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: GYT
File name: alatis_output_compound.sdf

Formula: C28H50N4O17
Compound mass: 714.7111999999976
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.88

List of identified carbohydrate fragments:

  • C8H14N1O6
    Fragment probability: 1.00
    Fragment mass: 220.19930000000002
    Fragment main chain atoms: [23, 21, 17, 46, 25, 19, 15, 92, 1, 31, 35, 39, 86, 98, 37, 84, 96]
    Fragment all atoms: [23, 21, 17, 80, 13, 76, 77, 33, 94, 46, 25, 88, 48, 19, 82, 15, 92, 1, 50, 51, 52, 31, 35, 39, 86, 98, 37, 84, 96]

  • C8H14N1O6
    Fragment probability: 1.00
    Fragment mass: 220.19930000000002
    Fragment main chain atoms: [20, 24, 22, 18, 47, 26, 16, 93, 2, 36, 32, 40, 87, 99, 38, 85, 97]
    Fragment all atoms: [20, 83, 24, 22, 18, 81, 14, 78, 79, 34, 95, 47, 26, 89, 49, 16, 93, 2, 53, 54, 55, 36, 32, 40, 87, 99, 38, 85, 97]

  • C10H20O3
    Fragment probability: 0.65
    Fragment mass: 160.2102
    Fragment main chain atoms: [7, 43, 9, 11, 45, 12, 10, 44, 8]
    Fragment all atoms: [7, 64, 65, 3, 56, 57, 5, 60, 61, 43, 9, 68, 69, 11, 72, 73, 45, 12, 74, 75, 10, 70, 71, 44, 8, 66, 67, 4, 58, 59, 6, 62, 63]

  • C5H10O2
    Fragment probability: 0.70
    Fragment mass: 88.10479999999998
    Fragment main chain atoms: [7, 43, 9]
    Fragment all atoms: [7, 64, 65, 3, 56, 57, 5, 60, 61, 43, 9, 68, 69, 11, 72, 73, 45]

  • C7H14O3
    Fragment probability: 0.71
    Fragment mass: 132.1572
    Fragment main chain atoms: [7, 43, 9, 11, 45, 12, 10]
    Fragment all atoms: [7, 64, 65, 3, 56, 57, 5, 60, 61, 43, 9, 68, 69, 11, 72, 73, 45, 12, 74, 75, 10, 70, 71, 44]

  • C7H14O3
    Fragment probability: 0.71
    Fragment mass: 132.1572
    Fragment main chain atoms: [8, 44, 10, 12, 45, 11, 9]
    Fragment all atoms: [8, 66, 67, 4, 58, 59, 6, 62, 63, 44, 10, 70, 71, 12, 74, 75, 45, 11, 72, 73, 9, 68, 69, 43]

  • C5H10O2
    Fragment probability: 0.70
    Fragment mass: 88.10479999999998
    Fragment main chain atoms: [8, 44, 10]
    Fragment all atoms: [8, 66, 67, 4, 58, 59, 6, 62, 63, 44, 10, 70, 71, 12, 74, 75, 45]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [9, 11, 45, 12, 10]
    Fragment all atoms: [9, 68, 69, 43, 11, 72, 73, 45, 12, 74, 75, 10, 70, 71, 44]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
GYT2X52
GYU2UWG
4AML
GYV2X3T
8VZ5NF7
M5G3CZN
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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).