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: COI
File name: alatis_output_compound.sdf

Formula: C6H10O3
Compound mass: 130.14140000000003
Compound with ALATIS labels (download):

Download outputs in JSON format here.


Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.62
  • Compound probability: 0.78


List of identified carbohydrate fragments:

  • C4H4O3
    Fragment probability: 0.62
    Fragment mass: 71.05460000000001
    Fragment main chain atoms: [6, 5]
    Fragment all atoms: [6, 8, 9, 19, 5, 3, 16, 17, 4, 18, 7]



Most similar ligands:

Ligand Expo IDPDB protein complex ID
COI2HDK
1UMD
4H7Q
3UZB
3HPS
5ERE
2XJI
2XJH
3WGY
1DXY
1QS0
1HJF
1QQ4OBB
1JD2
69O5I93
OLE
OIL3NWX
3NXN
3NWQ
3NXE

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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).