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: CXT
File name: alatis_output_compound.sdf

Formula: C31H46O18S2
Compound mass: 770.8142999999977
Compound with ALATIS labels (download):

Download outputs in JSON format here.


Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.24


List of identified carbohydrate fragments:

  • C6H8O6
    Fragment probability: 1.00
    Fragment mass: 176.12380000000005
    Fragment main chain atoms: [23, 22, 18, 46, 26, 24]
    Fragment all atoms: [23, 88, 49, 22, 87, 48, 18, 84, 13, 79, 80, 32, 92, 46, 26, 91, 45, 24, 89, 47]



Most similar ligands:

Ligand Expo IDPDB protein complex ID
CXT2C3E
4C9H
1OKC
4C9J
4C9Q
4C9G
T8X3T8X
NTP1NQ9
1E03
6F4V
3KCG
1AZX
NT11SR5
9QZ5OCA

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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).