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QDE

Summary
Name:~{N}-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-pyridin-3-yl]methanesulfonamide
Formula:C18 H24 N4 O4 S
Formal charge:0
Formula weight:392.473 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-pyridin-3-yl]methanesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C18H24N4O4S/c1-21(2)12-13-5-6-17-16(9-13)22(7-8-26-17)14-10-15(20-27(4,23)24)18(25-3)19-11-14/h5-6,9-11,20H,7-8,12H2,1-4H3
InChIKeyInChI1.03SAHCNYAOSGATSF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ncc(cc1N[S](C)(=O)=O)N2CCOc3ccc(CN(C)C)cc23
SMILESCACTVS3.385COc1ncc(cc1N[S](C)(=O)=O)N2CCOc3ccc(CN(C)C)cc23
SMILES_CANONICALOpenEye OEToolkits2.0.7CN(C)Cc1ccc2c(c1)N(CCO2)c3cc(c(nc3)OC)NS(=O)(=O)C
SMILESOpenEye OEToolkits2.0.7CN(C)Cc1ccc2c(c1)N(CCO2)c3cc(c(nc3)OC)NS(=O)(=O)C

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PDB entries from 2024-10-16

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