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

Home
Process a structure file

Publication files:

Submission ID: TF7
File name: alatis_output_compound.sdf

Formula: C7H14N4O4S1
Compound mass: 250.27490000000012
Compound with ALATIS labels (download):

Download outputs in JSON format here.


Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.46
  • Compound probability: 0.56


List of identified carbohydrate fragments:

  • C5H7N2O2
    Fragment probability: 0.46
    Fragment mass: 129.1368
    Fragment main chain atoms: [6, 5, 7, 1]
    Fragment all atoms: [6, 13, 12, 27, 5, 24, 8, 7, 4, 22, 23, 11, 1, 17, 18, 19]



Most similar ligands:

Ligand Expo IDPDB protein complex ID
TF73NIA
TBI1RCJ
TBE6H2I
1TDG
1VM1
4A5R
3ZNT
3NIA
2H10
9FZ5NXQ
FOD6CXG

Flag Counter

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).