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SummaryGeometryRelated PDB entries

5QK

Summary
Name:~{N}-[(2~{R})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-2-quinolin-8-yloxy-ethanamide
Formula:C23 H25 N3 O3
Formal charge:0
Formula weight:391.463 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.4~{N}-[(2~{R})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-2-quinolin-8-yloxy-ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C23H25N3O3/c27-20(15-26-12-10-17-5-1-2-6-19(17)14-26)13-25-22(28)16-29-21-9-3-7-18-8-4-11-24-23(18)21/h1-9,11,20,27H,10,12-16H2,(H,25,28)/t20-/m1/s1
InChIKeyInChI1.03ZVCIZCPAJITPQB-HXUWFJFHSA-N
SMILES_CANONICALCACTVS3.385O[C@H](CNC(=O)COc1cccc2cccnc12)CN3CCc4ccccc4C3
SMILESCACTVS3.385O[CH](CNC(=O)COc1cccc2cccnc12)CN3CCc4ccccc4C3
SMILES_CANONICALOpenEye OEToolkits2.0.4c1ccc2c(c1)CCN(C2)C[C@@H](CNC(=O)COc3cccc4c3nccc4)O
SMILESOpenEye OEToolkits2.0.4c1ccc2c(c1)CCN(C2)CC(CNC(=O)COc3cccc4c3nccc4)O

222415

건을2024-07-10부터공개중

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