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- ChemComp-PXD: 2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: PXD
NameName: 2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
Synonyms: Penoxsulam

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Chemical information

Composition
Formula: C16H14F5N5O5S / Number of atoms: 46 / Formula weight: 483.37 / Formal charge: 0
Others

4qha
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PXD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QHA
History
Create componentJun 5, 2014
Initial releaseFeb 14, 2018
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / Nikkaji / 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 12.01FC(F)(F)c1cccc(OCC(F)F)c1S(=O)(=O)Nc2nc3c(OC)cnc(OC)n3n2
CACTVS 3.385COc1cnc(OC)n2nc(N[S](=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12
OpenEye OEToolkits 1.7.6COc1cnc(n2c1nc(n2)NS(=O)(=O)c3c(cccc3OCC(F)F)C(F)(F)F)OC

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SMILES CANONICAL

CACTVS 3.385COc1cnc(OC)n2nc(N[S](=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12
OpenEye OEToolkits 1.7.6COc1cnc(n2c1nc(n2)NS(=O)(=O)c3c(cccc3OCC(F)F)C(F)(F)F)OC

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InChI

InChI 1.03InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)

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InChIKey

InChI 1.03SYJGKVOENHZYMQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(2,2-difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
OpenEye OEToolkits 1.7.62-[2,2-bis(fluoranyl)ethoxy]-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide

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PDB entries

Showing all 3 items

PDB-5wj1:
Crystal structure of Arabidopsis thaliana acetohydroxyacid synthase in complex with a triazolopyrimidine herbicide, penoxsulam

PDB-5wkc:
Saccharomyces cerevisiae acetohydroxyacid synthase in complex with the herbicide penoxsulam

PDB-6deq:
Crystal structure of Candida albicans acetohydroxyacid synthase in complex with the herbicide penoxsulam

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