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

Submission ID: NAY
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.97
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₉H₁₅N₁O₇
  Fragment probability: 0.76
  Fragment mass: 250.2252000000001
  Fragment main chain atoms: [4, 8, 10, 9, 6, 2, 3, 7, 11]
  Fragment all atoms: [4, 28, 29, 13, 35, 8, 31, 16, 36, 10, 33, 18, 38, 9, 32, 17, 37, 6, 30, 12, 2, 24, 25, 3, 26, 27, 7, 15, 11, 19, 20, 39]
  

• C₉H₁₇N₁O₅
  Fragment probability: 0.71
  Fragment mass: 206.21570000000006
  Fragment main chain atoms: [4, 8, 10, 9, 6, 12, 5, 1]
  Fragment all atoms: [4, 28, 29, 13, 35, 8, 31, 16, 36, 10, 33, 18, 38, 9, 32, 17, 37, 6, 30, 2, 24, 25, 3, 26, 27, 12, 5, 14, 1, 21, 22, 23]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [4, 8]
  Fragment all atoms: [4, 28, 29, 13, 35, 8, 31, 16, 36]
  

• C₆H₁₂N₁O₄
  Fragment probability: 0.77
  Fragment mass: 132.13740000000004
  Fragment main chain atoms: [4, 8, 10, 9]
  Fragment all atoms: [4, 28, 29, 13, 35, 8, 31, 16, 36, 10, 33, 18, 38, 9, 32, 6, 30, 2, 24, 25, 12, 17, 37]
  

• C₅H₁₀O₄
  Fragment probability: 0.90
  Fragment mass: 104.10420000000002
  Fragment main chain atoms: [4, 8, 10]
  Fragment all atoms: [4, 28, 29, 13, 35, 8, 31, 16, 36, 10, 33, 9, 32, 6, 30, 17, 37, 18, 38]
  

• C₈H₁₄N₁O₅
  Fragment probability: 0.71
  Fragment mass: 234.22580000000005
  Fragment main chain atoms: [4, 8, 10, 9, 6, 2, 3, 7]
  Fragment all atoms: [4, 28, 29, 13, 35, 8, 31, 16, 36, 10, 33, 18, 38, 9, 32, 17, 37, 6, 30, 12, 2, 24, 25, 3, 26, 27, 7, 15]
  

• C₆H₈N₁O₄
  Fragment probability: 0.62
  Fragment mass: 172.15820000000005
  Fragment main chain atoms: [11, 7, 3, 2, 6, 9]
  Fragment all atoms: [11, 19, 20, 39, 7, 15, 3, 26, 27, 2, 24, 25, 6, 30, 12, 9, 32, 17, 37]
  

• C₇H₁₀N₁O₅
  Fragment probability: 0.67
  Fragment mass: 202.1841000000001
  Fragment main chain atoms: [11, 7, 3, 2, 6, 9, 10]
  Fragment all atoms: [11, 19, 20, 39, 7, 15, 3, 26, 27, 2, 24, 25, 6, 30, 12, 9, 32, 17, 37, 10, 33, 18, 38]
  

• C₄H₅O₃
  Fragment probability: 0.69
  Fragment mass: 71.05460000000001
  Fragment main chain atoms: [11, 7]
  Fragment all atoms: [11, 19, 20, 39, 7, 3, 26, 27, 2, 24, 25, 15]
  

• C₆H₁₀N₁O₂
  Fragment probability: 0.54
  Fragment mass: 128.14870000000002
  Fragment main chain atoms: [1, 5, 12, 6, 9]
  Fragment all atoms: [1, 21, 22, 23, 5, 14, 12, 6, 30, 2, 24, 25, 3, 26, 27, 9, 32, 17, 37]
  

• C₇H₁₂N₁O₃
  Fragment probability: 0.60
  Fragment mass: 158.17460000000003
  Fragment main chain atoms: [1, 5, 12, 6, 9, 10]
  Fragment all atoms: [1, 21, 22, 23, 5, 14, 12, 6, 30, 2, 24, 25, 3, 26, 27, 9, 32, 17, 37, 10, 33, 18, 38]
  

• C₄H₇N₁O₂
  Fragment probability: 0.61
  Fragment mass: 84.0963
  Fragment main chain atoms: [9, 10]
  Fragment all atoms: [9, 32, 6, 30, 2, 24, 25, 12, 17, 37, 10, 33, 18, 38]
  

• C₅H₇N₁O₂
  Fragment probability: 0.50
  Fragment mass: 156.1588
  Fragment main chain atoms: [9, 6, 2, 3, 7]
  Fragment all atoms: [9, 32, 17, 37, 6, 30, 12, 2, 24, 25, 3, 26, 27, 7, 15]
  

• C₆H₉N₁O₃
  Fragment probability: 0.58
  Fragment mass: 186.18470000000002
  Fragment main chain atoms: [10, 9, 6, 2, 3, 7]
  Fragment all atoms: [10, 33, 18, 38, 9, 32, 17, 37, 6, 30, 12, 2, 24, 25, 3, 26, 27, 7, 15]
  

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: