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

Submission ID: FGS
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.79

List of identified carbohydrate fragments:

• C₆H₁₂N₁O₅
  Fragment probability: 0.85
  Fragment mass: 179.17060000000006
  Fragment main chain atoms: [2, 5, 7, 8, 6, 3]
  Fragment all atoms: [2, 23, 24, 10, 32, 5, 27, 9, 7, 29, 13, 34, 8, 30, 14, 35, 6, 28, 12, 33, 3, 25, 26, 18]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 132.13739999999999
  Fragment main chain atoms: [2, 5, 9, 4, 1]
  Fragment all atoms: [2, 23, 24, 10, 32, 5, 27, 7, 29, 8, 30, 13, 34, 9, 4, 11, 1, 20, 21, 22]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 102.1115
  Fragment main chain atoms: [2, 5, 7]
  Fragment all atoms: [2, 23, 24, 10, 32, 5, 27, 9, 7, 29, 13, 34]
  

• C₆H₁₂N₁O₄
  Fragment probability: 0.77
  Fragment mass: 132.1374
  Fragment main chain atoms: [2, 5, 7, 8]
  Fragment all atoms: [2, 23, 24, 10, 32, 5, 27, 9, 7, 29, 13, 34, 8, 30, 6, 28, 3, 25, 26, 12, 33, 14, 35]
  

• C₈H₁₅N₁O₆
  Fragment probability: 0.79
  Fragment mass: 222.21510000000004
  Fragment main chain atoms: [3, 6, 8, 7, 5, 9, 4, 1]
  Fragment all atoms: [3, 25, 26, 18, 6, 28, 12, 33, 8, 30, 14, 35, 7, 29, 13, 34, 5, 27, 2, 23, 24, 10, 32, 9, 4, 11, 1, 20, 21, 22]
  

• C₆H₁₁N₁O₄
  Fragment probability: 0.73
  Fragment mass: 131.12950000000004
  Fragment main chain atoms: [3, 6, 8, 7]
  Fragment all atoms: [3, 25, 26, 18, 6, 28, 12, 33, 8, 30, 14, 35, 7, 29, 5, 27, 2, 23, 24, 9, 13, 34]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [3, 6, 8]
  Fragment all atoms: [3, 25, 26, 18, 6, 28, 12, 33, 8, 30, 14, 35]
  

• C₅H₉N₁O₃
  Fragment probability: 0.68
  Fragment mass: 145.15600000000003
  Fragment main chain atoms: [1, 4, 9, 5, 7]
  Fragment all atoms: [1, 20, 21, 22, 4, 11, 9, 5, 27, 2, 23, 24, 10, 32, 7, 29, 13, 34]
  

• C₈H₁₅N₁O₅
  Fragment probability: 0.74
  Fragment mass: 175.1819
  Fragment main chain atoms: [1, 4, 9, 5, 7, 8]
  Fragment all atoms: [1, 20, 21, 22, 4, 11, 9, 5, 27, 2, 23, 24, 10, 32, 7, 29, 13, 34, 8, 30, 6, 28, 3, 25, 26, 12, 33, 14, 35]
  

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 84.0963
  Fragment main chain atoms: [7, 8]
  Fragment all atoms: [7, 29, 5, 27, 2, 23, 24, 9, 13, 34, 8, 30, 6, 28, 3, 25, 26, 12, 33, 14, 35]
  

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: