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SummaryGeometryRelated PDB entries

OO6

Summary
Name:(3S,4R)-6-chloro-N-(isoquinolin-4-yl)-3-methyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:C20 H17 Cl N2 O2
Formal charge:0
Formula weight:352.814 Da
Component type:non-polymer

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccc2OCC(C)C(c2c1)C(=O)Nc1cncc2ccccc21
InChIInChI1.06InChI=1S/C20H17ClN2O2/c1-12-11-25-18-7-6-14(21)8-16(18)19(12)20(24)23-17-10-22-9-13-4-2-3-5-15(13)17/h2-10,12,19H,11H2,1H3,(H,23,24)/t12-,19-/m1/s1
InChIKeyInChI1.06SGXOKACJPFKOBB-CWTRNNRKSA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc3cncc4ccccc34
SMILESCACTVS3.385C[CH]1COc2ccc(Cl)cc2[CH]1C(=O)Nc3cncc4ccccc34
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl
SMILESOpenEye OEToolkits2.0.7CC1COc2ccc(cc2C1C(=O)Nc3cncc4c3cccc4)Cl

218853

PDB entries from 2024-04-24

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