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

Submission ID: PG6
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₁₀H₂₀O₆
  Fragment probability: 0.80
  Fragment mass: 236.26140000000007
  Fragment main chain atoms: [3, 5, 15, 7, 9, 17, 11, 12, 18, 10, 8, 16, 6, 4]
  Fragment all atoms: [3, 25, 26, 13, 5, 29, 30, 15, 7, 33, 34, 9, 37, 38, 17, 11, 41, 42, 12, 43, 44, 18, 10, 39, 40, 8, 35, 36, 16, 6, 31, 32, 4, 27, 28, 14]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [3, 5, 15, 7]
  Fragment all atoms: [3, 25, 26, 13, 5, 29, 30, 15, 7, 33, 34, 9, 37, 38, 17]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 192.20900000000003
  Fragment main chain atoms: [3, 5, 15, 7, 9, 17, 11, 12, 18, 10, 8]
  Fragment all atoms: [3, 25, 26, 13, 5, 29, 30, 15, 7, 33, 34, 9, 37, 38, 17, 11, 41, 42, 12, 43, 44, 18, 10, 39, 40, 8, 35, 36, 16]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [3, 5, 15, 7, 9, 17, 11]
  Fragment all atoms: [3, 25, 26, 13, 5, 29, 30, 15, 7, 33, 34, 9, 37, 38, 17, 11, 41, 42, 12, 43, 44, 18]
  

• C₃H₇O₂
  Fragment probability: 0.75
  Fragment mass: 75.0862
  Fragment main chain atoms: [3, 13, 1]
  Fragment all atoms: [3, 25, 26, 5, 29, 30, 15, 13, 1, 19, 20, 21]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 192.20900000000003
  Fragment main chain atoms: [4, 6, 16, 8, 10, 18, 12, 11, 17, 9, 7]
  Fragment all atoms: [4, 27, 28, 14, 6, 31, 32, 16, 8, 35, 36, 10, 39, 40, 18, 12, 43, 44, 11, 41, 42, 17, 9, 37, 38, 7, 33, 34, 15]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [4, 6, 16, 8]
  Fragment all atoms: [4, 27, 28, 14, 6, 31, 32, 16, 8, 35, 36, 10, 39, 40, 18]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [4, 6, 16, 8, 10, 18, 12, 11]
  Fragment all atoms: [4, 27, 28, 14, 6, 31, 32, 16, 8, 35, 36, 10, 39, 40, 18, 12, 43, 44, 11, 41, 42, 17]
  

• C₃H₇O₂
  Fragment probability: 0.75
  Fragment mass: 75.0862
  Fragment main chain atoms: [4, 14, 2]
  Fragment all atoms: [4, 27, 28, 6, 31, 32, 16, 14, 2, 22, 23, 24]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [7, 9, 17, 11, 12, 18, 10, 8]
  Fragment all atoms: [7, 33, 34, 15, 9, 37, 38, 17, 11, 41, 42, 12, 43, 44, 18, 10, 39, 40, 8, 35, 36, 16]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [7, 9, 17, 11]
  Fragment all atoms: [7, 33, 34, 15, 9, 37, 38, 17, 11, 41, 42, 12, 43, 44, 18]
  

• C₅H₁₁O₃
  Fragment probability: 0.75
  Fragment mass: 119.1386
  Fragment main chain atoms: [7, 15, 5, 3, 13, 1]
  Fragment all atoms: [7, 33, 34, 9, 37, 38, 17, 15, 5, 29, 30, 3, 25, 26, 13, 1, 19, 20, 21]
  

• C₉H₁₉O₅
  Fragment probability: 0.75
  Fragment mass: 207.24340000000004
  Fragment main chain atoms: [7, 9, 17, 11, 12, 18, 10, 8, 16, 6, 4, 14, 2]
  Fragment all atoms: [7, 33, 34, 15, 9, 37, 38, 17, 11, 41, 42, 12, 43, 44, 18, 10, 39, 40, 8, 35, 36, 16, 6, 31, 32, 4, 27, 28, 14, 2, 22, 23, 24]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [8, 10, 18, 12, 11]
  Fragment all atoms: [8, 35, 36, 16, 10, 39, 40, 18, 12, 43, 44, 11, 41, 42, 17]
  

• C₉H₁₉O₅
  Fragment probability: 0.75
  Fragment mass: 207.24340000000004
  Fragment main chain atoms: [8, 10, 18, 12, 11, 17, 9, 7, 15, 5, 3, 13, 1]
  Fragment all atoms: [8, 35, 36, 16, 10, 39, 40, 18, 12, 43, 44, 11, 41, 42, 17, 9, 37, 38, 7, 33, 34, 15, 5, 29, 30, 3, 25, 26, 13, 1, 19, 20, 21]
  

• C₅H₁₁O₃
  Fragment probability: 0.75
  Fragment mass: 119.1386
  Fragment main chain atoms: [8, 16, 6, 4, 14, 2]
  Fragment all atoms: [8, 35, 36, 10, 39, 40, 18, 16, 6, 31, 32, 4, 27, 28, 14, 2, 22, 23, 24]
  

• C₇H₁₅O₄
  Fragment probability: 0.75
  Fragment mass: 163.191
  Fragment main chain atoms: [11, 17, 9, 7, 15, 5, 3, 13, 1]
  Fragment all atoms: [11, 41, 42, 12, 43, 44, 18, 17, 9, 37, 38, 7, 33, 34, 15, 5, 29, 30, 3, 25, 26, 13, 1, 19, 20, 21]
  

• C₇H₁₅O₄
  Fragment probability: 0.75
  Fragment mass: 163.191
  Fragment main chain atoms: [11, 12, 18, 10, 8, 16, 6, 4, 14, 2]
  Fragment all atoms: [11, 41, 42, 17, 12, 43, 44, 18, 10, 39, 40, 8, 35, 36, 16, 6, 31, 32, 4, 27, 28, 14, 2, 22, 23, 24]
  

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: