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: ITL
File name: alatis_output_compound.sdf

Formula: C41H66N4O13
Compound mass: 822.9790999999968
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.87
  • Compound probability: 0.50

List of identified carbohydrate fragments:

  • C4H6N1O4
    Fragment probability: 0.87
    Fragment mass: 160.1277
    Fragment main chain atoms: [35, 21, 43, 22, 36]
    Fragment all atoms: [35, 50, 49, 120, 21, 102, 103, 43, 22, 104, 105, 36, 51, 52, 121]

  • C8H14N3O4
    Fragment probability: 0.58
    Fragment mass: 299.3056
    Fragment main chain atoms: [35, 21, 43, 16, 18, 45, 19, 17, 44, 23, 37]
    Fragment all atoms: [35, 50, 49, 120, 21, 102, 103, 43, 16, 92, 93, 18, 96, 97, 45, 19, 98, 99, 17, 94, 95, 44, 23, 106, 107, 37, 54, 53, 122]

  • C8H14N3O4
    Fragment probability: 0.58
    Fragment mass: 299.3056
    Fragment main chain atoms: [35, 21, 43, 16, 18, 45, 19, 17, 44, 24, 38]
    Fragment all atoms: [35, 50, 49, 120, 21, 102, 103, 43, 16, 92, 93, 18, 96, 97, 45, 19, 98, 99, 17, 94, 95, 44, 24, 108, 109, 38, 55, 56, 123]

  • C8H13N2O4
    Fragment probability: 0.58
    Fragment mass: 243.23920000000004
    Fragment main chain atoms: [35, 21, 43, 16, 18, 45, 32, 39]
    Fragment all atoms: [35, 50, 49, 120, 21, 102, 103, 43, 16, 92, 93, 18, 96, 97, 45, 32, 117, 9, 78, 79, 10, 80, 81, 39, 58, 57, 124]

  • C8H14N3O4
    Fragment probability: 0.58
    Fragment mass: 299.3056
    Fragment main chain atoms: [36, 22, 43, 16, 18, 45, 19, 17, 44, 23, 37]
    Fragment all atoms: [36, 51, 52, 121, 22, 104, 105, 43, 16, 92, 93, 18, 96, 97, 45, 19, 98, 99, 17, 94, 95, 44, 23, 106, 107, 37, 54, 53, 122]

  • C8H14N3O4
    Fragment probability: 0.58
    Fragment mass: 299.3056
    Fragment main chain atoms: [36, 22, 43, 16, 18, 45, 19, 17, 44, 24, 38]
    Fragment all atoms: [36, 51, 52, 121, 22, 104, 105, 43, 16, 92, 93, 18, 96, 97, 45, 19, 98, 99, 17, 94, 95, 44, 24, 108, 109, 38, 55, 56, 123]

  • C8H13N2O4
    Fragment probability: 0.58
    Fragment mass: 243.23920000000004
    Fragment main chain atoms: [36, 22, 43, 16, 18, 45, 32, 39]
    Fragment all atoms: [36, 51, 52, 121, 22, 104, 105, 43, 16, 92, 93, 18, 96, 97, 45, 32, 117, 9, 78, 79, 10, 80, 81, 39, 58, 57, 124]

  • C4H6N1O4
    Fragment probability: 0.87
    Fragment mass: 160.1277
    Fragment main chain atoms: [37, 23, 44, 24, 38]
    Fragment all atoms: [37, 54, 53, 122, 23, 106, 107, 44, 24, 108, 109, 38, 55, 56, 123]

  • C8H13N2O4
    Fragment probability: 0.58
    Fragment mass: 243.23920000000004
    Fragment main chain atoms: [37, 23, 44, 17, 19, 45, 32, 39]
    Fragment all atoms: [37, 54, 53, 122, 23, 106, 107, 44, 17, 94, 95, 19, 98, 99, 45, 32, 117, 9, 78, 79, 10, 80, 81, 39, 58, 57, 124]

  • C8H13N2O4
    Fragment probability: 0.58
    Fragment mass: 243.23920000000004
    Fragment main chain atoms: [38, 24, 44, 17, 19, 45, 32, 39]
    Fragment all atoms: [38, 55, 56, 123, 24, 108, 109, 44, 17, 94, 95, 19, 98, 99, 45, 32, 117, 9, 78, 79, 10, 80, 81, 39, 58, 57, 124]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
ITL2K62
3KS4WCN
J0J4BOL
MHI2Y2B
3O9P
4Q6N
6X45AA4
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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).