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Using the SMILES molecular data editor

As an example we are going to look at the PDB entry 3lc3, which contains the inhibitor 1-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl] methanediamine (shown graphically in Figure 4 below).

Figure 4 The chemical structure of the inhibitor 1-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl] methanediamine.

Let’s sketch just the double-ringed benzothiophene moiety in the editor.