MWT

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Summary

Name:1-[2-[5-[4-(4-azanylbutyl)-3-methyl-1,2,3-triazol-3-ium-1-yl]-2-[4-(2-phenylethyl)-1,3-thiazol-2-yl]phenoxy]ethyl]imidazolidin-2-one
Formula:C29 H36 N7 O2 S
Formal charge:1
Molecular weight:546.707 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.71-[2-[5-[4-(4-azanylbutyl)-3-methyl-1,2,3-triazol-3-ium-1-yl]-2-[4-(2-phenylethyl)-1,3-thiazol-2-yl]phenoxy]ethyl]imidazolidin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C29H35N7O2S/c1-34-25(9-5-6-14-30)20-36(33-34)24-12-13-26(27(19-24)38-18-17-35-16-15-31-29(35)37)28-32-23(21-39-28)11-10-22-7-3-2-4-8-22/h2-4,7-8,12-13,19-21H,5-6,9-11,14-18,30H2,1H3/p+1
InChIKeyInChI1.03OPGOAZPEMDHEOI-UHFFFAOYSA-O
SMILES_CANONICALCACTVS3.385C[n+]1nn(cc1CCCCN)c2ccc(c(OCCN3CCNC3=O)c2)c4scc(CCc5ccccc5)n4
SMILESCACTVS3.385C[n+]1nn(cc1CCCCN)c2ccc(c(OCCN3CCNC3=O)c2)c4scc(CCc5ccccc5)n4
SMILES_CANONICALOpenEye OEToolkits2.0.7C[n+]1c(cn(n1)c2ccc(c(c2)OCCN3CCNC3=O)c4nc(cs4)CCc5ccccc5)CCCCN
SMILESOpenEye OEToolkits2.0.7C[n+]1c(cn(n1)c2ccc(c(c2)OCCN3CCNC3=O)c4nc(cs4)CCc5ccccc5)CCCCN
171916
PDB entries from 2020-12-02