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

Submission ID: F2G
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.68
• Compound probability: 0.90

List of identified carbohydrate fragments:

• C₁₃H₂₅N₃O₄
  Fragment probability: 0.57
  Fragment mass: 217.24160000000003
  Fragment main chain atoms: [11, 31, 21, 24, 18, 20, 22, 13, 19]
  Fragment all atoms: [11, 56, 57, 15, 61, 8, 9, 50, 51, 52, 53, 31, 21, 67, 30, 76, 24, 18, 64, 12, 58, 1, 2, 32, 33, 34, 35, 36, 37, 20, 66, 29, 75, 22, 13, 59, 3, 38, 39, 40, 19, 65, 28, 74, 23]
  

• C₁₀H₁₉N₂O₃
  Fragment probability: 0.57
  Fragment mass: 144.14810000000003
  Fragment main chain atoms: [11, 31, 21, 24, 18, 20]
  Fragment all atoms: [11, 56, 57, 15, 61, 8, 9, 50, 51, 52, 53, 31, 21, 67, 30, 76, 24, 18, 64, 12, 58, 1, 2, 32, 33, 34, 35, 36, 37, 20, 66, 29, 75, 22]
  

• C₈H₁₇N₂O₄
  Fragment probability: 0.64
  Fragment mass: 160.1706
  Fragment main chain atoms: [17, 10, 16, 23, 19]
  Fragment all atoms: [17, 63, 26, 27, 72, 73, 10, 54, 55, 16, 62, 14, 60, 4, 41, 42, 43, 25, 71, 23, 19, 65, 13, 59, 3, 38, 39, 40, 22, 28, 74]
  

• C₁₁H₂₁N₃O₅
  Fragment probability: 0.62
  Fragment mass: 233.2641
  Fragment main chain atoms: [17, 10, 16, 23, 19, 13, 22, 20]
  Fragment all atoms: [17, 63, 26, 27, 72, 73, 10, 54, 55, 16, 62, 14, 60, 4, 41, 42, 43, 25, 71, 23, 19, 65, 28, 74, 13, 59, 3, 38, 39, 40, 22, 20, 66, 18, 64, 12, 58, 24, 29, 75]
  

• C₅H₁₁N₁O₃
  Fragment probability: 0.68
  Fragment mass: 134.1532
  Fragment main chain atoms: [17, 10, 16, 14, 4]
  Fragment all atoms: [17, 63, 26, 27, 72, 73, 10, 54, 55, 16, 62, 23, 14, 60, 25, 71, 4, 41, 42, 43]
  

• C₆H₁₀N₃O₂
  Fragment probability: 0.47
  Fragment mass: 114.14530000000002
  Fragment main chain atoms: [19, 13, 22, 20]
  Fragment all atoms: [19, 65, 28, 74, 23, 13, 59, 3, 38, 39, 40, 22, 20, 66, 18, 64, 12, 58, 24, 29, 75]
  

• C₈H₁₆N₃O₂
  Fragment probability: 0.53
  Fragment mass: 174.24000000000004
  Fragment main chain atoms: [19, 13, 22, 20, 18, 12, 1]
  Fragment all atoms: [19, 65, 28, 74, 23, 13, 59, 3, 38, 39, 40, 22, 20, 66, 29, 75, 18, 64, 24, 12, 58, 2, 35, 36, 37, 1, 32, 33, 34]
  

• C₃H₆N₂O₁
  Fragment probability: 0.50
  Fragment mass: 73.0935
  Fragment main chain atoms: [19, 13, 3]
  Fragment all atoms: [19, 65, 28, 74, 23, 13, 59, 22, 3, 38, 39, 40]
  

• C₈H₁₅N₂O₂
  Fragment probability: 0.53
  Fragment mass: 128.17180000000002
  Fragment main chain atoms: [19, 23, 16, 14, 4]
  Fragment all atoms: [19, 65, 13, 59, 3, 38, 39, 40, 22, 28, 74, 23, 16, 62, 10, 54, 55, 17, 63, 14, 60, 25, 71, 4, 41, 42, 43]
  

• C₅H₁₀N₂O₁
  Fragment probability: 0.50
  Fragment mass: 101.14650000000002
  Fragment main chain atoms: [20, 18, 12, 1]
  Fragment all atoms: [20, 66, 29, 75, 22, 18, 64, 24, 12, 58, 2, 35, 36, 37, 1, 32, 33, 34]
  

• C₁₁H₁₉N₃O₃
  Fragment probability: 0.50
  Fragment mass: 201.26530000000005
  Fragment main chain atoms: [20, 22, 13, 19, 23, 16, 14, 4]
  Fragment all atoms: [20, 66, 18, 64, 12, 58, 24, 29, 75, 22, 13, 59, 3, 38, 39, 40, 19, 65, 28, 74, 23, 16, 62, 10, 54, 55, 17, 63, 14, 60, 25, 71, 4, 41, 42, 43]
  

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: