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: JUV
File name: alatis_output_compound.sdf

Formula: C18H16O6
Compound mass: 328.31539999999995
Compound with ALATIS labels (download):

Download outputs in JSON format here.


Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.60
  • Compound probability: 0.38


List of identified carbohydrate fragments:

  • C5H4O4
    Fragment probability: 0.60
    Fragment mass: 113.09119999999999
    Fragment main chain atoms: [17, 24, 16, 18]
    Fragment all atoms: [17, 21, 24, 16, 37, 11, 35, 36, 13, 18, 23, 22, 40]



Most similar ligands:

Ligand Expo IDPDB protein complex ID
JUV6MK2
ROA3QNL
4PWI
6MQD
QAP4GQ0
3V9Q
5HNT
4QRF
4E9A
GKP6DIK
OFF2OFF

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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).