Logo Cheminformatics Tool for Probabilistic Identification of Carbohydrates
(CTPIC)
v 1.1 (Spring 2020)

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Process a structure file

Publication files:

Submission ID: DZA
File name: alatis_output_compound.sdf

Formula: C6H12N2O3
Compound mass: 160.17060000000006
Compound with ALATIS labels (download):

Download outputs in JSON format here.


Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.58
  • Compound probability: 0.91


List of identified carbohydrate fragments:

  • C5H8N2O3
    Fragment probability: 0.58
    Fragment mass: 174.17729999999997
    Fragment main chain atoms: [6, 4, 3, 5, 7, 8, 2]
    Fragment all atoms: [6, 11, 10, 23, 4, 20, 21, 3, 18, 19, 5, 9, 7, 8, 2, 15, 16, 17]



Most similar ligands:

Ligand Expo IDPDB protein complex ID
DZA4AI9
4DO0
4AI8
B2N5HG2
XSN5K99
3H9G
3TWU
4CZS
DSG6BEU
5N8J
2RQO
4GLU
6BE9
5KWO
2KQL
2JUE
2IH0
2LBZ
4OIK
2IGZ
3LNJ
1T5N
5E5T
5GOH
5HHC
1XT7
5CGO
5JBV
5GOC
3TPX
5GOI
1T5M
5X3M
5GO7
5CGN
4GLS
3BOG
5I1S
2Q33
4TTM
5HHD
5GOB
4TTN
5XDP
5GOJ
5JBY
5I1N
5J8P
3UE7
5E5Y
5I1P
4OIJ
5GOD
4GLN
5I1O
5GOK
6KZF
5XPK
5GO8
5GOG
5X3O
3TRY
3V0X
6KZU
3TRV
4TTO
3TJW
4OXD
ASN_LEO2

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Citation:

  • Hesam Dashti, William M. Westler, Jonathan R. Wedell, Olga V. Demler, Hamid R. Eghbalnia, John L. Markley & Samia Mora, Probabilistic identification of saccharide moieties in biomolecules and their protein complexes, Scientific Data volume 7, Article number: 210 (2020), https://doi.org/10.1038/s41597-020-0547-y, https://www.nature.com/articles/s41597-020-0547-y

Disclaimer:

  • The custom source code, developed using Python3 in the Linux environment. This work is copyrighted under the terms of GPL, and the results are released under CC0 1.0 Universal of the Open Science Framework. The web-service and the source codes are provided on an “as is” basis without warranty of any kind, either expressed or implied. Any usage of the web-server, or modification and application of the source codes are free for academic use when CTPIC publications are cited.
  • The NetwrokX library is used in the CTPIC source codes.
  • The Open Babel software package is used in the CTPIC source codes.

Contact:

For any question or concern please contact Hesam Dashti (hdashti@bwh.harvard.edu).