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SummaryGeometryRelated PDB entries

50J

Summary
Name:3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}-N-[4-(methylcarbamoyl)phenyl]benzamide
Formula:C29 H26 N6 O4
Formal charge:0
Formula weight:522.555 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}-N-[4-(methylcarbamoyl)phenyl]benzamide
OpenEye OEToolkits1.9.23-[8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl]-N-[4-(methylcarbamoyl)phenyl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CNC(=O)c1ccc(cc1)NC(c2cc(ccc2)c5cn3ccnc3c(Nc4ccc(c(c4)OC)OC)n5)=O
InChIInChI1.03InChI=1S/C29H26N6O4/c1-30-28(36)18-7-9-21(10-8-18)33-29(37)20-6-4-5-19(15-20)23-17-35-14-13-31-27(35)26(34-23)32-22-11-12-24(38-2)25(16-22)39-3/h4-17H,1-3H3,(H,30,36)(H,32,34)(H,33,37)
InChIKeyInChI1.03OZJUQJCHSOXJDE-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)c1ccc(NC(=O)c2cccc(c2)c3cn4ccnc4c(Nc5ccc(OC)c(OC)c5)n3)cc1
SMILESCACTVS3.385CNC(=O)c1ccc(NC(=O)c2cccc(c2)c3cn4ccnc4c(Nc5ccc(OC)c(OC)c5)n3)cc1
SMILES_CANONICALOpenEye OEToolkits1.9.2CNC(=O)c1ccc(cc1)NC(=O)c2cccc(c2)c3cn4ccnc4c(n3)Nc5ccc(c(c5)OC)OC
SMILESOpenEye OEToolkits1.9.2CNC(=O)c1ccc(cc1)NC(=O)c2cccc(c2)c3cn4ccnc4c(n3)Nc5ccc(c(c5)OC)OC

221716

PDB entries from 2024-06-26

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