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- ChemComp-6QK: 2-chloranyl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 6QK
NameName: 2-chloranyl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-benzoic acid

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Chemical information

Composition
Formula: C13H11ClN2O4S / Number of atoms: 32 / Formula weight: 326.755 / Formal charge: 0
Others

5k2o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6QK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K2O
History
Create componentMay 24, 2016
Other modificationJun 2, 2016
Initial releaseFeb 8, 2017
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 3.385COc1cc(OC)nc(Sc2cccc(Cl)c2C(O)=O)n1
OpenEye OEToolkits 2.0.5COc1cc(nc(n1)Sc2cccc(c2C(=O)O)Cl)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc(OC)nc(Sc2cccc(Cl)c2C(O)=O)n1
OpenEye OEToolkits 2.0.5COc1cc(nc(n1)Sc2cccc(c2C(=O)O)Cl)OC

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InChI

InChI 1.03InChI=1S/C13H11ClN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)

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InChIKey

InChI 1.03QEGVVEOAVNHRAA-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.52-chloranyl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-benzoic acid

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PDB entries

Showing all 1 items

PDB-5k2o:
Crystal structure of Arabidopsis thaliana acetohydroxyacid synthase in complex with a pyrimidinyl-benzoate herbicide, pyrithiobac

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