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

Submission ID: GVL
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.83
• Compound probability: 0.90

List of identified carbohydrate fragments:

• C₈H₁₂N₁O₂
  Fragment probability: 0.47
  Fragment mass: 165.08409999999998
  Fragment main chain atoms: [3, 18, 20, 19, 4]
  Fragment all atoms: [3, 27, 28, 5, 31, 8, 10, 18, 20, 19, 4, 29, 30, 9, 1, 2, 6, 21, 22, 23, 24, 25, 26, 32]
  

• C₃H₄N₁O₃
  Fragment probability: 0.83
  Fragment mass: 104.08439999999999
  Fragment main chain atoms: [3, 5, 8]
  Fragment all atoms: [3, 27, 28, 18, 5, 31, 10, 8, 15, 14, 38]
  

• C₉H₁₃N₂O₄
  Fragment probability: 0.53
  Fragment mass: 253.18890000000002
  Fragment main chain atoms: [3, 18, 20, 19, 4, 9, 6, 7]
  Fragment all atoms: [3, 27, 28, 5, 31, 8, 10, 18, 20, 19, 4, 29, 30, 9, 1, 2, 21, 22, 23, 24, 25, 26, 6, 32, 12, 37, 7, 13, 11]
  

• C₈H₁₃N₁O₄
  Fragment probability: 0.62
  Fragment mass: 210.10150000000004
  Fragment main chain atoms: [4, 19, 20, 18, 3, 5, 8]
  Fragment all atoms: [4, 29, 30, 9, 1, 2, 6, 21, 22, 23, 24, 25, 26, 32, 19, 20, 18, 3, 27, 28, 5, 31, 10, 8, 15, 14, 38]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [4, 9, 1]
  Fragment all atoms: [4, 29, 30, 19, 9, 2, 6, 24, 25, 26, 32, 7, 12, 37, 1, 21, 22, 23]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [4, 9, 6, 7]
  Fragment all atoms: [4, 29, 30, 19, 9, 1, 2, 21, 22, 23, 24, 25, 26, 6, 32, 12, 37, 7, 13, 11]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [4, 9]
  Fragment all atoms: [4, 29, 30, 19, 9]
  

• C₉H₁₄N₂O₆
  Fragment probability: 0.65
  Fragment mass: 298.2063
  Fragment main chain atoms: [8, 5, 3, 18, 20, 19, 4, 9, 6, 7]
  Fragment all atoms: [8, 15, 14, 38, 5, 31, 10, 3, 27, 28, 18, 20, 19, 4, 29, 30, 9, 1, 2, 21, 22, 23, 24, 25, 26, 6, 32, 12, 37, 7, 13, 11]
  

• C₅H₆N₁O₄
  Fragment probability: 0.64
  Fragment mass: 270.19620000000003
  Fragment main chain atoms: [8, 5, 3, 18, 20, 19, 4, 9]
  Fragment all atoms: [8, 15, 14, 38, 5, 31, 10, 3, 27, 28, 18, 20, 19, 4, 29, 30, 9]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 9]
  Fragment all atoms: [1, 21, 22, 23, 9]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 9]
  Fragment all atoms: [2, 24, 25, 26, 9]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [7, 6, 9]
  Fragment all atoms: [7, 13, 11, 6, 32, 12, 37, 9]
  

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: