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: 5JB
File name: alatis_output_compound.sdf

Formula: C48H76N7O18P3S1
Compound mass: 1164.1365000000055
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.30

List of identified carbohydrate fragments:

  • C5H7N1O4
    Fragment probability: 1.00
    Fragment mass: 145.1131
    Fragment main chain atoms: [39, 38, 44, 71, 35]
    Fragment all atoms: [39, 141, 72, 38, 140, 58, 148, 44, 143, 55, 71, 35, 139, 23, 127, 128, 69]

  • C6H11O3
    Fragment probability: 0.71
    Fragment mass: 245.04090000000002
    Fragment main chain atoms: [23, 69, 75, 73, 76, 70, 24]
    Fragment all atoms: [23, 127, 128, 69, 75, 73, 76, 70, 24, 129, 130, 46, 40, 3, 4, 142, 84, 85, 86, 87, 88, 89]

  • C6H10O2
    Fragment probability: 0.58
    Fragment mass: 85.12400000000001
    Fragment main chain atoms: [24, 46, 3]
    Fragment all atoms: [24, 129, 130, 70, 46, 40, 4, 142, 43, 59, 149, 87, 88, 89, 3, 84, 85, 86]

  • C6H10N1O3
    Fragment probability: 0.62
    Fragment mass: 130.1414
    Fragment main chain atoms: [24, 46, 40, 43]
    Fragment all atoms: [24, 129, 130, 70, 46, 3, 4, 84, 85, 86, 87, 88, 89, 40, 142, 59, 149, 43, 60, 51]

  • C2H2O1
    Fragment probability: 0.50
    Fragment mass: 85.12400000000001
    Fragment main chain atoms: [24, 46]
    Fragment all atoms: [24, 129, 130, 70, 46]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 85.124
    Fragment main chain atoms: [3, 46]
    Fragment all atoms: [3, 84, 85, 86, 46]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 85.124
    Fragment main chain atoms: [4, 46]
    Fragment all atoms: [4, 87, 88, 89, 46]

  • C3H2N1O2
    Fragment probability: 0.43
    Fragment mass: 130.1414
    Fragment main chain atoms: [43, 40, 46]
    Fragment all atoms: [43, 60, 51, 40, 142, 59, 149, 46]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
5JB5AQC
5TW5CXI
4BN4WNB
3VV4PDK
55X5CW8
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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).