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- ChemComp-KT6: 4,5-bis(chloranyl)-N-(2-hydroxyethyl)-2-sulfanyl-benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: KT6
NameName: 4,5-bis(chloranyl)-N-(2-hydroxyethyl)-2-sulfanyl-benzamide
Synonyms: 5,6-Dichloro-2-(2-hydroxyethyl)-1,2-benzisothiazol-3-one (reacted form of)

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Chemical information

Composition
Formula: C9H9Cl2NO2S / Number of atoms: 24 / Formula weight: 266.144 / Formal charge: 0
Others

8a1k

Type: non-polymer / PDB classification: HETAIN / Three letter code: KT6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A1K
History
Create componentJun 7, 2022
Modify synonymsJun 7, 2022
Modify descriptorAug 22, 2022
Initial releaseJun 14, 2023
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 3.385OCCNC(=O)c1cc(Cl)c(Cl)cc1S
OpenEye OEToolkits 2.0.7c1c(c(cc(c1Cl)Cl)S)C(=O)NCCO

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SMILES CANONICAL

CACTVS 3.385OCCNC(=O)c1cc(Cl)c(Cl)cc1S
OpenEye OEToolkits 2.0.7c1c(c(cc(c1Cl)Cl)S)C(=O)NCCO

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InChI

InChI 1.06InChI=1S/C9H9Cl2NO2S/c10-6-3-5(8(15)4-7(6)11)9(14)12-1-2-13/h3-4,13,15H,1-2H2,(H,12,14)

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InChIKey

InChI 1.06QAWZKMJXXMSMKK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8a1k:
Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with ebsulfur analogue 15

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