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SummaryGeometryRelated PDB entries

QDU

Summary
Name:2-(2,5-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-(2,5-difluorophenyl)-N-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits2.0.72-[2,5-bis(fluoranyl)phenyl]-~{N}-isoquinolin-4-yl-ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1cc(CC(=O)Nc2cncc3ccccc32)c(F)cc1
InChIInChI1.06InChI=1S/C17H12F2N2O/c18-13-5-6-15(19)12(7-13)8-17(22)21-16-10-20-9-11-3-1-2-4-14(11)16/h1-7,9-10H,8H2,(H,21,22)
InChIKeyInChI1.06HVJFVWJFZCGHBH-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1ccc(F)c(CC(=O)Nc2cncc3ccccc23)c1
SMILESCACTVS3.385Fc1ccc(F)c(CC(=O)Nc2cncc3ccccc23)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)Cc3cc(ccc3F)F
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)Cc3cc(ccc3F)F

218853

PDB entries from 2024-04-24

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