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- ChemComp-6R4: methyl 2-[(4-methyl-5-oxidanylidene-3-propoxy-1,2,4-triazol-1-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6R4
NameName: methyl 2-[(4-methyl-5-oxidanylidene-3-propoxy-1,2,4-triazol-1-yl)carbonylsulfamoyl]benzoate
Synonyms: Propoxycarbazone

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Chemical information

Composition
Formula: C15H18N4O7S / Number of atoms: 45 / Formula weight: 398.391 / Formal charge: 0
Others

5k6t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6R4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K6T
History
Create componentMay 27, 2016
Other modificationJun 2, 2016
Initial releaseFeb 8, 2017
Modify synonymsMay 24, 2018
Modify synonymsJun 5, 2020
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 3.385CCCOC1=NN(C(=O)N[S](=O)(=O)c2ccccc2C(=O)OC)C(=O)N1C
OpenEye OEToolkits 2.0.5CCCOC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)c2ccccc2C(=O)OC

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SMILES CANONICAL

CACTVS 3.385CCCOC1=NN(C(=O)N[S](=O)(=O)c2ccccc2C(=O)OC)C(=O)N1C
OpenEye OEToolkits 2.0.5CCCOC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)c2ccccc2C(=O)OC

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InChI

InChI 1.03InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21)

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InChIKey

InChI 1.03JTHMVYBOQLDDIY-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-5k6t:
Crystal structure of Arabidopsis thaliana acetohydroxyacid synthase in complex with a sulfonylamino-carbonyl-triazolinone herbicide, propoxycarbazone-sodium

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

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