crystal structure of KSP in complex with ADP and thiophene containing inhibitor 15

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