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

Home
Process a structure file

Publication files:

Submission ID: NHK
File name: alatis_output_compound.sdf

Formula: C11H16N2O6S1
Compound mass: 304.31890000000016
Compound with ALATIS labels (download):

Download outputs in JSON format here.


Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.55
  • Compound probability: 0.40


List of identified carbohydrate fragments:

  • C4H7N2O2
    Fragment probability: 0.55
    Fragment mass: 101.10359999999999
    Fragment main chain atoms: [7, 6, 13, 8, 11]
    Fragment all atoms: [7, 30, 31, 14, 35, 6, 28, 29, 13, 8, 32, 33, 11, 15, 12]



Most similar ligands:

Ligand Expo IDPDB protein complex ID
NHK3NX7
NGH5LAB
2JNP
2JSD
1Q3A
1YCM
4JA1
4DPE
1Z3J
1RMZ
4G9L
Z793OHO
3LK8
JT53N2V
2JT5
HS13F15

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).