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SummaryGeometryRelated PDB entries

OJ9

Summary
Name:2-(5-chloro-1-benzofuran-7-yl)-N-(isoquinolin-4-yl)acetamide
Formula:C19 H13 Cl N2 O2
Formal charge:0
Formula weight:336.772 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-(5-chloro-1-benzofuran-7-yl)-N-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits2.0.72-(5-chloranyl-1-benzofuran-7-yl)-~{N}-isoquinolin-4-yl-ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cc2ccoc2c(c1)CC(=O)Nc1cncc2ccccc21
InChIInChI1.06InChI=1S/C19H13ClN2O2/c20-15-7-12-5-6-24-19(12)14(8-15)9-18(23)22-17-11-21-10-13-3-1-2-4-16(13)17/h1-8,10-11H,9H2,(H,22,23)
InChIKeyInChI1.06BSHOYSAYHBYYEY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Clc1cc(CC(=O)Nc2cncc3ccccc23)c4occc4c1
SMILESCACTVS3.385Clc1cc(CC(=O)Nc2cncc3ccccc23)c4occc4c1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc4c3occ4)Cl
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc4c3occ4)Cl

218853

PDB entries from 2024-04-24

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