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#37578 - 07/24/19 02:32 PM c36 for carbohydrates
Nirmitee Offline
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Registered: 07/09/19
Posts: 3
Hi,

I want to work with N-acetyl-D-glucosamine. The c36 toppar for carbohydrates has three entries for NAG(GlcNac).
1. AGLCNA
2. BGLCNA
3. BGLCN0

How can I know which molecule to use, if I have to compare with a GlcNac molecule from ZINC15 database?

Thanks,
Nirmitee

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#37579 - 07/24/19 03:02 PM Re: c36 for carbohydrates [Re: Nirmitee]
rmv Online   content

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BGLCN0 appears to be a special case with modified charges.

AGLCNA and BGLCNA represent alpha-GlcNac and beta-GlcNac forms, which refers to the stereochemistry at the Glc C1 position. The database ought to indicate which one.
_________________________
Rick Venable
computational chemist


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#37580 - 07/24/19 04:45 PM Re: c36 for carbohydrates [Re: rmv]
Nirmitee Offline
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Registered: 07/09/19
Posts: 3
Thank you!

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