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Webeditor caps in-line HELM with H #229

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ClairePA opened this issue Oct 17, 2018 · 3 comments
Open

Webeditor caps in-line HELM with H #229

ClairePA opened this issue Oct 17, 2018 · 3 comments
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@ClairePA
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If I use the HELM PEPTIDE1{A.[C(=O)[C@H](C)N([*:1])C]}$$$$

The webeditor generates the structure:
image

The carboxylic acid has been capped by H. The editor should not make assumptions about the capping group for in-line HELM and should leave it as a connection point.

@ClairePA
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ClairePA commented Nov 21, 2018

The structure should look like this.

image

@TianhongZhang
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I think the web editor behaved correctly here. The inline SMILES only has R1, which has been used by the connection.

@ClairePA
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Sorry poor example. This one has a free R group and it is still capped.

PEPTIDE1{A.[[*:2]C(=O)[C@H](C)N([*:1])C]}$$$$

@ClairePA ClairePA assigned TianhongZhang and unassigned ClairePA Nov 29, 2018
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