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SummaryGeometryRelated PDB entries

YEI

Summary
Name:~{N}-methyl-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxidanylidene-isoquinolin-2-yl]methyl]benzamide
Formula:C22 H19 N3 O3
Formal charge:0
Formula weight:373.405 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-methyl-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxidanylidene-isoquinolin-2-yl]methyl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C22H19N3O3/c1-14-20(13-28-24-14)16-6-7-19-17(11-16)8-9-25(22(19)27)12-15-4-3-5-18(10-15)21(26)23-2/h3-11,13H,12H2,1-2H3,(H,23,26)
InChIKeyInChI1.06MESNOQPYPMFBSZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)c1cccc(CN2C=Cc3cc(ccc3C2=O)c4conc4C)c1
SMILESCACTVS3.385CNC(=O)c1cccc(CN2C=Cc3cc(ccc3C2=O)c4conc4C)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(con1)c2ccc3c(c2)C=CN(C3=O)Cc4cccc(c4)C(=O)NC
SMILESOpenEye OEToolkits2.0.7Cc1c(con1)c2ccc3c(c2)C=CN(C3=O)Cc4cccc(c4)C(=O)NC

229564

PDB entries from 2025-01-01

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