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: NOL
File name: alatis_output_compound.sdf

Formula: C32H50N4O7
Compound mass: 602.7599999999973
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.56
  • Compound probability: 0.70

List of identified carbohydrate fragments:

  • C17H20N3O6
    Fragment probability: 0.43
    Fragment mass: 298.2713
    Fragment main chain atoms: [19, 25, 34, 29, 26, 35, 30, 27, 36, 31, 42, 20]
    Fragment all atoms: [19, 79, 80, 37, 93, 25, 86, 18, 77, 78, 24, 85, 34, 29, 39, 26, 87, 17, 75, 76, 22, 84, 35, 30, 40, 27, 88, 21, 83, 1, 44, 45, 46, 43, 36, 31, 41, 42, 20, 81, 82, 23, 14, 13, 70, 69]

  • C12H16N3O4
    Fragment probability: 0.44
    Fragment mass: 243.2590000000001
    Fragment main chain atoms: [19, 25, 34, 29, 26, 35, 30, 27, 21, 1]
    Fragment all atoms: [19, 79, 80, 37, 93, 25, 86, 18, 77, 78, 24, 85, 34, 29, 39, 26, 87, 17, 75, 76, 22, 84, 35, 30, 40, 27, 88, 36, 21, 83, 43, 1, 44, 45, 46]

  • C16H25N3O4
    Fragment probability: 0.47
    Fragment mass: 300.3729000000001
    Fragment main chain atoms: [19, 25, 34, 29, 26, 35, 30, 27, 21, 43, 32, 2]
    Fragment all atoms: [19, 79, 80, 37, 93, 25, 86, 18, 77, 78, 24, 85, 34, 29, 39, 26, 87, 17, 75, 76, 22, 84, 35, 30, 40, 27, 88, 36, 21, 83, 1, 44, 45, 46, 43, 32, 3, 4, 50, 51, 52, 53, 54, 55, 2, 47, 48, 49]

  • C9H9N2O4
    Fragment probability: 0.43
    Fragment mass: 170.14240000000004
    Fragment main chain atoms: [20, 42, 31, 36, 27, 21, 1]
    Fragment all atoms: [20, 81, 82, 23, 14, 13, 70, 69, 42, 31, 41, 36, 27, 88, 30, 40, 35, 21, 83, 43, 1, 44, 45, 46]

  • C4H9O1
    Fragment probability: 0.56
    Fragment mass: 57.113899999999994
    Fragment main chain atoms: [2, 32, 3]
    Fragment all atoms: [2, 47, 48, 49, 32, 4, 53, 54, 55, 43, 3, 50, 51, 52]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
NOL2GX4
ZU52ZU5
G853ZVF
2YNB
3TNT
3ZZB
3ZZD
2MK4NNW
BFO3TDD
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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).