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

Submission ID: AP8
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.81
• Compound probability: 0.43

List of identified carbohydrate fragments:

• C₂H₄N₁O₁
  Fragment probability: 0.60
  Fragment mass: 85.0844
  Fragment main chain atoms: [37, 62, 15]
  Fragment all atoms: [37, 158, 63, 62, 15, 119, 120, 121]
  

• C₆H₈N₁O₁
  Fragment probability: 0.38
  Fragment mass: 111.12160000000002
  Fragment main chain atoms: [37, 62, 34, 33]
  Fragment all atoms: [37, 158, 63, 62, 34, 153, 33, 152, 42, 162, 5, 57, 89, 90, 91, 175]
  

• C₂H₂N₁O₁
  Fragment probability: 0.40
  Fragment mass: 98.10300000000001
  Fragment main chain atoms: [37, 62, 34]
  Fragment all atoms: [37, 158, 63, 62, 34, 153]
  

• C₃H₃N₁O₃
  Fragment probability: 0.81
  Fragment mass: 101.0607
  Fragment main chain atoms: [36, 49, 59]
  Fragment all atoms: [36, 156, 157, 70, 49, 168, 61, 59, 76, 69]
  

• C₁₄H₂₂N₁O₄
  Fragment probability: 0.52
  Fragment mass: 179.2152
  Fragment main chain atoms: [47, 73, 57, 45, 53, 75, 58]
  Fragment all atoms: [47, 10, 104, 105, 106, 64, 73, 57, 175, 42, 162, 5, 33, 89, 90, 91, 152, 45, 165, 8, 98, 99, 100, 53, 172, 32, 150, 151, 30, 146, 147, 75, 58, 46, 166, 9, 101, 102, 103, 60, 68]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 86.06920000000001
  Fragment main chain atoms: [58, 46, 9]
  Fragment all atoms: [58, 68, 75, 46, 166, 60, 9, 101, 102, 103]
  

• C₄H₇N₁O₂
  Fragment probability: 0.61
  Fragment mass: 130.1447
  Fragment main chain atoms: [58, 46, 60, 11]
  Fragment all atoms: [58, 68, 75, 46, 166, 9, 101, 102, 103, 60, 11, 107, 108, 109]
  

• C₄H₇N₁O₂
  Fragment probability: 0.61
  Fragment mass: 130.1447
  Fragment main chain atoms: [58, 46, 60, 12]
  Fragment all atoms: [58, 68, 75, 46, 166, 9, 101, 102, 103, 60, 12, 110, 111, 112]
  

• C₆H₁₀N₁
  Fragment probability: 0.38
  Fragment mass: 97.11490000000002
  Fragment main chain atoms: [15, 62, 34, 33]
  Fragment all atoms: [15, 119, 120, 121, 62, 34, 153, 33, 152, 42, 162, 5, 57, 89, 90, 91, 175]
  

• C₂H₄N₁
  Fragment probability: 0.40
  Fragment mass: 84.09630000000001
  Fragment main chain atoms: [15, 62, 34]
  Fragment all atoms: [15, 119, 120, 121, 62, 34, 153]
  

• C₅H₇N₁
  Fragment probability: 0.32
  Fragment mass: 53.0625
  Fragment main chain atoms: [33, 34]
  Fragment all atoms: [33, 152, 42, 162, 5, 57, 89, 90, 91, 175, 34, 153, 62]
  

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: