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SummaryGeometryRelated PDB entries

Q05

Summary
Name:6-{[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenoxy]methyl}-4-methylpyridin-2-amine
Formula:C22 H24 F N3 O
Formal charge:0
Formula weight:365.444 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-{[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenoxy]methyl}-4-methylpyridin-2-amine
OpenEye OEToolkits1.7.66-[[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenoxy]methyl]-4-methyl-pyridin-2-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1cccc(c1)CCNCc3cc(OCc2nc(N)cc(c2)C)ccc3
InChIInChI1.03InChI=1S/C22H24FN3O/c1-16-10-20(26-22(24)11-16)15-27-21-7-3-5-18(13-21)14-25-9-8-17-4-2-6-19(23)12-17/h2-7,10-13,25H,8-9,14-15H2,1H3,(H2,24,26)
InChIKeyInChI1.03DDZKIKXHCIUETL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c2)c1
SMILESCACTVS3.370Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c2)c1
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1cc(nc(c1)N)COc2cccc(c2)CNCCc3cccc(c3)F
SMILESOpenEye OEToolkits1.7.6Cc1cc(nc(c1)N)COc2cccc(c2)CNCCc3cccc(c3)F

224572

PDB entries from 2024-09-04

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