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

Submission ID: L4C
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.93
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₈H₉N₂O₅
  Fragment probability: 0.53
  Fragment mass: 202.16430000000003
  Fragment main chain atoms: [4, 20, 12, 6, 2, 3, 8]
  Fragment all atoms: [4, 28, 29, 7, 30, 10, 11, 20, 12, 6, 9, 16, 17, 33, 2, 24, 25, 3, 26, 27, 8, 15, 14, 32]
  

• C₇H₈N₂O₃
  Fragment probability: 0.44
  Fragment mass: 143.1204
  Fragment main chain atoms: [4, 20, 12, 6, 9]
  Fragment all atoms: [4, 28, 29, 7, 30, 10, 11, 20, 12, 6, 2, 24, 25, 3, 26, 27, 9, 16, 17, 33]
  

• C₃H₄N₁O₃
  Fragment probability: 0.83
  Fragment mass: 117.0832
  Fragment main chain atoms: [4, 7, 10]
  Fragment all atoms: [4, 28, 29, 20, 7, 30, 11, 10, 18, 19, 34]
  

• C₅H₇N₁O₄
  Fragment probability: 0.68
  Fragment mass: 160.12770000000003
  Fragment main chain atoms: [4, 7, 11, 5, 1]
  Fragment all atoms: [4, 28, 29, 20, 7, 30, 10, 18, 19, 34, 11, 5, 13, 1, 21, 22, 23]
  

• C₄H₃N₂O₁
  Fragment probability: 0.25
  Fragment mass: 143.1204
  Fragment main chain atoms: [4, 20, 12, 6]
  Fragment all atoms: [4, 28, 29, 7, 30, 10, 11, 20, 12, 6]
  

• C₅H₆N₁O₄
  Fragment probability: 0.64
  Fragment mass: 144.1052
  Fragment main chain atoms: [8, 3, 2, 6, 9]
  Fragment all atoms: [8, 15, 14, 32, 3, 26, 27, 2, 24, 25, 6, 12, 9, 16, 17, 33]
  

• C₈H₁₀N₂O₇
  Fragment probability: 0.67
  Fragment mass: 247.18170000000003
  Fragment main chain atoms: [8, 3, 2, 6, 12, 20, 4, 7, 10]
  Fragment all atoms: [8, 15, 14, 32, 3, 26, 27, 2, 24, 25, 6, 9, 16, 17, 33, 12, 20, 4, 28, 29, 7, 30, 11, 10, 18, 19, 34]
  

• C₄H₅O₂
  Fragment probability: 0.56
  Fragment mass: 130.0985
  Fragment main chain atoms: [8, 3, 2, 6]
  Fragment all atoms: [8, 15, 14, 32, 3, 26, 27, 2, 24, 25, 6]
  

• C₇H₉N₂O₅
  Fragment probability: 0.59
  Fragment mass: 188.13780000000003
  Fragment main chain atoms: [9, 6, 12, 20, 4, 7, 10]
  Fragment all atoms: [9, 16, 17, 33, 6, 2, 24, 25, 3, 26, 27, 12, 20, 4, 28, 29, 7, 30, 11, 10, 18, 19, 34]
  

• C₉H₁₂N₂O₆
  Fragment probability: 0.60
  Fragment mass: 231.18230000000003
  Fragment main chain atoms: [9, 6, 12, 20, 4, 7, 11, 5, 1]
  Fragment all atoms: [9, 16, 17, 33, 6, 2, 24, 25, 3, 26, 27, 12, 20, 4, 28, 29, 7, 30, 10, 18, 19, 34, 11, 5, 13, 1, 21, 22, 23]
  

• C₂H₁O₂
  Fragment probability: 0.93
  Fragment mass: 71.05460000000001
  Fragment main chain atoms: [9, 6]
  Fragment all atoms: [9, 16, 17, 33, 6]
  

• C₄H₄N₂O₃
  Fragment probability: 0.50
  Fragment mass: 188.13780000000003
  Fragment main chain atoms: [10, 7, 4, 20, 12, 6]
  Fragment all atoms: [10, 18, 19, 34, 7, 30, 11, 4, 28, 29, 20, 12, 6]
  

• C₆H₇N₂O₄
  Fragment probability: 0.54
  Fragment mass: 231.1823
  Fragment main chain atoms: [1, 5, 11, 7, 4, 20, 12, 6]
  Fragment all atoms: [1, 21, 22, 23, 5, 13, 11, 7, 30, 10, 18, 19, 34, 4, 28, 29, 20, 12, 6]
  

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: