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: D7G
File name: alatis_output_compound.sdf

Formula: C25H37N3O7
Compound mass: 491.5757
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.88
  • Compound probability: 0.69

List of identified carbohydrate fragments:

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [11, 12, 34, 13]
    Fragment all atoms: [11, 54, 55, 33, 12, 56, 57, 34, 13, 58, 59, 14, 60, 61, 35]

  • C13H15N2O6
    Fragment probability: 0.48
    Fragment mass: 284.2645999999999
    Fragment main chain atoms: [11, 12, 34, 13, 14, 35, 25, 28, 21, 23, 27, 20, 22]
    Fragment all atoms: [11, 54, 55, 33, 12, 56, 57, 34, 13, 58, 59, 14, 60, 61, 35, 25, 32, 28, 21, 69, 15, 62, 63, 17, 66, 23, 30, 27, 20, 68, 16, 64, 65, 18, 22, 29]

  • C14H15N3O7
    Fragment probability: 0.47
    Fragment mass: 300.2639999999999
    Fragment main chain atoms: [11, 12, 34, 13, 14, 35, 25, 28, 21, 23, 27, 20, 22, 24]
    Fragment all atoms: [11, 54, 55, 33, 12, 56, 57, 34, 13, 58, 59, 14, 60, 61, 35, 25, 32, 28, 21, 69, 15, 62, 63, 17, 66, 23, 30, 27, 20, 68, 16, 64, 65, 18, 22, 29, 24, 31, 26]

  • C11H11N2O5
    Fragment probability: 0.44
    Fragment mass: 240.21219999999997
    Fragment main chain atoms: [13, 14, 35, 25, 28, 21, 23, 27, 20, 22]
    Fragment all atoms: [13, 58, 59, 34, 14, 60, 61, 35, 25, 32, 28, 21, 69, 15, 62, 63, 17, 66, 23, 30, 27, 20, 68, 16, 64, 65, 18, 22, 29]

  • C12H11N3O6
    Fragment probability: 0.43
    Fragment mass: 256.2116
    Fragment main chain atoms: [13, 14, 35, 25, 28, 21, 23, 27, 20, 22, 24]
    Fragment all atoms: [13, 58, 59, 34, 14, 60, 61, 35, 25, 32, 28, 21, 69, 15, 62, 63, 17, 66, 23, 30, 27, 20, 68, 16, 64, 65, 18, 22, 29, 24, 31, 26]

  • C4H3N2O2
    Fragment probability: 0.35
    Fragment mass: 68.054
    Fragment main chain atoms: [22, 24]
    Fragment all atoms: [22, 20, 68, 16, 64, 65, 27, 29, 24, 31, 26]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
D7G2G8J
0ZQ1M0B
1LZQ
Q501IZH
1IZI
GHY5C1Y
GHZ5C20
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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).