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

Submission ID: GOP
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.97
• Compound probability: 0.86

List of identified carbohydrate fragments:

• C₁₀H₁₉N₁O₇
  Fragment probability: 0.79
  Fragment mass: 252.2410000000001
  Fragment main chain atoms: [4, 7, 10, 9, 6, 3, 13, 5, 11]
  Fragment all atoms: [4, 28, 29, 14, 38, 7, 32, 16, 40, 10, 34, 19, 42, 9, 33, 18, 41, 6, 31, 15, 39, 3, 26, 27, 13, 5, 30, 1, 22, 23, 2, 24, 25, 11, 21, 20, 43]
  

• C₆H₁₃N₁O₅
  Fragment probability: 0.81
  Fragment mass: 163.17120000000003
  Fragment main chain atoms: [4, 7, 10, 9, 6]
  Fragment all atoms: [4, 28, 29, 14, 38, 7, 32, 16, 40, 10, 34, 19, 42, 9, 33, 18, 41, 6, 31, 3, 26, 27, 13, 15, 39]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [4, 7]
  Fragment all atoms: [4, 28, 29, 14, 38, 7, 32, 16, 40]
  

• C₆H₁₃O₅
  Fragment probability: 0.88
  Fragment mass: 134.13010000000003
  Fragment main chain atoms: [4, 7, 10, 9]
  Fragment all atoms: [4, 28, 29, 14, 38, 7, 32, 16, 40, 10, 34, 19, 42, 9, 33, 6, 31, 3, 26, 27, 15, 39, 18, 41]
  

• C₅H₁₀O₄
  Fragment probability: 0.90
  Fragment mass: 104.10420000000002
  Fragment main chain atoms: [4, 7, 10]
  Fragment all atoms: [4, 28, 29, 14, 38, 7, 32, 16, 40, 10, 34, 9, 33, 6, 31, 18, 41, 19, 42]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 144.14810000000003
  Fragment main chain atoms: [11, 5, 13, 3, 6]
  Fragment all atoms: [11, 21, 20, 43, 5, 30, 1, 22, 23, 2, 24, 25, 13, 3, 26, 27, 6, 31, 15, 39]
  

• C₇H₁₂N₁O₄
  Fragment probability: 0.67
  Fragment mass: 174.174
  Fragment main chain atoms: [11, 5, 13, 3, 6, 9]
  Fragment all atoms: [11, 21, 20, 43, 5, 30, 1, 22, 23, 2, 24, 25, 13, 3, 26, 27, 6, 31, 15, 39, 9, 33, 18, 41]
  

• C₈H₁₄N₁O₅
  Fragment probability: 0.71
  Fragment mass: 204.19990000000004
  Fragment main chain atoms: [11, 5, 13, 3, 6, 9, 10]
  Fragment all atoms: [11, 21, 20, 43, 5, 30, 1, 22, 23, 2, 24, 25, 13, 3, 26, 27, 6, 31, 15, 39, 9, 33, 18, 41, 10, 34, 19, 42]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 85.1042
  Fragment main chain atoms: [6, 9]
  Fragment all atoms: [6, 31, 3, 26, 27, 13, 15, 39, 9, 33, 18, 41]
  

• C₄H₈N₁O₃
  Fragment probability: 0.78
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [6, 9, 10]
  Fragment all atoms: [6, 31, 3, 26, 27, 13, 15, 39, 9, 33, 18, 41, 10, 34, 19, 42]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 86.08900000000001
  Fragment main chain atoms: [9, 10]
  Fragment all atoms: [9, 33, 6, 31, 3, 26, 27, 15, 39, 18, 41, 10, 34, 19, 42]
  

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: