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

Home
Process a structure file

Publication files:

Formula: C₁₁Cl₁H₁₄N₁O₂
Compound mass: 227.68680000000012
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₉N₁O₂
Fragment probability: 0.59
Fragment mass: 112.1493
Fragment main chain atoms: [7, 11, 13, 10]
Fragment all atoms: [7, 26, 27, 14, 29, 11, 2, 1, 19, 20, 21, 16, 17, 18, 13, 10, 15]
C₂H₃O₁
Fragment probability: 0.62
Fragment mass: 73.1133
Fragment main chain atoms: [7, 11]
Fragment all atoms: [7, 26, 27, 14, 29, 11]
C₂N₁O₁
Fragment probability: 0.20
Fragment mass: 112.14930000000001
Fragment main chain atoms: [10, 13, 11]
Fragment all atoms: [10, 15, 13, 11]

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).