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

Submission ID: U15
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.56
• Compound probability: 0.54

List of identified carbohydrate fragments:

• C₇H₈N₂O₃
  Fragment probability: 0.44
  Fragment mass: 157.1469
  Fragment main chain atoms: [20, 15, 23, 18, 13, 4]
  Fragment all atoms: [20, 28, 27, 15, 52, 10, 48, 49, 11, 50, 23, 18, 25, 13, 51, 22, 4, 38, 39, 40]
  

• C₄H₆N₁O₂
  Fragment probability: 0.56
  Fragment mass: 71.07770000000001
  Fragment main chain atoms: [20, 28, 5]
  Fragment all atoms: [20, 15, 52, 10, 48, 49, 23, 27, 28, 5, 41, 42, 43]
  

• C₈H₈N₂O₄
  Fragment probability: 0.44
  Fragment mass: 199.1835
  Fragment main chain atoms: [20, 15, 23, 18, 13, 22, 19]
  Fragment all atoms: [20, 28, 27, 15, 52, 10, 48, 49, 11, 50, 23, 18, 25, 13, 51, 4, 38, 39, 40, 22, 19, 26]
  

• C₈H₁₁N₂O₃
  Fragment probability: 0.47
  Fragment mass: 172.1813
  Fragment main chain atoms: [4, 13, 18, 23, 15, 20, 28, 5]
  Fragment all atoms: [4, 38, 39, 40, 13, 51, 22, 18, 25, 23, 15, 52, 10, 48, 49, 11, 50, 20, 27, 28, 5, 41, 42, 43]
  

• C₄H₄N₂O₂
  Fragment probability: 0.40
  Fragment mass: 113.11430000000001
  Fragment main chain atoms: [4, 13, 22, 19]
  Fragment all atoms: [4, 38, 39, 40, 13, 51, 18, 25, 23, 22, 19, 26]
  

• C₉H₁₁N₂O₄
  Fragment probability: 0.47
  Fragment mass: 214.21789999999996
  Fragment main chain atoms: [5, 28, 20, 15, 23, 18, 13, 22, 19]
  Fragment all atoms: [5, 41, 42, 43, 28, 20, 27, 15, 52, 10, 48, 49, 11, 50, 23, 18, 25, 13, 51, 4, 38, 39, 40, 22, 19, 26]
  

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: