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SummaryGeometryRelated PDB entries

IKH

Summary
Name:{(4S)-2-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl}methanol
Formula:C20 H17 N5 O
Formal charge:0
Formula weight:343.382 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{(4S)-2-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl}methanol
OpenEye OEToolkits2.0.7[2-methyl-6-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl]methanol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cn1cc(nc1C#Cc1ccc2nc(C)c(CO)n2n1)c1ccccc1
InChIInChI1.03InChI=1S/C20H17N5O/c1-14-18(13-26)25-20(21-14)11-9-16(23-25)8-10-19-22-17(12-24(19)2)15-6-4-3-5-7-15/h3-7,9,11-12,26H,13H2,1-2H3
InChIKeyInChI1.03DJYHFAKYAJKFJK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1cc(nc1C#Cc2ccc3nc(C)c(CO)n3n2)c4ccccc4
SMILESCACTVS3.385Cn1cc(nc1C#Cc2ccc3nc(C)c(CO)n3n2)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(n2c(n1)ccc(n2)C#Cc3nc(cn3C)c4ccccc4)CO
SMILESOpenEye OEToolkits2.0.7Cc1c(n2c(n1)ccc(n2)C#Cc3nc(cn3C)c4ccccc4)CO

221051

PDB entries from 2024-06-12

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