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

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Process a structure file

Publication files:

Formula: C₄₃H₅₄N₄O₈
Compound mass: 754.9086999999972
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₉O₂
Fragment probability: 0.65
Fragment mass: 71.0975
Fragment main chain atoms: [6, 53, 37]
Fragment all atoms: [6, 71, 72, 1, 56, 57, 58, 53, 37, 21, 88, 89, 20, 86, 87, 48]
C₉H₈N₂O₄
Fragment probability: 0.40
Fragment mass: 171.1503
Fragment main chain atoms: [26, 54, 42, 47, 38, 27, 2]
Fragment all atoms: [26, 98, 99, 35, 103, 33, 34, 54, 42, 52, 47, 38, 105, 41, 51, 46, 27, 100, 55, 2, 59, 60, 61]
C₄H₉O₁
Fragment probability: 0.56
Fragment mass: 57.113899999999994
Fragment main chain atoms: [3, 43, 4]
Fragment all atoms: [3, 62, 63, 64, 43, 5, 68, 69, 70, 55, 4, 65, 66, 67]

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).