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- ChemComp-GQW: ~{N}-[2-chloranyl-5-(oxidanylcarbamoyl)phenyl]-1-benzothiophene-7... -

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Basic information

EntryDatabase: PDB chemical components / ID: GQW
NameName: ~{N}-[2-chloranyl-5-(oxidanylcarbamoyl)phenyl]-1-benzothiophene-7-carboxamide

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Chemical information

Composition
Formula: C16H11ClN2O3S / Number of atoms: 34 / Formula weight: 346.788 / Formal charge: 0
Others

6hti

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GQW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HTI
History
Create componentOct 4, 2018
Initial releaseOct 31, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385ONC(=O)c1ccc(Cl)c(NC(=O)c2cccc3ccsc23)c1
OpenEye OEToolkits 2.0.6c1cc2ccsc2c(c1)C(=O)Nc3cc(ccc3Cl)C(=O)NO

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SMILES CANONICAL

CACTVS 3.385ONC(=O)c1ccc(Cl)c(NC(=O)c2cccc3ccsc23)c1
OpenEye OEToolkits 2.0.6c1cc2ccsc2c(c1)C(=O)Nc3cc(ccc3Cl)C(=O)NO

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InChI

InChI 1.03InChI=1S/C16H11ClN2O3S/c17-12-5-4-10(15(20)19-22)8-13(12)18-16(21)11-3-1-2-9-6-7-23-14(9)11/h1-8,22H,(H,18,21)(H,19,20)

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InChIKey

InChI 1.03FRUVCGVXUWSDQY-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[2-chloranyl-5-(oxidanylcarbamoyl)phenyl]-1-benzothiophene-7-carboxamide

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PDB entries

Showing all 1 items

PDB-6hti:
Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 6

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