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: 3L9
File name: alatis_output_compound.sdf

Formula: C53H64O33
Compound mass: 1229.0529000000042
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.64

List of identified carbohydrate fragments:

  • C5H8O5
    Fragment probability: 1.00
    Fragment mass: 148.11370000000002
    Fragment main chain atoms: [14, 76, 49, 41, 35, 28, 72, 122, 148, 66, 117, 143]
    Fragment all atoms: [14, 106, 107, 76, 49, 127, 83, 41, 35, 28, 112, 81, 72, 122, 148, 66, 117, 143]

  • C6H10O5
    Fragment probability: 1.00
    Fragment mass: 162.14020000000005
    Fragment main chain atoms: [47, 39, 32, 16, 78, 52, 120, 70, 146, 63, 114, 140]
    Fragment all atoms: [47, 125, 86, 39, 32, 16, 109, 2, 90, 91, 92, 78, 52, 130, 84, 120, 70, 146, 63, 114, 140]

  • C6H9O6
    Fragment probability: 1.00
    Fragment mass: 177.13170000000005
    Fragment main chain atoms: [48, 40, 34, 27, 82, 53, 121, 71, 147, 116, 65, 142]
    Fragment all atoms: [48, 126, 85, 40, 34, 27, 111, 13, 104, 105, 75, 82, 53, 131, 86, 121, 71, 147, 116, 65, 142]

  • C6H11O6
    Fragment probability: 1.00
    Fragment mass: 179.14750000000006
    Fragment main chain atoms: [43, 38, 33, 26, 80, 51, 124, 74, 150, 69, 119, 145, 115, 64, 141]
    Fragment all atoms: [43, 38, 33, 26, 110, 12, 102, 103, 54, 132, 80, 51, 129, 85, 124, 74, 150, 69, 119, 145, 115, 64, 141]

  • C6H11O5
    Fragment probability: 1.00
    Fragment mass: 163.14810000000006
    Fragment main chain atoms: [31, 37, 42, 50, 77, 15, 62, 113, 139, 68, 118, 144, 123, 73, 149]
    Fragment all atoms: [31, 37, 42, 50, 128, 81, 77, 15, 108, 1, 87, 88, 89, 62, 113, 139, 68, 118, 144, 123, 73, 149]

  • C2H2O2
    Fragment probability: 0.95
    Fragment mass: 84.0732
    Fragment main chain atoms: [13, 75, 29]
    Fragment all atoms: [13, 104, 105, 75, 29, 61]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
3L94W93
5J75E0F
RUT1RY8
SL03UBD
QCT5A4W
4GUE
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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).