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- ChemComp-KMY: 3-chlorobenzothiophene-2-carbohydroxamic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: KMY
NameName: 3-chlorobenzothiophene-2-carbohydroxamic acid

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Chemical information

Composition
Formula: C9H6ClNO2S / Number of atoms: 20 / Formula weight: 227.667 / Formal charge: 0
Others

4bz9

Type: non-polymer / PDB classification: HETAIN / Three letter code: KMY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BZ9
History
Create componentJul 24, 2013
Modify nameJul 24, 2013
Initial releaseAug 14, 2013
Other modificationApr 30, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01Clc1c2ccccc2sc1C(=O)NO
CACTVS 3.385ONC(=O)c1sc2ccccc2c1Cl
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c(s2)C(=O)NO)Cl

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SMILES CANONICAL

CACTVS 3.385ONC(=O)c1sc2ccccc2c1Cl
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c(s2)C(=O)NO)Cl

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InChI

InChI 1.03InChI=1S/C9H6ClNO2S/c10-7-5-3-1-2-4-6(5)14-8(7)9(12)11-13/h1-4,13H,(H,11,12)

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InChIKey

InChI 1.03HRXULFWGEYSULN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-chloro-N-hydroxy-1-benzothiophene-2-carboxamide
OpenEye OEToolkits 1.7.63-chloranyl-N-oxidanyl-1-benzothiophene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4bz9:
Crystal structure of Schistosoma mansoni HDAC8 complexed with J1075

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