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SummaryGeometryRelated PDB entries

A1B84

Summary
Name:(2S)-[(2,3-dihydro-1H-isoindol-5-yl)amino](isoquinolin-4-yl)acetonitrile
Formula:C19 H16 N4
Formal charge:0
Formula weight:300.357 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(2S)-[(2,3-dihydro-1H-isoindol-5-yl)amino](isoquinolin-4-yl)acetonitrile
OpenEye OEToolkits3.1.0.0(2~{R})-2-(2,3-dihydro-1~{H}-isoindol-5-ylamino)-2-isoquinolin-4-yl-ethanenitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52N#CC(Nc1ccc2CNCc2c1)c1cncc2ccccc21
InChIInChI1.06InChI=1S/C19H16N4/c20-8-19(18-12-22-10-14-3-1-2-4-17(14)18)23-16-6-5-13-9-21-11-15(13)7-16/h1-7,10,12,19,21,23H,9,11H2/t19-/m0/s1
InChIKeyInChI1.06PZWUNEFUBRWUPG-IBGZPJMESA-N
SMILES_CANONICALCACTVS3.385N#C[C@@H](Nc1ccc2CNCc2c1)c3cncc4ccccc34
SMILESCACTVS3.385N#C[CH](Nc1ccc2CNCc2c1)c3cncc4ccccc34
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1ccc2c(c1)cncc2[C@H](C#N)Nc3ccc4c(c3)CNC4
SMILESOpenEye OEToolkits3.1.0.0c1ccc2c(c1)cncc2C(C#N)Nc3ccc4c(c3)CNC4

250835

PDB entries from 2026-03-18

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