Cheminformatics Tool for Probabilistic Identification of Carbohydrates
(CTPIC)
v 1.1 (Spring 2020)

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Process a structure file

Publication files:

Formula: C₂₂H₁₇N₃O₅
Compound mass: 403.38679999999994
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₂H₄O₁
Fragment probability: 0.75
Fragment mass: 56.0631
Fragment main chain atoms: [13, 27, 1]
Fragment all atoms: [13, 46, 27, 1, 31, 32, 33]
C₂H₁O₁
Fragment probability: 0.38
Fragment mass: 97.04889999999999
Fragment main chain atoms: [13, 17]
Fragment all atoms: [13, 46, 27, 17]
C₂H₃O₂
Fragment probability: 0.97
Fragment mass: 55.0552
Fragment main chain atoms: [22, 28, 2]
Fragment all atoms: [22, 26, 28, 2, 34, 35, 36]
C₃H₄O₁
Fragment probability: 0.50
Fragment mass: 112.0833
Fragment main chain atoms: [1, 27, 13, 17]
Fragment all atoms: [1, 31, 32, 33, 27, 13, 46, 17]

Most similar ligands:

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

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.

For any question or concern please contact Hesam Dashti (hdashti@bwh.harvard.edu).