UClib003

Description
Ugi combinatorial library based on starting materials in the Bradley lab with plenty available

Size
71442

Algorithm
[|Guha Web Service]

Input Files
[|SMILES] Note: Incorrect smiles for 1-Pyrenebutanoic acid

Output Files
[|SMILES] [|list with corresponding starting materials]

This is a (large!) plain text file with 5 columns:

serial num, acid smiles, amine smiles, aldehyde smiles, isonitrile smiles

Note that the SMILES have a ring closure symbol at the end (%90, %91 etc). To get the original smiles, you should just add the corresponding group.

So for example, the amine entry represented by C%91 can be rewritten to CN and the aldehyde written as c1ccc(cc1)%92 would be rewritten as c1ccc(cc1)C=O

You can probably do a quick search and replace: %91 -> N, %92 -> C=O, %93 -> [N+]#[C-] and %90 -> C(=O)O

So for a given docking result, look up the serial number in the 'Name' column and use the serial number to look up the regeants.