How can I find full formula of the ligand in PDB files?
Hello I have many pdb files and I am trying to find full formula of an ligand in each pdb file without considering brackets?
So, I know that under FORMUL I can find a formula with considering brackets.
If the formula is 10(C5 N10 O5 H1) I need this version C50 N100 O50 H10. Or in other way how can I do this calculation for number of files?
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srdjanmasirevic2 •
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For example for
ligandIDFGAthat I extracted from proteinPDBwithID2MTZ.pdbthe formula isFORMUL 2 FGA 6(C5 H9 N O4)and when I searched the same compound inPDBeChemdatabase for same compound underFormulait is writtenC5 H9 N O4. Which one is correct and how do I know if this compound has 30 carbon atoms or just 5?Why do you want to do this ? (as a friendly question)