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: 2GM
File name: alatis_output_compound.sdf

Formula: C33H37N5O5
Compound mass: 583.675899999998
Compound with ALATIS labels (download):

Download outputs in JSON format here.


Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.28


List of identified carbohydrate fragments:

  • C6H7N3O3
    Fragment probability: 1.00
    Fragment mass: 151.1226
    Fragment main chain atoms: [31, 38, 33, 43, 32]
    Fragment all atoms: [31, 41, 38, 33, 27, 77, 12, 60, 61, 37, 42, 80, 43, 32, 1, 44, 45, 46, 35]



Most similar ligands:

Ligand Expo IDPDB protein complex ID
2GM4IAQ
ERM5TUD
4IAR
6BQG
4IB4
4NC3
08Y5VCG
3UA1
79P5L62
5L5T
5L69
5L5O
5L54
X952X95

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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).