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SummaryGeometryRelated PDB entries

RAQ

Summary
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(oxan-4-yl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:C25 H26 Cl N3 O4 S
Formal charge:0
Formula weight:500.01 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(oxan-4-yl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits2.0.7(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-2-(oxan-4-ylmethylsulfonyl)-3,4-dihydro-1~{H}-isoquinoline-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(CC1CCOCC1)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChIInChI1.06InChI=1S/C25H26ClN3O4S/c26-20-6-5-19-14-29(34(31,32)16-17-7-9-33-10-8-17)15-23(22(19)11-20)25(30)28-24-13-27-12-18-3-1-2-4-21(18)24/h1-6,11-13,17,23H,7-10,14-16H2,(H,28,30)/t23-/m1/s1
InChIKeyInChI1.06UZYMUGANHORAQE-HSZRJFAPSA-N
SMILES_CANONICALCACTVS3.385Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)CC5CCOCC5
SMILESCACTVS3.385Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)CC5CCOCC5
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5CCOCC5
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5CCOCC5

226707

건을2024-10-30부터공개중

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