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SummaryGeometryRelated PDB entries

UL8

Summary
Name:~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-[(1~{S})-1-phenylethoxy]benzamide
Formula:C20 H22 N4 O2
Formal charge:0
Formula weight:350.414 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-[(1~{S})-1-phenylethoxy]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C20H22N4O2/c1-4-21-20(25)16-10-11-19(17(12-16)18-13-24(3)23-22-18)26-14(2)15-8-6-5-7-9-15/h5-14H,4H2,1-3H3,(H,21,25)/t14-/m0/s1
InChIKeyInChI1.03VZVLEUYPQRNNJB-AWEZNQCLSA-N
SMILES_CANONICALCACTVS3.385CCNC(=O)c1ccc(O[C@@H](C)c2ccccc2)c(c1)c3cn(C)nn3
SMILESCACTVS3.385CCNC(=O)c1ccc(O[CH](C)c2ccccc2)c(c1)c3cn(C)nn3
SMILES_CANONICALOpenEye OEToolkits2.0.7CCNC(=O)c1ccc(c(c1)c2cn(nn2)C)O[C@@H](C)c3ccccc3
SMILESOpenEye OEToolkits2.0.7CCNC(=O)c1ccc(c(c1)c2cn(nn2)C)OC(C)c3ccccc3

223790

PDB entries from 2024-08-14

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