[Zinc-fans] Different ZINC codes same coordinate file.

[Jeffrey Dyason]

I ran into a problem when analysing some DOCK results from a subset of the 
Lead Like database (643959 compounds) I downloaded (as mol2 files) from 
the ZINC website in September. It appears as if there are quite a few 
cases where different ZINC codes have exactly the same mol2 file (except 
for the code) associated with them. The case that illustrates this is the 
compound "2-diethylamino-1-[2-(2-naphthyl)-4-quinolyl]-ethanol", using 
grep to search the above Lead Like database shows this name shows up 8,273 
times. An example of three ZINC codes which show this are 00042098, 
00040570 and 05600191. When you search on the ZINC website for these three 
codes the information returned looks correct and they all look like 
different compounds, but if you download the mol2 file associated with 
each compound, then they are all the same except for the ZINC code. I'm 
not sure if this occurs for any other compound as this is the only one 
that turned up in my DOCK search.


Bye Jeff.
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Jeff Dyason                                    e-mail: 
J.Dyason at griffith.edu.au
Institute for Glycomics http://www.griffith.edu.au/glycomics
Griffith University                          (Gold Coast Campus)  
PMB 50 Gold Coast Mail Centre       Tel: +61 7 5552 7028
Queensland 9726 Australia              Fax: +61 7 5552 8098