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U0A

Summary
Name:11-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
Formula:C22 H19 N3 O4 S2
Formal charge:0
Formula weight:453.534 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.0111-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
OpenEye OEToolkits2.0.76-oxidanylidene-~{N}-[2-(4-sulfamoylphenyl)ethyl]-5~{H}-benzo[b][1,4]benzothiazepine-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c14c(cc(cc1)C(=O)NCCc2ccc(cc2)S(N)(=O)=O)NC(c3ccccc3S4)=O
InChIInChI1.03InChI=1S/C22H19N3O4S2/c23-31(28,29)16-8-5-14(6-9-16)11-12-24-21(26)15-7-10-20-18(13-15)25-22(27)17-3-1-2-4-19(17)30-20/h1-10,13H,11-12H2,(H,24,26)(H,25,27)(H2,23,28,29)
InChIKeyInChI1.03SRCNZFOQRLDOBM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385N[S](=O)(=O)c1ccc(CCNC(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2)cc1
SMILESCACTVS3.385N[S](=O)(=O)c1ccc(CCNC(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)C(=O)Nc3cc(ccc3S2)C(=O)NCCc4ccc(cc4)S(=O)(=O)N
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)C(=O)Nc3cc(ccc3S2)C(=O)NCCc4ccc(cc4)S(=O)(=O)N

223532

PDB entries from 2024-08-07

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