Q62

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Summary

Name:~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-6-(prop-2-ynylamino)hexyl]-2,3-bis(oxidanyl)benzamide
Formula:C23 H25 N3 O7
Formal charge:0
Molecular weight:455.461 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-6-(prop-2-ynylamino)hexyl]-2,3-bis(oxidanyl)benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C23H25N3O7/c1-2-12-24-23(33)16(26-22(32)15-8-6-11-18(28)20(15)30)9-3-4-13-25-21(31)14-7-5-10-17(27)19(14)29/h1,5-8,10-11,16,27-30H,3-4,9,12-13H2,(H,24,33)(H,25,31)(H,26,32)/t16-/m0/s1
InChIKeyInChI1.03PCGZMSMZUKWVQZ-INIZCTEOSA-N
SMILES_CANONICALCACTVS3.385Oc1cccc(C(=O)NCCCC[C@H](NC(=O)c2cccc(O)c2O)C(=O)NCC#C)c1O
SMILESCACTVS3.385Oc1cccc(C(=O)NCCCC[CH](NC(=O)c2cccc(O)c2O)C(=O)NCC#C)c1O
SMILES_CANONICALOpenEye OEToolkits2.0.7C#CCNC(=O)[C@H](CCCCNC(=O)c1cccc(c1O)O)NC(=O)c2cccc(c2O)O
SMILESOpenEye OEToolkits2.0.7C#CCNC(=O)C(CCCCNC(=O)c1cccc(c1O)O)NC(=O)c2cccc(c2O)O
167518
PDB entries from 2020-08-12