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: T6F
File name: alatis_output_compound.sdf

Formula: C18H32N4O16P3S1
Compound mass: 685.448999999998
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.33

List of identified carbohydrate fragments:

  • C7H12N1O6
    Fragment probability: 0.80
    Fragment mass: 189.16550000000004
    Fragment main chain atoms: [7, 12, 14, 15, 18, 8]
    Fragment all atoms: [7, 56, 57, 37, 12, 60, 24, 66, 14, 61, 25, 67, 15, 62, 26, 68, 18, 17, 22, 27, 69, 8, 58, 59, 23, 65]

  • C3H6O3
    Fragment probability: 1.00
    Fragment mass: 103.09630000000001
    Fragment main chain atoms: [7, 12, 14]
    Fragment all atoms: [7, 56, 57, 37, 12, 60, 24, 66, 14, 61, 25, 67]

  • C7H11O5
    Fragment probability: 0.75
    Fragment mass: 132.11430000000001
    Fragment main chain atoms: [7, 12, 14, 15]
    Fragment all atoms: [7, 56, 57, 37, 12, 60, 24, 66, 14, 61, 25, 67, 15, 62, 18, 17, 8, 58, 59, 27, 69, 26, 68]

  • C7H12N1O5
    Fragment probability: 0.73
    Fragment mass: 142.13230000000001
    Fragment main chain atoms: [8, 18, 15, 14]
    Fragment all atoms: [8, 58, 59, 23, 65, 18, 17, 22, 27, 69, 15, 62, 26, 68, 14, 61, 12, 60, 7, 56, 57, 24, 66, 25, 67]

  • C4H6N1O3
    Fragment probability: 0.67
    Fragment mass: 112.10640000000001
    Fragment main chain atoms: [8, 18, 15]
    Fragment all atoms: [8, 58, 59, 23, 65, 18, 17, 22, 27, 69, 15, 62, 26, 68]

  • C3H4N1O2
    Fragment probability: 0.57
    Fragment mass: 82.0805
    Fragment main chain atoms: [8, 18]
    Fragment all atoms: [8, 58, 59, 23, 65, 18, 17, 22, 27, 69]

  • C7H11O4
    Fragment probability: 0.68
    Fragment mass: 85.0811
    Fragment main chain atoms: [14, 15]
    Fragment all atoms: [14, 61, 12, 60, 7, 56, 57, 24, 66, 25, 67, 15, 62, 18, 17, 8, 58, 59, 27, 69, 26, 68]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
T6F6HA3
2R8P
5XT4
5XT0
T5X2R8O
5XQK
TD93ZHT
TD83ZHU
THY2BEV
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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).