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: VOL
File name: alatis_output_compound.sdf

Formula: C5H13N1O1
Compound mass: 103.16230000000007
Compound with ALATIS labels (download):

Download outputs in JSON format here.


Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.50
  • Compound probability: 1.00


List of identified carbohydrate fragments:

  • C5H11N1O1
    Fragment probability: 0.50
    Fragment mass: 103.16230000000002
    Fragment main chain atoms: [3, 5, 4, 1]
    Fragment all atoms: [3, 14, 15, 7, 20, 5, 17, 6, 4, 16, 2, 11, 12, 13, 1, 8, 9, 10]



Most similar ligands:

Ligand Expo IDPDB protein complex ID
VOL4Y70
1M24
VAI1PPG
4EST
THO2SOC
1SOC
DCL5MF8
4Y74
4Y6Z
4Y8I
5MF3
5M9Y
5FGH
2R9B
4Y8J
1DS3
4Y8P
3SBN
4Y3Y
4Y8K
4HA1S83
2YG4

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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).