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: NR4
File name: alatis_output_compound.sdf

Formula: C12H24O12S2
Compound mass: 424.4408000000001
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.85

List of identified carbohydrate fragments:

  • C5H10O3
    Fragment probability: 1.00
    Fragment mass: 164.2222
    Fragment main chain atoms: [3, 6, 9, 8, 25]
    Fragment all atoms: [3, 31, 32, 6, 36, 16, 46, 9, 39, 18, 48, 8, 38, 2, 29, 30, 14, 44, 25]

  • C2H5O2
    Fragment probability: 0.97
    Fragment mass: 74.0783
    Fragment main chain atoms: [1, 5]
    Fragment all atoms: [1, 27, 28, 13, 43, 5, 35, 15, 45]

  • C7H14O6
    Fragment probability: 0.93
    Fragment mass: 177.17460000000005
    Fragment main chain atoms: [1, 5, 10, 11, 12, 7]
    Fragment all atoms: [1, 27, 28, 13, 43, 5, 35, 15, 45, 10, 40, 19, 49, 11, 41, 20, 50, 12, 42, 24, 7, 37, 4, 33, 34, 17, 47]

  • C3H7O3
    Fragment probability: 0.98
    Fragment mass: 104.10420000000002
    Fragment main chain atoms: [1, 5, 10]
    Fragment all atoms: [1, 27, 28, 13, 43, 5, 35, 15, 45, 10, 40, 19, 49]

  • C4H9O4
    Fragment probability: 0.99
    Fragment mass: 133.12220000000002
    Fragment main chain atoms: [1, 5, 10, 11]
    Fragment all atoms: [1, 27, 28, 13, 43, 5, 35, 15, 45, 10, 40, 19, 49, 11, 41, 20, 50]

  • C7H13O5
    Fragment probability: 0.82
    Fragment mass: 129.13350000000003
    Fragment main chain atoms: [7, 12, 11, 10]
    Fragment all atoms: [7, 37, 4, 33, 34, 17, 47, 12, 42, 24, 11, 41, 20, 50, 10, 40, 5, 35, 1, 27, 28, 15, 45, 19, 49]

  • C6H10O4
    Fragment probability: 0.75
    Fragment mass: 99.10760000000002
    Fragment main chain atoms: [7, 12, 11]
    Fragment all atoms: [7, 37, 4, 33, 34, 17, 47, 12, 42, 24, 11, 41, 10, 40, 5, 35, 19, 49, 20, 50]

  • C3H5O2
    Fragment probability: 0.75
    Fragment mass: 70.0896
    Fragment main chain atoms: [7, 12]
    Fragment all atoms: [7, 37, 4, 33, 34, 17, 47, 12, 42, 24]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 85.0811
    Fragment main chain atoms: [10, 11]
    Fragment all atoms: [10, 40, 5, 35, 1, 27, 28, 15, 45, 19, 49, 11, 41, 20, 50]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
KTL3LPP
3L4V
NR33L4X
NR43L4Y
BJ13L4T
DSK3L4U
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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).