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: I1E
File name: alatis_output_compound.sdf

Formula: C9H10O1
Compound mass: 134.17470000000006
Compound with ALATIS labels (download):

Download outputs in JSON format here.


Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.58
  • Compound probability: 0.40


List of identified carbohydrate fragments:

  • C3H5O1
    Fragment probability: 0.58
    Fragment mass: 53.0823
    Fragment main chain atoms: [1, 2, 9]
    Fragment all atoms: [1, 11, 12, 13, 2, 14, 15, 9, 10]



Most similar ligands:

Ligand Expo IDPDB protein complex ID
I1E3SZB
I3E3SZ9
P184B55
AC01ZK4
1ZK1
6Q7R
6Q7N
6Q7P
3PL2XFU
2XFO
2XAH
2XCG
1Y3G
4US9

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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).