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SummaryGeometryRelated PDB entries

9GJ

Summary
Name:N-{(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide
Formula:C19 H18 F4 N4 O5
Formal charge:0
Formula weight:458.364 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide
OpenEye OEToolkits2.0.6~{N}-[(1~{S})-1-[3-fluoranyl-4-(trifluoromethyloxy)phenyl]-2-methoxy-ethyl]-7-methoxy-2-oxidanylidene-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1cc(cc2NC(=O)CN(c12)C(NC(c3cc(c(cc3)OC(F)(F)F)F)COC)=O)OC
InChIInChI1.03InChI=1S/C19H18F4N4O5/c1-30-9-14(10-3-4-15(12(20)5-10)32-19(21,22)23)26-18(29)27-8-16(28)25-13-6-11(31-2)7-24-17(13)27/h3-7,14H,8-9H2,1-2H3,(H,25,28)(H,26,29)/t14-/m1/s1
InChIKeyInChI1.03AWJSRXUQLSPAOI-CQSZACIVSA-N
SMILES_CANONICALCACTVS3.385COC[C@@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc12)c3ccc(OC(F)(F)F)c(F)c3
SMILESCACTVS3.385COC[CH](NC(=O)N1CC(=O)Nc2cc(OC)cnc12)c3ccc(OC(F)(F)F)c(F)c3
SMILES_CANONICALOpenEye OEToolkits2.0.6COC[C@H](c1ccc(c(c1)F)OC(F)(F)F)NC(=O)N2CC(=O)Nc3c2ncc(c3)OC
SMILESOpenEye OEToolkits2.0.6COCC(c1ccc(c(c1)F)OC(F)(F)F)NC(=O)N2CC(=O)Nc3c2ncc(c3)OC

218853

PDB entries from 2024-04-24

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