[Rdkit-discuss] hybridization of nitrogen in beta-lactam

[Peter St. John]

Is there any reason why RDKit says the nitrogen in beta-lactam is
SP2-hybridized? I would have assumed it should be SP3. It doesn't seem to
be the ring structure, 'C1NC1' lists all the atoms as being SP3.



>>> [(atom.GetSymbol(), atom.GetHybridization()) for atom in
 rdkit.Chem.MolFromSmiles('O=C1CCN1').GetAtoms()]

[('O', rdkit.Chem.rdchem.HybridizationType.SP2),
 ('C', rdkit.Chem.rdchem.HybridizationType.SP2),
 ('C', rdkit.Chem.rdchem.HybridizationType.SP3),
 ('C', rdkit.Chem.rdchem.HybridizationType.SP3),
 ('N', rdkit.Chem.rdchem.HybridizationType.SP2)]


Thanks!
-- Peter


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