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- ChemComp-DJM: 2-{[1-(3,5-dimethylphenyl)-1H-imidazol-2-yl]sulfanyl}-N-hydroxyac... -

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Basic information

EntryDatabase: PDB chemical components / ID: DJM
NameName: 2-{[1-(3,5-dimethylphenyl)-1H-imidazol-2-yl]sulfanyl}-N-hydroxyacetamide

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Chemical information

Composition
Formula: C13H15N3O2S / Number of atoms: 34 / Formula weight: 277.342 / Formal charge: 0
Others

6bep
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DJM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BEP
History
Create componentOct 27, 2017
Initial releaseDec 23, 2020
External linksUniChem / ChemSpider / 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 12.01Cc1cc(cc(c1)C)n2ccnc2SCC(=O)NO
CACTVS 3.385Cc1cc(C)cc(c1)n2ccnc2SCC(=O)NO
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1)n2ccnc2SCC(=O)NO)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(C)cc(c1)n2ccnc2SCC(=O)NO
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1)n2ccnc2SCC(=O)NO)C

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InChI

InChI 1.03InChI=1S/C13H15N3O2S/c1-9-5-10(2)7-11(6-9)16-4-3-14-13(16)19-8-12(17)15-18/h3-7,18H,8H2,1-2H3,(H,15,17)

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InChIKey

InChI 1.03KKPWLEDZKPGXQJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[1-(3,5-dimethylphenyl)-1H-imidazol-2-yl]sulfanyl}-N-hydroxyacetamide
OpenEye OEToolkits 2.0.62-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-~{N}-oxidanyl-ethanamide

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PDB entries

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PDB-6zja:
Helicobacter pylori urease with inhibitor bound in the active site

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