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1TB

Summary
Name:METHYL 2-[4-METHOXY-6-METHYL-1,3,5-TRAZIN-2-YL(METHYL)CARBAMOYLSULFAMOYL]BENZOATE
Synonyms:TRIBENURON METHYL
Formula:C15 H17 N5 O6 S
Formal charge:0
Formula weight:395.39 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04methyl 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]sulfamoyl}benzoate
OpenEye OEToolkits1.5.0methyl 2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methyl-carbamoyl]sulfamoyl]benzoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OC)c1ccccc1S(=O)(=O)NC(=O)N(c2nc(nc(OC)n2)C)C
SMILES_CANONICALCACTVS3.341COC(=O)c1ccccc1[S](=O)(=O)NC(=O)N(C)c2nc(C)nc(OC)n2
SMILESCACTVS3.341COC(=O)c1ccccc1[S](=O)(=O)NC(=O)N(C)c2nc(C)nc(OC)n2
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1nc(nc(n1)OC)N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)OC
SMILESOpenEye OEToolkits1.5.0Cc1nc(nc(n1)OC)N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)OC
InChIInChI1.03InChI=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)
InChIKeyInChI1.03VLCQZHSMCYCDJL-UHFFFAOYSA-N

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PDB entries from 2024-07-17

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