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SummaryGeometryRelated PDB entries

QJ6

Summary
Name:(2R)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-2-methoxyacetamide
Formula:C18 H14 Cl2 N2 O2
Formal charge:0
Formula weight:361.222 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-2-methoxyacetamide
OpenEye OEToolkits2.0.7(2~{R})-2-(3,4-dichlorophenyl)-~{N}-isoquinolin-4-yl-2-methoxy-ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccc(cc1Cl)C(OC)C(=O)Nc1cncc2ccccc21
InChIInChI1.06InChI=1S/C18H14Cl2N2O2/c1-24-17(11-6-7-14(19)15(20)8-11)18(23)22-16-10-21-9-12-4-2-3-5-13(12)16/h2-10,17H,1H3,(H,22,23)/t17-/m1/s1
InChIKeyInChI1.06HQIMBBKRSDUGNW-QGZVFWFLSA-N
SMILES_CANONICALCACTVS3.385CO[C@@H](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
SMILESCACTVS3.385CO[CH](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
SMILES_CANONICALOpenEye OEToolkits2.0.7CO[C@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3
SMILESOpenEye OEToolkits2.0.7COC(c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3

222926

數據於2024-07-24公開中

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