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SummaryGeometryRelated PDB entries

A1I4Z

Summary
Name:4-[[[4-imidazol-1-yl-3-[1-[(4-methoxyphenyl)methyl]-3-methyl-pyrazol-4-yl]phenyl]methylamino]methyl]-~{N}-methyl-benzamide
Formula:C31 H32 N6 O2
Formal charge:0
Formula weight:520.625 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.74-[[[4-imidazol-1-yl-3-[1-[(4-methoxyphenyl)methyl]-3-methyl-pyrazol-4-yl]phenyl]methylamino]methyl]-~{N}-methyl-benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C31H32N6O2/c1-22-29(20-37(35-22)19-24-6-11-27(39-3)12-7-24)28-16-25(8-13-30(28)36-15-14-33-21-36)18-34-17-23-4-9-26(10-5-23)31(38)32-2/h4-16,20-21,34H,17-19H2,1-3H3,(H,32,38)
InChIKeyInChI1.06BOWNAJGILQQXOM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)c1ccc(CNCc2ccc(n3ccnc3)c(c2)c4cn(Cc5ccc(OC)cc5)nc4C)cc1
SMILESCACTVS3.385CNC(=O)c1ccc(CNCc2ccc(n3ccnc3)c(c2)c4cn(Cc5ccc(OC)cc5)nc4C)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(cn(n1)Cc2ccc(cc2)OC)c3cc(ccc3n4ccnc4)CNCc5ccc(cc5)C(=O)NC
SMILESOpenEye OEToolkits2.0.7Cc1c(cn(n1)Cc2ccc(cc2)OC)c3cc(ccc3n4ccnc4)CNCc5ccc(cc5)C(=O)NC

248335

PDB entries from 2026-01-28

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