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

Submission ID: 48H
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.67

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.12100000000004
  Fragment main chain atoms: [36, 17, 14, 13, 9]
  Fragment all atoms: [36, 17, 55, 23, 14, 54, 29, 61, 13, 53, 28, 60, 9, 52, 4, 47, 48, 35]
  

• C₂H₄O₃
  Fragment probability: 0.97
  Fragment mass: 263.0561
  Fragment main chain atoms: [3, 34, 38, 37, 39, 35, 4]
  Fragment all atoms: [3, 45, 46, 34, 38, 37, 39, 35, 4, 47, 48]
  

• C₇H₁₀N₁O₅
  Fragment probability: 0.67
  Fragment mass: 188.1576
  Fragment main chain atoms: [3, 8, 12, 7, 19, 2, 10]
  Fragment all atoms: [3, 45, 46, 34, 8, 51, 24, 58, 12, 27, 7, 1, 40, 41, 42, 19, 2, 43, 44, 10, 25, 26, 59]
  

• C₅H₇N₁O₃
  Fragment probability: 0.59
  Fragment mass: 129.1137
  Fragment main chain atoms: [3, 8, 12, 7, 1]
  Fragment all atoms: [3, 45, 46, 34, 8, 51, 24, 58, 12, 27, 7, 19, 1, 40, 41, 42]
  

• C₃H₄O₃
  Fragment probability: 0.97
  Fragment mass: 98.0799
  Fragment main chain atoms: [3, 8, 12]
  Fragment all atoms: [3, 45, 46, 34, 8, 51, 24, 58, 12, 27]
  

• C₄H₄O₃
  Fragment probability: 0.62
  Fragment mass: 115.107
  Fragment main chain atoms: [3, 8, 12, 7]
  Fragment all atoms: [3, 45, 46, 34, 8, 51, 24, 58, 12, 27, 7]
  

• C₈H₁₂N₁O₇
  Fragment probability: 0.76
  Fragment mass: 391.16189999999995
  Fragment main chain atoms: [4, 35, 39, 37, 38, 34, 3, 8, 12, 7, 19, 2, 10]
  Fragment all atoms: [4, 47, 48, 35, 39, 37, 38, 34, 3, 45, 46, 8, 51, 24, 58, 12, 27, 7, 1, 40, 41, 42, 19, 2, 43, 44, 10, 25, 26, 59]
  

• C₄H₆O₅
  Fragment probability: 0.88
  Fragment mass: 301.0842
  Fragment main chain atoms: [4, 35, 39, 37, 38, 34, 3, 8, 12]
  Fragment all atoms: [4, 47, 48, 35, 39, 37, 38, 34, 3, 45, 46, 8, 51, 24, 58, 12, 27]
  

• C₅H₆O₅
  Fragment probability: 0.96
  Fragment mass: 318.11129999999997
  Fragment main chain atoms: [4, 35, 39, 37, 38, 34, 3, 8, 12, 7]
  Fragment all atoms: [4, 47, 48, 35, 39, 37, 38, 34, 3, 45, 46, 8, 51, 24, 58, 12, 27, 7]
  

• C₆H₇N₁O₃
  Fragment probability: 0.50
  Fragment mass: 128.1058
  Fragment main chain atoms: [10, 2, 19, 7, 1]
  Fragment all atoms: [10, 25, 26, 59, 2, 43, 44, 19, 7, 12, 8, 51, 27, 1, 40, 41, 42]
  

• C₅H₆N₁O₃
  Fragment probability: 0.55
  Fragment mass: 142.13230000000001
  Fragment main chain atoms: [10, 2, 19, 7, 12]
  Fragment all atoms: [10, 25, 26, 59, 2, 43, 44, 19, 7, 1, 40, 41, 42, 12, 27]
  

• C₃H₃N₁O₂
  Fragment probability: 0.50
  Fragment mass: 128.10580000000002
  Fragment main chain atoms: [10, 2, 19, 7]
  Fragment all atoms: [10, 25, 26, 59, 2, 43, 44, 19, 7]
  

• C₃H₃N₁O₁
  Fragment probability: 0.36
  Fragment mass: 83.08840000000001
  Fragment main chain atoms: [1, 7, 12]
  Fragment all atoms: [1, 40, 41, 42, 7, 19, 12, 27]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.0552
  Fragment main chain atoms: [1, 7]
  Fragment all atoms: [1, 40, 41, 42, 7]
  

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: