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: 6PJ
File name: alatis_output_compound.sdf

Formula: C50H65N3O16S4
Compound mass: 1092.3190000000047
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.88
  • Compound probability: 0.25

List of identified carbohydrate fragments:

  • C10H21O3
    Fragment probability: 0.62
    Fragment mass: 160.2102
    Fragment main chain atoms: [24, 67, 26, 28, 69, 29, 27, 68, 25]
    Fragment all atoms: [24, 118, 119, 7, 92, 93, 1, 74, 75, 76, 67, 26, 122, 123, 28, 126, 127, 69, 29, 128, 129, 27, 124, 125, 68, 25, 120, 121, 14, 104, 105, 22, 114, 115]

  • C5H11O2
    Fragment probability: 0.65
    Fragment mass: 88.10479999999998
    Fragment main chain atoms: [24, 67, 26]
    Fragment all atoms: [24, 118, 119, 7, 92, 93, 1, 74, 75, 76, 67, 26, 122, 123, 28, 126, 127, 69]

  • C7H15O3
    Fragment probability: 0.68
    Fragment mass: 132.1572
    Fragment main chain atoms: [24, 67, 26, 28, 69, 29, 27]
    Fragment all atoms: [24, 118, 119, 7, 92, 93, 1, 74, 75, 76, 67, 26, 122, 123, 28, 126, 127, 69, 29, 128, 129, 27, 124, 125, 68]

  • C3H7O1
    Fragment probability: 0.58
    Fragment mass: 59.0868
    Fragment main chain atoms: [24, 7, 1]
    Fragment all atoms: [24, 118, 119, 67, 7, 92, 93, 1, 74, 75, 76]

  • C7H14O3
    Fragment probability: 0.71
    Fragment mass: 132.1572
    Fragment main chain atoms: [25, 68, 27, 29, 69, 28, 26]
    Fragment all atoms: [25, 120, 121, 14, 104, 105, 22, 114, 115, 68, 27, 124, 125, 29, 128, 129, 69, 28, 126, 127, 26, 122, 123, 67]

  • C5H10O2
    Fragment probability: 0.70
    Fragment mass: 88.10479999999998
    Fragment main chain atoms: [25, 68, 27]
    Fragment all atoms: [25, 120, 121, 14, 104, 105, 22, 114, 115, 68, 27, 124, 125, 29, 128, 129, 69]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [26, 28, 69, 29, 27]
    Fragment all atoms: [26, 122, 123, 67, 28, 126, 127, 69, 29, 128, 129, 27, 124, 125, 68]

  • C4H5
    Fragment probability: 0.31
    Fragment mass: 53.0823
    Fragment main chain atoms: [9, 11]
    Fragment all atoms: [9, 96, 10, 97, 98, 15, 106, 11, 99]

  • C4H5
    Fragment probability: 0.31
    Fragment mass: 65.0732
    Fragment main chain atoms: [11, 16]
    Fragment all atoms: [11, 99, 9, 96, 10, 97, 98, 16, 107]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
6PJ5L7F
5L79
TE23NJ9
DIW3T0W
3T0X
HLB6Q7J
LMC3FEP
4QGW
4QGX
4QGV
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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).