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- ChemComp-0K7: 2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 0K7
NameName: 2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid / Synonyms: MO07123

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Chemical information

Composition
Formula: C11H9NO2S / Number of atoms: 24 / Formula weight: 219.26 / Formal charge: 0
Others

4dhl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0K7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DHL
History
Create componentJan 30, 2012
Initial releaseDec 7, 2012
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / 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 12.01O=C(O)c1nc(sc1)c2ccc(cc2)C
CACTVS 3.370Cc1ccc(cc1)c2scc(n2)C(O)=O
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)c2nc(cs2)C(=O)O

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SMILES CANONICAL

CACTVS 3.370Cc1ccc(cc1)c2scc(n2)C(O)=O
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)c2nc(cs2)C(=O)O

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InChI

InChI 1.03InChI=1S/C11H9NO2S/c1-7-2-4-8(5-3-7)10-12-9(6-15-10)11(13)14/h2-6H,1H3,(H,13,14)

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InChIKey

InChI 1.03MTVWIZYQYPRZGZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
OpenEye OEToolkits 1.7.62-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4dhl:
Crystal structure of red kidney bean purple acid phosphatase in complex with Maybridge fragment MO07123

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