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SummaryGeometryRelated PDB entries

QIB

Summary
Name:(4S)-6-chloro-4-hydroxy-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:C19 H15 Cl N2 O3
Formal charge:0
Formula weight:354.787 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4S)-6-chloro-4-hydroxy-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits2.0.7(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-4-oxidanyl-2,3-dihydrochromene-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccc2OCCC(O)(c2c1)C(=O)Nc1cncc2ccccc21
InChIInChI1.06InChI=1S/C19H15ClN2O3/c20-13-5-6-17-15(9-13)19(24,7-8-25-17)18(23)22-16-11-21-10-12-3-1-2-4-14(12)16/h1-6,9-11,24H,7-8H2,(H,22,23)/t19-/m0/s1
InChIKeyInChI1.06QFIUTQBIZOZBNY-IBGZPJMESA-N
SMILES_CANONICALCACTVS3.385O[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILESCACTVS3.385O[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)O
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)O

218853

PDB entries from 2024-04-24

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