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

Submission ID: CZ3
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.50
• Compound probability: 0.50

List of identified carbohydrate fragments:

• C₁₀H₁₁N₃O₃
  Fragment probability: 0.37
  Fragment mass: 197.21060000000003
  Fragment main chain atoms: [27, 65, 33, 39, 49, 41, 31, 1]
  Fragment all atoms: [27, 109, 110, 15, 7, 65, 33, 119, 3, 75, 76, 77, 39, 123, 43, 63, 57, 49, 41, 61, 31, 117, 47, 1, 69, 70, 71]
  

• C₁₁H₁₄N₃O₃
  Fragment probability: 0.40
  Fragment mass: 212.24499999999998
  Fragment main chain atoms: [27, 65, 33, 39, 49, 41, 31, 47, 5]
  Fragment all atoms: [27, 109, 110, 15, 7, 65, 33, 119, 3, 75, 76, 77, 39, 123, 43, 63, 57, 49, 41, 61, 31, 117, 1, 69, 70, 71, 47, 5, 81, 82, 83]
  

• C₃H₂O₁
  Fragment probability: 0.33
  Fragment mass: 66.05799999999999
  Fragment main chain atoms: [27, 15, 7]
  Fragment all atoms: [27, 109, 110, 65, 15, 7]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 54.0473
  Fragment main chain atoms: [27, 15]
  Fragment all atoms: [27, 109, 110, 65, 15]
  

• C₁₀H₁₁N₃O₃
  Fragment probability: 0.37
  Fragment mass: 197.21060000000003
  Fragment main chain atoms: [28, 66, 34, 40, 50, 42, 32, 2]
  Fragment all atoms: [28, 111, 112, 16, 8, 66, 34, 120, 4, 78, 79, 80, 40, 124, 44, 64, 58, 50, 42, 62, 32, 118, 48, 2, 72, 73, 74]
  

• C₁₁H₁₄N₃O₃
  Fragment probability: 0.40
  Fragment mass: 212.24499999999998
  Fragment main chain atoms: [28, 66, 34, 40, 50, 42, 32, 48, 6]
  Fragment all atoms: [28, 111, 112, 16, 8, 66, 34, 120, 4, 78, 79, 80, 40, 124, 44, 64, 58, 50, 42, 62, 32, 118, 2, 72, 73, 74, 48, 6, 84, 85, 86]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 54.0473
  Fragment main chain atoms: [28, 16]
  Fragment all atoms: [28, 111, 112, 66, 16]
  

• C₇H₉N₃O₃
  Fragment probability: 0.44
  Fragment mass: 171.1734
  Fragment main chain atoms: [1, 31, 41, 49, 39, 33, 3]
  Fragment all atoms: [1, 69, 70, 71, 31, 117, 47, 41, 61, 49, 39, 123, 43, 63, 57, 33, 119, 65, 3, 75, 76, 77]
  

• C₄H₇N₂O₁
  Fragment probability: 0.45
  Fragment mass: 86.11210000000001
  Fragment main chain atoms: [1, 31, 47, 5]
  Fragment all atoms: [1, 69, 70, 71, 31, 117, 41, 61, 49, 47, 5, 81, 82, 83]
  

• C₇H₉N₃O₃
  Fragment probability: 0.44
  Fragment mass: 171.1734
  Fragment main chain atoms: [2, 32, 42, 50, 40, 34, 4]
  Fragment all atoms: [2, 72, 73, 74, 32, 118, 48, 42, 62, 50, 40, 124, 44, 64, 58, 34, 120, 66, 4, 78, 79, 80]
  

• C₄H₇N₂O₁
  Fragment probability: 0.45
  Fragment mass: 86.11210000000001
  Fragment main chain atoms: [2, 32, 48, 6]
  Fragment all atoms: [2, 72, 73, 74, 32, 118, 42, 62, 50, 48, 6, 84, 85, 86]
  

• C₈H₁₂N₃O₃
  Fragment probability: 0.47
  Fragment mass: 186.20779999999993
  Fragment main chain atoms: [3, 33, 39, 49, 41, 31, 47, 5]
  Fragment all atoms: [3, 75, 76, 77, 33, 119, 65, 39, 123, 43, 63, 57, 49, 41, 61, 31, 117, 1, 69, 70, 71, 47, 5, 81, 82, 83]
  

• C₈H₁₂N₃O₃
  Fragment probability: 0.47
  Fragment mass: 186.20779999999993
  Fragment main chain atoms: [4, 34, 40, 50, 42, 32, 48, 6]
  Fragment all atoms: [4, 78, 79, 80, 34, 120, 66, 40, 124, 44, 64, 58, 50, 42, 62, 32, 118, 2, 72, 73, 74, 48, 6, 84, 85, 86]
  

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: