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2UN

Summary
Name:{4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL]PHENYL}SULFAMIC ACID
Formula:C19 H21 N O7 S
Formal charge:0
Formula weight:407.438 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04{4-[2-benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid
OpenEye OEToolkits1.5.0[4-[3-methoxy-2-methoxycarbonyl-3-oxo-2-(phenylmethyl)propyl]phenyl]sulfamic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(O)Nc1ccc(cc1)CC(C(=O)OC)(C(=O)OC)Cc2ccccc2
SMILES_CANONICALCACTVS3.341COC(=O)C(Cc1ccccc1)(Cc2ccc(N[S](O)(=O)=O)cc2)C(=O)OC
SMILESCACTVS3.341COC(=O)C(Cc1ccccc1)(Cc2ccc(N[S](O)(=O)=O)cc2)C(=O)OC
SMILES_CANONICALOpenEye OEToolkits1.5.0COC(=O)C(Cc1ccccc1)(Cc2ccc(cc2)NS(=O)(=O)O)C(=O)OC
SMILESOpenEye OEToolkits1.5.0COC(=O)C(Cc1ccccc1)(Cc2ccc(cc2)NS(=O)(=O)O)C(=O)OC
InChIInChI1.03InChI=1S/C19H21NO7S/c1-26-17(21)19(18(22)27-2,12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)20-28(23,24)25/h3-11,20H,12-13H2,1-2H3,(H,23,24,25)
InChIKeyInChI1.03SUACYXRSGYYBGT-UHFFFAOYSA-N

221051

PDB entries from 2024-06-12

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