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Article ID: 321 - Last Modified:

I have the CAS number of a ligand, and I would like to generate a 3D structure. How do I do this with Schrodinger software?

If you only have the CAS number, you will need to search the internet to find the SMILES string for your structure first.

You can paste this string into the Maestro Workspace and convert it directly to 3D at the same time. First copy the string onto the clipboard, then in Maestro, choose Edit → Paste Special → As 3D. The structure is converted to a 3D structure and cleaned up using LigPrep tools.

Alternatively, you can create a .smi file containing the SMILES string, and use that file as input to LigPrep to convert the structure to 3D.

Keywords: cas number, Maestro, 3D structure

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