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

Submission ID: TED
File name: alatis_output_compound.sdf

Formula: C24H35N6O16P1
Compound mass: 694.5376999999983
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.72

List of identified carbohydrate fragments:

  • C5H8N1O3
    Fragment probability: 1.00
    Fragment mass: 130.1216
    Fragment main chain atoms: [7, 15, 16, 46, 19]
    Fragment all atoms: [7, 58, 59, 15, 71, 31, 77, 16, 72, 13, 69, 70, 45, 46, 19, 73, 30]

  • C6H10N2O4
    Fragment probability: 0.64
    Fragment mass: 230.22060000000005
    Fragment main chain atoms: [20, 10, 28, 5, 6, 29, 11, 21]
    Fragment all atoms: [20, 34, 35, 78, 10, 63, 64, 28, 5, 54, 55, 6, 56, 57, 29, 11, 65, 66, 21, 37, 36, 79]

  • C6H10N2O4
    Fragment probability: 0.64
    Fragment mass: 230.22060000000005
    Fragment main chain atoms: [20, 10, 28, 5, 6, 29, 12, 22]
    Fragment all atoms: [20, 34, 35, 78, 10, 63, 64, 28, 5, 54, 55, 6, 56, 57, 29, 12, 67, 68, 22, 39, 38, 80]

  • C7H9N3O4
    Fragment probability: 0.50
    Fragment mass: 226.2319
    Fragment main chain atoms: [20, 10, 28, 9, 18, 26, 4, 3, 25, 17]
    Fragment all atoms: [20, 34, 35, 78, 10, 63, 64, 28, 9, 61, 62, 18, 33, 26, 4, 52, 53, 3, 50, 51, 25, 17, 32]

  • C4H6N1O4
    Fragment probability: 0.87
    Fragment mass: 160.1277
    Fragment main chain atoms: [21, 11, 29, 12, 22]
    Fragment all atoms: [21, 37, 36, 79, 11, 65, 66, 29, 12, 67, 68, 22, 39, 38, 80]

  • C9H13N4O4
    Fragment probability: 0.48
    Fragment mass: 296.32480000000004
    Fragment main chain atoms: [21, 11, 29, 6, 5, 28, 9, 18, 26, 4, 3, 25, 17]
    Fragment all atoms: [21, 37, 36, 79, 11, 65, 66, 29, 6, 56, 57, 5, 54, 55, 28, 9, 61, 62, 18, 33, 26, 4, 52, 53, 3, 50, 51, 25, 17, 32]

  • C9H13N4O4
    Fragment probability: 0.48
    Fragment mass: 296.32480000000004
    Fragment main chain atoms: [22, 12, 29, 6, 5, 28, 9, 18, 26, 4, 3, 25, 17]
    Fragment all atoms: [22, 39, 38, 80, 12, 67, 68, 29, 6, 56, 57, 5, 54, 55, 28, 9, 61, 62, 18, 33, 26, 4, 52, 53, 3, 50, 51, 25, 17, 32]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
TED2KY8
8DT5LUY
6EO7
BVP1OSN
2JAW
4XSC
2W0S
77Y5LUW
6EO6
0DT1FV8
5VY7
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).