MUQ

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Summary

Name:4-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(4-methoxy-2-oxidanyl-phenyl)phenyl]sulfonylamino]propanoyl]-~{N}-methyl-piperazine-1-carboxamide
Formula:C29 H34 N6 O6 S
Formal charge:0
Molecular weight:594.682 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.74-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(4-methoxy-2-oxidanyl-phenyl)phenyl]sulfonylamino]propanoyl]-~{N}-methyl-piperazine-1-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C29H34N6O6S/c1-32-29(38)35-13-11-34(12-14-35)28(37)25(16-19-5-3-7-21(15-19)27(30)31)33-42(39,40)23-8-4-6-20(17-23)24-10-9-22(41-2)18-26(24)36/h3-10,15,17-18,25,33,36H,11-14,16H2,1-2H3,(H3,30,31)(H,32,38)/t25-/m0/s1
InChIKeyInChI1.03YIECQHSXDOLVBZ-VWLOTQADSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(OC)cc4O
SMILESCACTVS3.385CNC(=O)N1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(OC)cc4O
SMILES_CANONICALOpenEye OEToolkits2.0.7[H]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2CCN(CC2)C(=O)NC)NS(=O)(=O)c3cccc(c3)c4ccc(cc4O)OC)/N
SMILESOpenEye OEToolkits2.0.7CNC(=O)N1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(c3)c4ccc(cc4O)OC
171916
PDB entries from 2020-12-02