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: 3WD
File name: alatis_output_compound.sdf

Formula: C39H62N6O6S1
Compound mass: 743.0086999999969
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.47
  • Compound probability: 0.46

List of identified carbohydrate fragments:

  • C4H6N2O1
    Fragment probability: 0.40
    Fragment mass: 70.0896
    Fragment main chain atoms: [6, 39, 7]
    Fragment all atoms: [6, 68, 69, 70, 39, 38, 49, 43, 40, 7, 71, 72, 73]

  • C10H17N3O2
    Fragment probability: 0.46
    Fragment mass: 195.21790000000001
    Fragment main chain atoms: [6, 39, 38, 43, 32, 37, 44, 8]
    Fragment all atoms: [6, 68, 69, 70, 39, 7, 71, 72, 73, 40, 38, 49, 43, 32, 108, 24, 102, 2, 3, 56, 57, 58, 59, 60, 61, 37, 48, 44, 8, 74, 75, 76]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [6, 39]
    Fragment all atoms: [6, 68, 69, 70, 39]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [7, 39]
    Fragment all atoms: [7, 71, 72, 73, 39]

  • C9H16N1O1
    Fragment probability: 0.47
    Fragment mass: 141.1673
    Fragment main chain atoms: [8, 44, 33, 30, 50, 9]
    Fragment all atoms: [8, 74, 75, 76, 44, 33, 109, 25, 103, 4, 11, 62, 63, 64, 83, 84, 30, 107, 23, 100, 101, 31, 50, 9, 77, 78, 79]

  • C8H11N2O2
    Fragment probability: 0.42
    Fragment mass: 195.21790000000001
    Fragment main chain atoms: [8, 44, 37, 32, 43, 38, 39]
    Fragment all atoms: [8, 74, 75, 76, 44, 37, 48, 32, 108, 24, 102, 2, 3, 56, 57, 58, 59, 60, 61, 43, 38, 49, 39]

  • C15H21N2O3
    Fragment probability: 0.42
    Fragment mass: 266.31540000000007
    Fragment main chain atoms: [9, 50, 30, 33, 44, 37, 32, 43, 38, 39]
    Fragment all atoms: [9, 77, 78, 79, 50, 30, 107, 23, 100, 101, 31, 33, 109, 25, 103, 4, 11, 62, 63, 64, 83, 84, 44, 37, 48, 32, 108, 24, 102, 2, 3, 56, 57, 58, 59, 60, 61, 43, 38, 49, 39]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
3WD4X1I
6982JC1
3WY4X20
6DO5J2U
3WV4X1Y
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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).