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SummaryGeometryRelated PDB entries

TPB

Summary
Name:4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO]-BENZONITRILE
Formula:C20 H19 N5
Formal charge:0
Formula weight:329.398 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.044-({4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl}amino)benzonitrile
OpenEye OEToolkits1.5.04-[[4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl]amino]benzonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04N#Cc1ccc(cc1)Nc2nc(ccn2)Nc3c(cc(cc3C)C)C
SMILES_CANONICALCACTVS3.341Cc1cc(C)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(C)c1
SMILESCACTVS3.341Cc1cc(C)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(C)c1
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1cc(c(c(c1)C)Nc2ccnc(n2)Nc3ccc(cc3)C#N)C
SMILESOpenEye OEToolkits1.5.0Cc1cc(c(c(c1)C)Nc2ccnc(n2)Nc3ccc(cc3)C#N)C
InChIInChI1.03InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyInChI1.03ILAYIAGXTHKHNT-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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