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SummaryGeometryRelated PDB entries

PZ6

Summary
Name:(4S)-4-(aminomethyl)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:C20 H18 Cl N3 O2
Formal charge:0
Formula weight:367.829 Da
Component type:non-polymer

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccc2OCCC(CN)(c2c1)C(=O)Nc1cncc2ccccc21
InChIInChI1.06InChI=1S/C20H18ClN3O2/c21-14-5-6-18-16(9-14)20(12-22,7-8-26-18)19(25)24-17-11-23-10-13-3-1-2-4-15(13)17/h1-6,9-11H,7-8,12,22H2,(H,24,25)/t20-/m1/s1
InChIKeyInChI1.06ILSGMAUMNXSNQB-HXUWFJFHSA-N
SMILES_CANONICALCACTVS3.385NC[C@@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILESCACTVS3.385NC[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CN
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CN

218853

PDB entries from 2024-04-24

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