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- ChemComp-1TB: METHYL 2-[4-METHOXY-6-METHYL-1,3,5-TRAZIN-2-YL(METHYL)CARBAMOYLSU... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1TB
NameName: methyl 2-[4-methoxy-6-methyl-1,3,5-trazin-2-yl(methyl)carbamoylsulfamoyl]benzoate
Synonyms: TRIBENURON METHYL

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Chemical information

Composition
Formula: C15H17N5O6S / Number of atoms: 44 / Formula weight: 395.39 / Formal charge: 0
Others

1t9a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1TB / Model coordinates PDB-ID: 1T9A
History
Create componentJul 1, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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

ACDLabs 10.04O=C(OC)c1ccccc1S(=O)(=O)NC(=O)N(c2nc(nc(OC)n2)C)C
CACTVS 3.341COC(=O)c1ccccc1[S](=O)(=O)NC(=O)N(C)c2nc(C)nc(OC)n2
OpenEye OEToolkits 1.5.0Cc1nc(nc(n1)OC)N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)OC

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SMILES CANONICAL

CACTVS 3.341COC(=O)c1ccccc1[S](=O)(=O)NC(=O)N(C)c2nc(C)nc(OC)n2
OpenEye OEToolkits 1.5.0Cc1nc(nc(n1)OC)N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)OC

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InChI

InChI 1.03InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)

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InChIKey

InChI 1.03VLCQZHSMCYCDJL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]sulfamoyl}benzoate
OpenEye OEToolkits 1.5.0methyl 2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methyl-carbamoyl]sulfamoyl]benzoate

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PDB entries

Showing all 3 items

PDB-1t9a:
Crystal structure of yeast acetohydroxyacid synthase in complex with a sulfonylurea herbicide, tribenuron methyl

PDB-1yi1:
Crystal structure of Arabidopsis thaliana Acetohydroxyacid synthase In Complex With A Sulfonylurea Herbicide, Tribenuron methyl

PDB-8ivt:
crystal structure of SulE mutant

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