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: 1E4
File name: alatis_output_compound.sdf

Formula: C33Cl1F1H31N3O12S1
Compound mass: 748.1272999999986
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.24

List of identified carbohydrate fragments:

  • C6H12O6
    Fragment probability: 1.00
    Fragment mass: 180.15540000000007
    Fragment main chain atoms: [13, 24, 30, 31, 25, 14]
    Fragment all atoms: [13, 66, 67, 49, 24, 72, 39, 77, 30, 74, 42, 79, 31, 75, 43, 80, 25, 73, 40, 78, 14, 68, 69, 50]

  • C2H4O2
    Fragment probability: 1.00
    Fragment mass: 73.0704
    Fragment main chain atoms: [13, 24]
    Fragment all atoms: [13, 66, 67, 49, 24, 72, 39, 77]

  • C3H6O3
    Fragment probability: 1.00
    Fragment mass: 103.09630000000001
    Fragment main chain atoms: [13, 24, 30]
    Fragment all atoms: [13, 66, 67, 49, 24, 72, 39, 77, 30, 74, 42, 79]

  • C6H12O5
    Fragment probability: 0.92
    Fragment mass: 133.12220000000002
    Fragment main chain atoms: [13, 24, 30, 31]
    Fragment all atoms: [13, 66, 67, 49, 24, 72, 39, 77, 30, 74, 42, 79, 31, 75, 25, 73, 14, 68, 69, 40, 78, 43, 80]

  • C6H12O5
    Fragment probability: 0.92
    Fragment mass: 133.12220000000002
    Fragment main chain atoms: [14, 25, 31, 30]
    Fragment all atoms: [14, 68, 69, 50, 25, 73, 40, 78, 31, 75, 43, 80, 30, 74, 24, 72, 13, 66, 67, 39, 77, 42, 79]

  • C3H6O3
    Fragment probability: 1.00
    Fragment mass: 103.09630000000001
    Fragment main chain atoms: [14, 25, 31]
    Fragment all atoms: [14, 68, 69, 50, 25, 73, 40, 78, 31, 75, 43, 80]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 86.08900000000001
    Fragment main chain atoms: [30, 31]
    Fragment all atoms: [30, 74, 24, 72, 13, 66, 67, 39, 77, 42, 79, 31, 75, 25, 73, 14, 68, 69, 40, 78, 43, 80]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
1E44I9H
1E64I9N
1E74I9U
1E54I9N
0TM4FCR
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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).