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J04

Summary
Name:7-methoxy-6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium
Formula:C20 H23 N2 O7 S
Formal charge:1
Formula weight:435.471 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.017-methoxy-6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium
OpenEye OEToolkits2.0.6[7-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium-6-yl] sulfamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01COc1c(OC)c(OC)cc(c1)C[n+]2ccc3cc(c(cc3c2)OC)OS(N)(=O)=O
InChIInChI1.03InChI=1S/C20H23N2O7S/c1-25-16-10-15-12-22(6-5-14(15)9-17(16)29-30(21,23)24)11-13-7-18(26-2)20(28-4)19(8-13)27-3/h5-10,12H,11H2,1-4H3,(H2,21,23,24)/q+1
InChIKeyInChI1.03PYOXNDQOQYGSNQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc2c[n+](Cc3cc(OC)c(OC)c(OC)c3)ccc2cc1O[S](N)(=O)=O
SMILESCACTVS3.385COc1cc2c[n+](Cc3cc(OC)c(OC)c(OC)c3)ccc2cc1O[S](N)(=O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6COc1cc(cc(c1OC)OC)C[n+]2ccc3cc(c(cc3c2)OC)OS(=O)(=O)N
SMILESOpenEye OEToolkits2.0.6COc1cc(cc(c1OC)OC)C[n+]2ccc3cc(c(cc3c2)OC)OS(=O)(=O)N

217705

PDB entries from 2024-03-27

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