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: PEW
File name: alatis_output_compound.sdf

Formula: Br2C39H76N1O8P1
Compound mass: 877.8013999999961
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.98
  • Compound probability: 0.37

List of identified carbohydrate fragments:

  • C5H9N1O4
    Fragment probability: 0.77
    Fragment mass: 213.12520000000004
    Fragment main chain atoms: [32, 48, 51, 49, 34, 35, 33]
    Fragment all atoms: [32, 116, 117, 31, 114, 115, 42, 48, 51, 49, 34, 120, 121, 35, 122, 50, 33, 118, 119, 47]

  • C3H6N1O2
    Fragment probability: 0.71
    Fragment mass: 183.0993
    Fragment main chain atoms: [32, 48, 51, 49, 34]
    Fragment all atoms: [32, 116, 117, 31, 114, 115, 42, 48, 51, 49, 34, 120, 121]

  • C8H13N1O5
    Fragment probability: 0.68
    Fragment mass: 239.16240000000005
    Fragment main chain atoms: [32, 48, 51, 49, 34, 35, 33, 47, 38]
    Fragment all atoms: [32, 116, 117, 31, 114, 115, 42, 48, 51, 49, 34, 120, 121, 35, 122, 50, 33, 118, 119, 47, 38, 29, 110, 111, 25, 102, 103, 43]

  • C8H13N1O5
    Fragment probability: 0.68
    Fragment mass: 239.1624
    Fragment main chain atoms: [32, 48, 51, 49, 34, 35, 50, 39]
    Fragment all atoms: [32, 116, 117, 31, 114, 115, 42, 48, 51, 49, 34, 120, 121, 35, 122, 33, 118, 119, 47, 50, 39, 30, 112, 113, 26, 104, 105, 44]

  • C3H5O3
    Fragment probability: 0.98
    Fragment mass: 89.06979999999999
    Fragment main chain atoms: [33, 35, 34]
    Fragment all atoms: [33, 118, 119, 47, 35, 122, 50, 34, 120, 121, 49]

  • C4H6O2
    Fragment probability: 0.62
    Fragment mass: 85.08109999999999
    Fragment main chain atoms: [33, 47, 38]
    Fragment all atoms: [33, 118, 119, 47, 38, 29, 110, 111, 25, 102, 103, 43]

  • C6H9O4
    Fragment probability: 0.71
    Fragment mass: 115.10699999999999
    Fragment main chain atoms: [33, 35, 50, 39]
    Fragment all atoms: [33, 118, 119, 47, 35, 122, 34, 120, 121, 49, 50, 39, 30, 112, 113, 26, 104, 105, 44]

  • C6H9O4
    Fragment probability: 0.71
    Fragment mass: 115.10699999999999
    Fragment main chain atoms: [34, 35, 33, 47, 38]
    Fragment all atoms: [34, 120, 121, 49, 35, 122, 50, 33, 118, 119, 47, 38, 29, 110, 111, 25, 102, 103, 43]

  • C9H13O5
    Fragment probability: 0.64
    Fragment mass: 141.1442
    Fragment main chain atoms: [38, 47, 33, 35, 50, 39]
    Fragment all atoms: [38, 29, 110, 111, 25, 102, 103, 43, 47, 33, 118, 119, 35, 122, 34, 120, 121, 49, 50, 39, 30, 112, 113, 26, 104, 105, 44]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
PEW2HIT
PC92HG3
2HH1
PCK2HG9
PS22HJ6
PGK2HHK
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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).