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SummaryGeometryRelated PDB entries

QG3

Summary
Name:2-(3,5-difluorophenyl)-N-(isoquinolin-4-yl)acetamide
Formula:C17 H12 F2 N2 O
Formal charge:0
Formula weight:298.287 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-(3,5-difluorophenyl)-N-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits2.0.72-[3,5-bis(fluoranyl)phenyl]-~{N}-isoquinolin-4-yl-ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1cc(cc(F)c1)CC(=O)Nc1cncc2ccccc21
InChIInChI1.06InChI=1S/C17H12F2N2O/c18-13-5-11(6-14(19)8-13)7-17(22)21-16-10-20-9-12-3-1-2-4-15(12)16/h1-6,8-10H,7H2,(H,21,22)
InChIKeyInChI1.06RXQWWUHGRJKJHB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1cc(F)cc(CC(=O)Nc2cncc3ccccc23)c1
SMILESCACTVS3.385Fc1cc(F)cc(CC(=O)Nc2cncc3ccccc23)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)F)F
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)F)F

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PDB entries from 2024-07-17

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