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- ChemComp-J4Q: 4-[(2-methylsulfonylimidazol-1-yl)methyl]-1,3-thiazole -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: J4Q
NameName: 4-[(2-methylsulfonylimidazol-1-yl)methyl]-1,3-thiazole

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Chemical information

Composition
Formula: C8H9N3O2S2 / Number of atoms: 24 / Formula weight: 243.306 / Formal charge: 0
Others

6qje

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J4Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QJE
History
Create componentJan 24, 2019
Initial releaseFeb 27, 2019
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

CACTVS 3.385C[S](=O)(=O)c1nccn1Cc2cscn2
OpenEye OEToolkits 2.0.6CS(=O)(=O)c1nccn1Cc2cscn2

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)c1nccn1Cc2cscn2
OpenEye OEToolkits 2.0.6CS(=O)(=O)c1nccn1Cc2cscn2

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InChI

InChI 1.03InChI=1S/C8H9N3O2S2/c1-15(12,13)8-9-2-3-11(8)4-7-5-14-6-10-7/h2-3,5-6H,4H2,1H3

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InChIKey

InChI 1.03DWPGGNJRLYKHCD-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-5qrd:
PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z1328968520

PDB-6qje:
Structure of human galactokinase 1 bound with 4-{[2-(Methylsulfonyl)-1H-imidazol-1-yl]methyl}-1,3-thiazole

PDB-7h2c:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1328968520

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