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

Submission ID: 168
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.90
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₄H₇N₁O₂
  Fragment probability: 0.61
  Fragment mass: 86.1121
  Fragment main chain atoms: [10, 26, 12]
  Fragment all atoms: [10, 52, 53, 9, 50, 51, 19, 26, 12, 1, 28, 29, 30, 21]
  

• C₆H₈N₂O₃
  Fragment probability: 0.50
  Fragment mass: 172.1813
  Fragment main chain atoms: [10, 9, 19, 13, 7, 8, 20, 15]
  Fragment all atoms: [10, 52, 53, 26, 9, 50, 51, 19, 13, 22, 7, 46, 47, 8, 48, 49, 20, 15, 24]
  

• C₁₀H₁₈O₂
  Fragment probability: 0.55
  Fragment mass: 66.05799999999999
  Fragment main chain atoms: [11, 27, 16]
  Fragment all atoms: [11, 54, 55, 18, 14, 5, 6, 56, 40, 41, 42, 43, 44, 45, 27, 16, 17, 2, 3, 4, 31, 32, 33, 34, 35, 36, 37, 38, 39, 25]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [11, 18, 5]
  Fragment all atoms: [11, 54, 55, 27, 18, 14, 6, 56, 15, 23, 59, 43, 44, 45, 5, 40, 41, 42]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [11, 18, 14, 15]
  Fragment all atoms: [11, 54, 55, 27, 18, 5, 6, 40, 41, 42, 43, 44, 45, 14, 56, 23, 59, 15, 24, 20]
  

• C₇H₉O₂
  Fragment probability: 0.46
  Fragment mass: 127.16060000000002
  Fragment main chain atoms: [11, 27, 16, 17]
  Fragment all atoms: [11, 54, 55, 18, 14, 5, 6, 56, 40, 41, 42, 43, 44, 45, 27, 16, 25, 17]
  

• C₁₁H₁₉N₁O₄
  Fragment probability: 0.59
  Fragment mass: 154.16280000000003
  Fragment main chain atoms: [16, 27, 11, 18, 14, 15]
  Fragment all atoms: [16, 17, 2, 3, 4, 31, 32, 33, 34, 35, 36, 37, 38, 39, 25, 27, 11, 54, 55, 18, 5, 6, 40, 41, 42, 43, 44, 45, 14, 56, 23, 59, 15, 24, 20]
  

• C₂O₂
  Fragment probability: 0.90
  Fragment mass: 101.12340000000002
  Fragment main chain atoms: [16, 17]
  Fragment all atoms: [16, 25, 27, 17]
  

• C₇H₁₁O₂
  Fragment probability: 0.54
  Fragment mass: 109.14540000000001
  Fragment main chain atoms: [16, 27, 11, 18]
  Fragment all atoms: [16, 17, 2, 3, 4, 31, 32, 33, 34, 35, 36, 37, 38, 39, 25, 27, 11, 54, 55, 18]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [5, 18]
  Fragment all atoms: [5, 40, 41, 42, 18]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [6, 18]
  Fragment all atoms: [6, 43, 44, 45, 18]
  

• C₈H₁₀N₁O₄
  Fragment probability: 0.53
  Fragment mass: 215.26540000000003
  Fragment main chain atoms: [15, 14, 18, 11, 27, 16, 17]
  Fragment all atoms: [15, 24, 20, 14, 56, 23, 59, 18, 5, 6, 40, 41, 42, 43, 44, 45, 11, 54, 55, 27, 16, 25, 17]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [15, 14, 18]
  Fragment all atoms: [15, 24, 20, 14, 56, 23, 59, 18]
  

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: