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- ChemComp-956: 1-methyl-2-oxo-4-[4-(thiophen-2-ylcarbonyl)piperazin-1-yl]-1,2-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: 956
NameName: 1-methyl-2-oxo-4-[4-(thiophen-2-ylcarbonyl)piperazin-1-yl]-1,2-dihydroquinoline-3-carbonitrile

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Chemical information

Composition
Formula: C20H18N4O2S / Number of atoms: 45 / Formula weight: 378.448 / Formal charge: 0
Others

3l5t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 956 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L5T
History
Create componentJan 6, 2010
Modify aromatic flagJun 4, 2011
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

CACTVS 3.352CN1C(=O)C(=C(N2CCN(CC2)C(=O)c3sccc3)c4ccccc14)C#N
OpenEye OEToolkits 1.7.0CN1c2ccccc2C(=C(C1=O)C#N)N3CCN(CC3)C(=O)c4cccs4

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SMILES CANONICAL

CACTVS 3.352CN1C(=O)C(=C(N2CCN(CC2)C(=O)c3sccc3)c4ccccc14)C#N
OpenEye OEToolkits 1.7.0CN1c2ccccc2C(=C(C1=O)C#N)N3CCN(CC3)C(=O)c4cccs4

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InChI

InChI 1.03InChI=1S/C20H18N4O2S/c1-22-16-6-3-2-5-14(16)18(15(13-21)19(22)25)23-8-10-24(11-9-23)20(26)17-7-4-12-27-17/h2-7,12H,8-11H2,1H3

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InChIKey

InChI 1.03GGGJOEPOPVIHEK-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.11-methyl-2-oxo-4-(4-thiophen-2-ylcarbonylpiperazin-1-yl)quinoline-3-carbonitrile

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PDB entries

Showing all 1 items

PDB-3l5t:
Crystal structure of macrophage migration inhibitory factor (MIF) with thiophenepiperazinylquinolinone inhibitor at 1.86A resolution

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