Logo Cheminformatics Tool for Probabilistic Identification of Carbohydrates
(CTPIC)
v 1.1 (Spring 2020)
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Process a structure file
Publication files:

Submission ID: DWE
File name: alatis_output_compound.sdf

Formula: C50H66N6O20P2
Compound mass: 1133.0322000000049
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.88
  • Compound probability: 0.38

List of identified carbohydrate fragments:

  • C9H16N1O3
    Fragment probability: 0.58
    Fragment mass: 175.2248
    Fragment main chain atoms: [22, 69, 26, 30, 73, 32, 28, 71, 24]
    Fragment all atoms: [22, 106, 107, 16, 94, 95, 45, 69, 26, 114, 115, 30, 122, 123, 73, 32, 126, 127, 28, 118, 119, 71, 24, 110, 111, 20, 102, 103, 53]

  • C5H8O2
    Fragment probability: 0.60
    Fragment mass: 88.10479999999998
    Fragment main chain atoms: [22, 69, 26]
    Fragment all atoms: [22, 106, 107, 16, 94, 95, 45, 69, 26, 114, 115, 30, 122, 123, 73]

  • C7H12O3
    Fragment probability: 0.64
    Fragment mass: 132.1572
    Fragment main chain atoms: [22, 69, 26, 30, 73, 32, 28]
    Fragment all atoms: [22, 106, 107, 16, 94, 95, 45, 69, 26, 114, 115, 30, 122, 123, 73, 32, 126, 127, 28, 118, 119, 71]

  • C10H16N1O4
    Fragment probability: 0.57
    Fragment mass: 199.2462
    Fragment main chain atoms: [22, 69, 26, 30, 73, 32, 28, 71, 24, 20, 53, 49]
    Fragment all atoms: [22, 106, 107, 16, 94, 95, 45, 69, 26, 114, 115, 30, 122, 123, 73, 32, 126, 127, 28, 118, 119, 71, 24, 110, 111, 20, 102, 103, 53, 49, 61]

  • C9H16N1O3
    Fragment probability: 0.58
    Fragment mass: 175.2248
    Fragment main chain atoms: [23, 70, 27, 31, 74, 33, 29, 72, 25]
    Fragment all atoms: [23, 108, 109, 17, 96, 97, 46, 70, 27, 116, 117, 31, 124, 125, 74, 33, 128, 129, 29, 120, 121, 72, 25, 112, 113, 21, 104, 105, 54]

  • C5H8O2
    Fragment probability: 0.60
    Fragment mass: 88.10479999999998
    Fragment main chain atoms: [23, 70, 27]
    Fragment all atoms: [23, 108, 109, 17, 96, 97, 46, 70, 27, 116, 117, 31, 124, 125, 74]

  • C7H12O3
    Fragment probability: 0.64
    Fragment mass: 132.1572
    Fragment main chain atoms: [23, 70, 27, 31, 74, 33, 29]
    Fragment all atoms: [23, 108, 109, 17, 96, 97, 46, 70, 27, 116, 117, 31, 124, 125, 74, 33, 128, 129, 29, 120, 121, 72]

  • C10H16N1O4
    Fragment probability: 0.57
    Fragment mass: 199.2462
    Fragment main chain atoms: [23, 70, 27, 31, 74, 33, 29, 72, 25, 21, 54, 50]
    Fragment all atoms: [23, 108, 109, 17, 96, 97, 46, 70, 27, 116, 117, 31, 124, 125, 74, 33, 128, 129, 29, 120, 121, 72, 25, 112, 113, 21, 104, 105, 54, 50, 62]

  • C6H12N1O3
    Fragment probability: 0.69
    Fragment mass: 147.1718
    Fragment main chain atoms: [24, 71, 28, 32, 73, 30, 26]
    Fragment all atoms: [24, 110, 111, 20, 102, 103, 53, 71, 28, 118, 119, 32, 126, 127, 73, 30, 122, 123, 26, 114, 115, 69]

  • C4H8N1O2
    Fragment probability: 0.67
    Fragment mass: 103.11939999999998
    Fragment main chain atoms: [24, 71, 28]
    Fragment all atoms: [24, 110, 111, 20, 102, 103, 53, 71, 28, 118, 119, 32, 126, 127, 73]

  • C3H4N1O2
    Fragment probability: 0.57
    Fragment mass: 83.0884
    Fragment main chain atoms: [24, 20, 53, 49]
    Fragment all atoms: [24, 110, 111, 71, 20, 102, 103, 53, 49, 61]

  • C6H12N1O3
    Fragment probability: 0.69
    Fragment mass: 147.1718
    Fragment main chain atoms: [25, 72, 29, 33, 74, 31, 27]
    Fragment all atoms: [25, 112, 113, 21, 104, 105, 54, 72, 29, 120, 121, 33, 128, 129, 74, 31, 124, 125, 27, 116, 117, 70]

  • C4H8N1O2
    Fragment probability: 0.67
    Fragment mass: 103.11939999999998
    Fragment main chain atoms: [25, 72, 29]
    Fragment all atoms: [25, 112, 113, 21, 104, 105, 54, 72, 29, 120, 121, 33, 128, 129, 74]

  • C3H4N1O2
    Fragment probability: 0.57
    Fragment mass: 83.0884
    Fragment main chain atoms: [25, 21, 54, 50]
    Fragment all atoms: [25, 112, 113, 72, 21, 104, 105, 54, 50, 62]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [26, 30, 73, 32, 28]
    Fragment all atoms: [26, 114, 115, 69, 30, 122, 123, 73, 32, 126, 127, 28, 118, 119, 71]

  • C7H12N1O4
    Fragment probability: 0.67
    Fragment mass: 171.1932
    Fragment main chain atoms: [26, 30, 73, 32, 28, 71, 24, 20, 53, 49]
    Fragment all atoms: [26, 114, 115, 69, 30, 122, 123, 73, 32, 126, 127, 28, 118, 119, 71, 24, 110, 111, 20, 102, 103, 53, 49, 61]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [27, 31, 74, 33, 29]
    Fragment all atoms: [27, 116, 117, 70, 31, 124, 125, 74, 33, 128, 129, 29, 120, 121, 72]

  • C7H12N1O4
    Fragment probability: 0.67
    Fragment mass: 171.1932
    Fragment main chain atoms: [27, 31, 74, 33, 29, 72, 25, 21, 54, 50]
    Fragment all atoms: [27, 116, 117, 70, 31, 124, 125, 74, 33, 128, 129, 29, 120, 121, 72, 25, 112, 113, 21, 104, 105, 54, 50, 62]

  • C5H8N1O3
    Fragment probability: 0.64
    Fragment mass: 127.1408
    Fragment main chain atoms: [28, 71, 24, 20, 53, 49]
    Fragment all atoms: [28, 118, 119, 32, 126, 127, 73, 71, 24, 110, 111, 20, 102, 103, 53, 49, 61]

  • C5H8N1O3
    Fragment probability: 0.64
    Fragment mass: 127.1408
    Fragment main chain atoms: [29, 72, 25, 21, 54, 50]
    Fragment all atoms: [29, 120, 121, 33, 128, 129, 74, 72, 25, 112, 113, 21, 104, 105, 54, 50, 62]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
DWE6FNA
DW86FN9
DWQ6FNB
DWK6FNC
0KB4DHM
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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:

For any question or concern please contact Hesam Dashti (hdashti@bwh.harvard.edu).