Logo Cheminformatics Tool for Probabilistic Identification of Carbohydrates
(CTPIC)
v 1.1 (Spring 2020)
Home
Process a structure file
Publication files:

Submission ID: 2F9
File name: alatis_output_compound.sdf

Formula: C20F1H27N3O11P1
Compound mass: 535.4129999999985
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.83
  • Compound probability: 0.75

List of identified carbohydrate fragments:

  • C7H9N2O3
    Fragment probability: 0.47
    Fragment mass: 209.11670000000004
    Fragment main chain atoms: [9, 35, 36, 24, 13, 19]
    Fragment all atoms: [9, 51, 52, 14, 55, 20, 22, 35, 36, 24, 13, 54, 7, 47, 48, 8, 49, 50, 19, 29, 30, 61]

  • C3H4N1O3
    Fragment probability: 0.83
    Fragment mass: 103.0765
    Fragment main chain atoms: [9, 14, 20]
    Fragment all atoms: [9, 51, 52, 35, 14, 55, 22, 20, 31, 32, 62]

  • C8H12N2O4
    Fragment probability: 0.56
    Fragment mass: 202.20720000000003
    Fragment main chain atoms: [9, 14, 22, 18, 16, 10, 1]
    Fragment all atoms: [9, 51, 52, 35, 14, 55, 20, 31, 32, 62, 22, 18, 28, 16, 56, 23, 10, 53, 2, 40, 41, 42, 1, 37, 38, 39]

  • C9H12N2O5
    Fragment probability: 0.55
    Fragment mass: 196.15980000000002
    Fragment main chain atoms: [9, 14, 22, 18, 16, 23, 17]
    Fragment all atoms: [9, 51, 52, 35, 14, 55, 20, 31, 32, 62, 22, 18, 28, 16, 56, 10, 53, 2, 1, 40, 41, 42, 37, 38, 39, 23, 17, 27]

  • C5H7N1O4
    Fragment probability: 0.68
    Fragment mass: 146.121
    Fragment main chain atoms: [15, 8, 7, 13, 19]
    Fragment all atoms: [15, 25, 26, 60, 8, 49, 50, 7, 47, 48, 13, 54, 24, 19, 29, 30, 61]

  • C7H10N2O5
    Fragment probability: 0.62
    Fragment mass: 254.13410000000005
    Fragment main chain atoms: [19, 13, 24, 36, 35, 9, 14, 20]
    Fragment all atoms: [19, 29, 30, 61, 13, 54, 7, 47, 48, 8, 49, 50, 24, 36, 35, 9, 51, 52, 14, 55, 22, 20, 31, 32, 62]

  • C13H18N3O7
    Fragment probability: 0.55
    Fragment mass: 347.2174
    Fragment main chain atoms: [19, 13, 24, 36, 35, 9, 14, 22, 18, 16, 23, 17]
    Fragment all atoms: [19, 29, 30, 61, 13, 54, 7, 47, 48, 8, 49, 50, 24, 36, 35, 9, 51, 52, 14, 55, 20, 31, 32, 62, 22, 18, 28, 16, 56, 10, 53, 2, 1, 40, 41, 42, 37, 38, 39, 23, 17, 27]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
2F94P45
2F74P44
T014JZ0
2G54P4I
2H94P4J
Flag Counter

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).