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: BNH
File name: alatis_output_compound.sdf

Formula: C36H51N5O9
Compound mass: 697.8161999999975
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.56
  • Compound probability: 0.80

List of identified carbohydrate fragments:

  • C4H9O1
    Fragment probability: 0.56
    Fragment mass: 73.1133
    Fragment main chain atoms: [20, 21, 1]
    Fragment all atoms: [20, 86, 87, 50, 21, 88, 2, 54, 55, 56, 1, 51, 52, 53]

  • C18H23N3O5
    Fragment probability: 0.42
    Fragment mass: 292.26679999999993
    Fragment main chain atoms: [20, 50, 36, 41, 29, 33, 39, 27, 32, 38, 26, 31]
    Fragment all atoms: [20, 86, 87, 21, 88, 1, 2, 51, 52, 53, 54, 55, 56, 50, 36, 49, 41, 29, 94, 24, 91, 9, 10, 66, 67, 68, 69, 33, 45, 39, 27, 93, 18, 82, 83, 23, 90, 32, 44, 38, 26, 92, 17, 80, 81, 22, 89, 31, 43]

  • C19H23N4O6
    Fragment probability: 0.42
    Fragment mass: 308.2661999999999
    Fragment main chain atoms: [20, 50, 36, 41, 29, 33, 39, 27, 32, 38, 26, 31, 34]
    Fragment all atoms: [20, 86, 87, 21, 88, 1, 2, 51, 52, 53, 54, 55, 56, 50, 36, 49, 41, 29, 94, 24, 91, 9, 10, 66, 67, 68, 69, 33, 45, 39, 27, 93, 18, 82, 83, 23, 90, 32, 44, 38, 26, 92, 17, 80, 81, 22, 89, 31, 43, 34, 46, 37]

  • C11H9N3O5
    Fragment probability: 0.38
    Fragment mass: 210.1665
    Fragment main chain atoms: [35, 30, 40, 28, 19, 37, 34, 31]
    Fragment all atoms: [35, 47, 48, 101, 30, 95, 25, 11, 12, 70, 71, 40, 28, 42, 19, 84, 85, 37, 34, 46, 31, 26, 92, 17, 80, 81, 38, 43]

  • C8H6N2O4
    Fragment probability: 0.39
    Fragment mass: 182.1333
    Fragment main chain atoms: [35, 30, 40, 28, 19, 37, 34]
    Fragment all atoms: [35, 47, 48, 101, 30, 95, 25, 11, 12, 70, 71, 40, 28, 42, 19, 84, 85, 37, 34, 46]

  • C4H3N2O2
    Fragment probability: 0.35
    Fragment mass: 68.054
    Fragment main chain atoms: [31, 34]
    Fragment all atoms: [31, 26, 92, 17, 80, 81, 38, 43, 34, 46, 37]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
BNH2A4R
UNH2A4G
5NH2F9U
3BC2FM2
MMI1XS7
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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).