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5 Chemical Name Strings that Fail in Opsin (v0.5.2) - ID: 2875761
Last Update: Settings changed ( dan2097 )

Not sure what's the issue with these strings but they are able to convert
to structures in Symyx Draw but not in Opsin:

N4-(1,3-dioxolan-2-ylmethyl)-N2-[1-(5-fluoro-2-pyridyl)ethyl]-N6-(3-methyl-
1H-pyrazol-5-yl)pyrimidine-2,4,6-triamine
N4-(1,3-dioxolan-2-ylmethyl)-N2-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-N6-(3-
methyl-1H-pyrazol-5-yl)-2,4,6-Pyrimidinetriamine
N5-[(1S)-1-(5-fluoro-2-pyrimidinyl)ethyl]-2-methyl-N7-(5-methyl-1H-pyrazol-
3-yl)-Thiazolo[5,4-d]pyrimidine-5,7-diamine
N4-(5-ethoxy-1H-pyrazol-3-yl)-N2-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-Thien
o[2,3-d]pyrimidine-2,4-diamine
N2-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-7-methyl-N4-(5-methyl-1H-pyrazol-3-
yl)-Thieno[3,2-d]pyrimidine-2,4-diamine
6-chloro-N2-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-N4-(5-methyl-1H-pyrazol-3-
yl)-2,4-Pyrimidinediamine



Nobody/Anonymous ( nobody ) - 2009-10-09 14:49

5

Closed

Fixed

Daniel Lowe

None

None

Public


Comments ( 3 )




Date: 2009-10-22 16:53
Sender: dan2097Project Admin

Fix included in OPSIN 0.5.3


Date: 2009-10-11 23:01
Sender: dan2097Project Admin

Support for locants of that type is now present in the version of OPSIN on
SVN. All of the names in your post produce structures which I believe are
correct.

Later this week I'll see about putting up a new release which will include
this code,


Date: 2009-10-09 14:59
Sender: dan2097Project Admin

Thanks for the report. The issue with these names is N2/N4/N6 locants which
are not yet supported. Currently only locants which are either only an
element symbol or a number are supported e.g. N-, 8-, 2a-. These indicate
the nitrogen which is attached to a certain position

If I have time I will try and add support over the weekend.

It's good to know what names people are trying and encountering problems
with so as to guide development.

Thanks again


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Changes ( 4 )

Field Old Value Date By
close_date - 2009-10-22 16:53 dan2097
status_id Open 2009-10-22 16:53 dan2097
resolution_id None 2009-10-11 23:01 dan2097
assigned_to nobody 2009-10-09 15:09 dan2097