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SummaryGeometryRelated PDB entries

1H8

Summary
Name:N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C18 H16 F N5 O2
Formal charge:0
Formula weight:353.35 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
OpenEye OEToolkits1.7.6N-[3-[(4S)-2-azanyl-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#Cc1ccc(nc1)C(=O)Nc2cc(c(F)cc2)C3(N=C(OCC3)N)C
InChIInChI1.03InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
InChIKeyInChI1.03ZTXUJRWOHXVUAT-SFHVURJKSA-N
SMILES_CANONICALCACTVS3.370C[C@]1(CCOC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
SMILESCACTVS3.370C[C]1(CCOC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
SMILES_CANONICALOpenEye OEToolkits1.7.6C[C@]1(CCOC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
SMILESOpenEye OEToolkits1.7.6CC1(CCOC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N

222415

PDB entries from 2024-07-10

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