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

Submission ID: CYU
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.57

List of identified carbohydrate fragments:

• C₁₀H₁₄O₄
  Fragment probability: 1.00
  Fragment mass: 155.17070000000004
  Fragment main chain atoms: [46, 49, 50, 68, 45]
  Fragment all atoms: [46, 143, 69, 49, 8, 9, 92, 93, 94, 95, 96, 97, 50, 26, 125, 126, 39, 136, 67, 68, 45, 142, 41, 138, 25, 123, 124, 65]
  

• C₅H₉N₁O₂
  Fragment probability: 0.59
  Fragment mass: 131.15259999999998
  Fragment main chain atoms: [28, 37, 54, 10]
  Fragment all atoms: [28, 128, 129, 64, 37, 134, 43, 140, 44, 141, 58, 148, 54, 10, 98, 99, 100]
  

• C₅H₉N₁O₂
  Fragment probability: 0.59
  Fragment mass: 131.15259999999998
  Fragment main chain atoms: [28, 37, 54, 11]
  Fragment all atoms: [28, 128, 129, 64, 37, 134, 43, 140, 44, 141, 58, 148, 54, 11, 101, 102, 103]
  

• C₄H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 72.08560000000001
  Fragment main chain atoms: [28, 64, 12]
  Fragment all atoms: [28, 128, 129, 37, 134, 43, 140, 54, 64, 12, 104, 105, 106]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 100.09570000000002
  Fragment main chain atoms: [28, 37, 43]
  Fragment all atoms: [28, 128, 129, 64, 37, 134, 54, 43, 140, 58, 148]
  

• C₅H₇N₂O₄
  Fragment probability: 0.62
  Fragment mass: 128.10580000000002
  Fragment main chain atoms: [28, 37, 43, 44]
  Fragment all atoms: [28, 128, 129, 64, 37, 134, 54, 43, 140, 58, 148, 44, 141, 47, 60, 52, 59, 149]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [1, 29]
  Fragment all atoms: [1, 71, 72, 73, 29]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 52.0744
  Fragment main chain atoms: [2, 30]
  Fragment all atoms: [2, 74, 75, 76, 30]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 52.0744
  Fragment main chain atoms: [4, 32]
  Fragment all atoms: [4, 80, 81, 82, 32]
  

• C₆H₁₂N₁O₂
  Fragment probability: 0.62
  Fragment mass: 146.18699999999998
  Fragment main chain atoms: [10, 54, 37, 28, 64, 12]
  Fragment all atoms: [10, 98, 99, 100, 54, 37, 134, 43, 140, 44, 141, 58, 148, 28, 128, 129, 64, 12, 104, 105, 106]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 144.17120000000003
  Fragment main chain atoms: [10, 54, 37, 43]
  Fragment all atoms: [10, 98, 99, 100, 54, 37, 134, 28, 128, 129, 64, 43, 140, 58, 148]
  

• C₆H₁₀N₂O₄
  Fragment probability: 0.64
  Fragment mass: 172.1813
  Fragment main chain atoms: [10, 54, 37, 43, 44]
  Fragment all atoms: [10, 98, 99, 100, 54, 37, 134, 28, 128, 129, 64, 43, 140, 58, 148, 44, 141, 47, 60, 52, 59, 149]
  

• C₆H₁₂N₁O₂
  Fragment probability: 0.62
  Fragment mass: 146.18699999999998
  Fragment main chain atoms: [11, 54, 37, 28, 64, 12]
  Fragment all atoms: [11, 101, 102, 103, 54, 37, 134, 43, 140, 44, 141, 58, 148, 28, 128, 129, 64, 12, 104, 105, 106]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 144.17120000000003
  Fragment main chain atoms: [11, 54, 37, 43]
  Fragment all atoms: [11, 101, 102, 103, 54, 37, 134, 28, 128, 129, 64, 43, 140, 58, 148]
  

• C₆H₁₀N₂O₄
  Fragment probability: 0.64
  Fragment mass: 172.1813
  Fragment main chain atoms: [11, 54, 37, 43, 44]
  Fragment all atoms: [11, 101, 102, 103, 54, 37, 134, 28, 128, 129, 64, 43, 140, 58, 148, 44, 141, 47, 60, 52, 59, 149]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [12, 64, 28, 37, 43]
  Fragment all atoms: [12, 104, 105, 106, 64, 28, 128, 129, 37, 134, 54, 43, 140, 58, 148]
  

• C₆H₁₀N₂O₄
  Fragment probability: 0.64
  Fragment mass: 143.14020000000002
  Fragment main chain atoms: [12, 64, 28, 37, 43, 44]
  Fragment all atoms: [12, 104, 105, 106, 64, 28, 128, 129, 37, 134, 54, 43, 140, 58, 148, 44, 141, 47, 60, 52, 59, 149]
  

• C₄H₇O₁
  Fragment probability: 0.56
  Fragment mass: 87.09689999999999
  Fragment main chain atoms: [13, 65, 41]
  Fragment all atoms: [13, 107, 108, 109, 65, 41, 138, 25, 123, 124, 38, 135]
  

• C₅H₇N₂O₃
  Fragment probability: 0.54
  Fragment mass: 81.0726
  Fragment main chain atoms: [43, 44]
  Fragment all atoms: [43, 140, 37, 134, 28, 128, 129, 54, 58, 148, 44, 141, 47, 60, 52, 59, 149]
  

• C₂H₂N₁O₂
  Fragment probability: 0.76
  Fragment mass: 71.0546
  Fragment main chain atoms: [44, 47]
  Fragment all atoms: [44, 141, 59, 149, 47, 60, 52]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 66.08109999999999
  Fragment main chain atoms: [15, 18]
  Fragment all atoms: [15, 111, 19, 115, 116, 40, 137, 18, 114]
  

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: