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: TRY
File name: alatis_output_compound.sdf

Formula: C11H10N2O2
Compound mass: 202.20890000000009
Compound with ALATIS labels (download):

Download outputs in JSON format here.


Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.93
  • Compound probability: 0.27


List of identified carbohydrate fragments:

  • C2H1O2
    Fragment probability: 0.93
    Fragment mass: 70.04670000000002
    Fragment main chain atoms: [11, 9]
    Fragment all atoms: [11, 14, 15, 25, 9]



Most similar ligands:

Ligand Expo IDPDB protein complex ID
TRY
3SU4WQ3
4WQ2
8XL5YNU
5Z45
5YNW
5Z46
MIB1ZS5
23F2MLI
1VRZ

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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).