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: 2KO
File name: alatis_output_compound.sdf

Formula: C45H61N5O12
Compound mass: 863.9896999999971
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.44

List of identified carbohydrate fragments:

  • C6H11O6
    Fragment probability: 1.00
    Fragment mass: 179.14750000000006
    Fragment main chain atoms: [43, 42, 41, 39, 62, 45, 54, 118, 123, 53, 117, 122, 116, 52, 121]
    Fragment all atoms: [43, 42, 41, 39, 114, 28, 110, 111, 51, 120, 62, 45, 119, 60, 54, 118, 123, 53, 117, 122, 116, 52, 121]

  • C4H8N1O2
    Fragment probability: 0.67
    Fragment mass: 102.11149999999999
    Fragment main chain atoms: [18, 56, 19]
    Fragment all atoms: [18, 93, 94, 17, 91, 92, 50, 56, 19, 95, 96, 20, 97, 98, 57]

  • C6H12N1O3
    Fragment probability: 0.69
    Fragment mass: 146.1639
    Fragment main chain atoms: [18, 56, 19, 20, 57, 21]
    Fragment all atoms: [18, 93, 94, 17, 91, 92, 50, 56, 19, 95, 96, 20, 97, 98, 57, 21, 99, 100, 22, 101, 102, 58]

  • C8H16N1O4
    Fragment probability: 0.71
    Fragment mass: 190.21630000000002
    Fragment main chain atoms: [18, 56, 19, 20, 57, 21, 22, 58, 23]
    Fragment all atoms: [18, 93, 94, 17, 91, 92, 50, 56, 19, 95, 96, 20, 97, 98, 57, 21, 99, 100, 22, 101, 102, 58, 23, 103, 104, 24, 105, 106, 59]

  • C9H16N1O5
    Fragment probability: 0.68
    Fragment mass: 214.23770000000002
    Fragment main chain atoms: [18, 56, 19, 20, 57, 21, 22, 58, 23, 24, 59, 44]
    Fragment all atoms: [18, 93, 94, 17, 91, 92, 50, 56, 19, 95, 96, 20, 97, 98, 57, 21, 99, 100, 22, 101, 102, 58, 23, 103, 104, 24, 105, 106, 59, 44, 55]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [19, 20, 57, 21]
    Fragment all atoms: [19, 95, 96, 56, 20, 97, 98, 57, 21, 99, 100, 22, 101, 102, 58]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [19, 20, 57, 21, 22, 58, 23]
    Fragment all atoms: [19, 95, 96, 56, 20, 97, 98, 57, 21, 99, 100, 22, 101, 102, 58, 23, 103, 104, 24, 105, 106, 59]

  • C7H12O5
    Fragment probability: 0.79
    Fragment mass: 172.178
    Fragment main chain atoms: [19, 20, 57, 21, 22, 58, 23, 24, 59, 44]
    Fragment all atoms: [19, 95, 96, 56, 20, 97, 98, 57, 21, 99, 100, 22, 101, 102, 58, 23, 103, 104, 24, 105, 106, 59, 44, 55]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [21, 22, 58, 23]
    Fragment all atoms: [21, 99, 100, 57, 22, 101, 102, 58, 23, 103, 104, 24, 105, 106, 59]

  • C5H8O4
    Fragment probability: 0.80
    Fragment mass: 128.1256
    Fragment main chain atoms: [21, 22, 58, 23, 24, 59, 44]
    Fragment all atoms: [21, 99, 100, 57, 22, 101, 102, 58, 23, 103, 104, 24, 105, 106, 59, 44, 55]

  • C3H4O3
    Fragment probability: 0.97
    Fragment mass: 84.0732
    Fragment main chain atoms: [23, 24, 59, 44]
    Fragment all atoms: [23, 103, 104, 58, 24, 105, 106, 59, 44, 55]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
R3M5Z5P
4P9W
2KO4P9Y
5Z5Y
R3G4P9X
9PW5OA2
9PH5O9Q
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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).