Dear colleagues, I got the attached sdf. When I did a MolToSmiles, it gives me the following.
>>> for m in Chem.SDMolSupplier("pdb_structures/1q6k_ligand.sdf"):
... print (Chem.MolToSmiles(m))
...
[CH3:0][C:0]([CH3:0])([CH3:0])[O:0][C:0](=[O:0])[NH:0][CH:0]([CH:0]=[O:0])[CH:0]1[CH2:0][CH2:0][CH2:0][CH2:0][CH2:0]1
Just wonder why does it not give something like
O=C(OC(C)(C)C)NC(C=O)C1CCCCC1
Thank you for your insight.
Ling Chan
1q6k_ligand.sdf
Description: application/vnd.openmolecules.sdf
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