• Example saccharides
• Example non-saccharides
• RCSB Ligand Expo entries
• Saccharide entries in Ligand Expo
• Saccharide fingerprints

Submission ID: 6O9
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.82

List of identified carbohydrate fragments:

• C₅H₉N₁O₄
  Fragment probability: 0.77
  Fragment mass: 213.12520000000004
  Fragment main chain atoms: [7, 19, 22, 20, 9, 11, 8]
  Fragment all atoms: [7, 37, 38, 6, 35, 36, 13, 19, 22, 20, 9, 41, 42, 11, 43, 21, 8, 39, 40, 18]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 183.0993
  Fragment main chain atoms: [7, 19, 22, 20, 9]
  Fragment all atoms: [7, 37, 38, 6, 35, 36, 13, 19, 22, 20, 9, 41, 42]
  

• C₇H₁₂N₁O₅
  Fragment probability: 0.73
  Fragment mass: 240.17029999999997
  Fragment main chain atoms: [7, 19, 22, 20, 9, 11, 21, 10]
  Fragment all atoms: [7, 37, 38, 6, 35, 36, 13, 19, 22, 20, 9, 41, 42, 11, 43, 8, 39, 40, 18, 21, 10, 2, 26, 27, 28, 14]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 239.16240000000005
  Fragment main chain atoms: [7, 19, 22, 20, 9, 11, 8, 18, 12]
  Fragment all atoms: [7, 37, 38, 6, 35, 36, 13, 19, 22, 20, 9, 41, 42, 11, 43, 21, 8, 39, 40, 18, 12, 5, 33, 34, 4, 31, 32, 15]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [8, 11, 9]
  Fragment all atoms: [8, 39, 40, 18, 11, 43, 21, 9, 41, 42, 20]
  

• C₅H₈O₄
  Fragment probability: 0.80
  Fragment mass: 116.11489999999999
  Fragment main chain atoms: [8, 11, 21, 10]
  Fragment all atoms: [8, 39, 40, 18, 11, 43, 9, 41, 42, 20, 21, 10, 2, 26, 27, 28, 14]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [8, 18, 12]
  Fragment all atoms: [8, 39, 40, 18, 12, 5, 33, 34, 4, 31, 32, 15]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [9, 11, 8, 18, 12]
  Fragment all atoms: [9, 41, 42, 20, 11, 43, 21, 8, 39, 40, 18, 12, 5, 33, 34, 4, 31, 32, 15]
  

• C₈H₁₂O₅
  Fragment probability: 0.69
  Fragment mass: 142.15210000000002
  Fragment main chain atoms: [10, 21, 11, 8, 18, 12]
  Fragment all atoms: [10, 2, 26, 27, 28, 14, 21, 11, 43, 9, 41, 42, 20, 8, 39, 40, 18, 12, 5, 33, 34, 4, 31, 32, 15]
  

Most similar ligands:

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: