Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

6R4

Summary
Name:methyl 2-[(4-methyl-5-oxidanylidene-3-propoxy-1,2,4-triazol-1-yl)carbonylsulfamoyl]benzoate
Synonyms:Propoxycarbazone
Formula:C15 H18 N4 O7 S
Formal charge:0
Formula weight:398.391 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.5methyl 2-[(4-methyl-5-oxidanylidene-3-propoxy-1,2,4-triazol-1-yl)carbonylsulfamoyl]benzoate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=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)
InChIKeyInChI1.03JTHMVYBOQLDDIY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCCOC1=NN(C(=O)N[S](=O)(=O)c2ccccc2C(=O)OC)C(=O)N1C
SMILESCACTVS3.385CCCOC1=NN(C(=O)N[S](=O)(=O)c2ccccc2C(=O)OC)C(=O)N1C
SMILES_CANONICALOpenEye OEToolkits2.0.5CCCOC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)c2ccccc2C(=O)OC
SMILESOpenEye OEToolkits2.0.5CCCOC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)c2ccccc2C(=O)OC

218853

PDB entries from 2024-04-24

PDB statisticsPDBj update infoContact PDBjnumon