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: 3BC
File name: alatis_output_compound.sdf

Formula: C38H56N6O8
Compound mass: 724.8843999999972
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.56
  • Compound probability: 0.58

List of identified carbohydrate fragments:

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 70.13250000000001
    Fragment main chain atoms: [1, 36]
    Fragment all atoms: [1, 53, 54, 55, 36]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 70.13250000000001
    Fragment main chain atoms: [2, 36]
    Fragment all atoms: [2, 56, 57, 58, 36]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 70.13250000000001
    Fragment main chain atoms: [3, 36]
    Fragment all atoms: [3, 59, 60, 61, 36]

  • C4H9O1
    Fragment probability: 0.56
    Fragment mass: 57.113899999999994
    Fragment main chain atoms: [4, 37, 5]
    Fragment all atoms: [4, 62, 63, 64, 37, 6, 68, 69, 70, 52, 5, 65, 66, 67]

  • C12H11N4O4
    Fragment probability: 0.34
    Fragment mass: 251.24140000000008
    Fragment main chain atoms: [9, 43, 33, 27, 41, 25, 19, 39, 32, 29]
    Fragment all atoms: [9, 77, 78, 79, 43, 33, 49, 27, 102, 22, 14, 15, 86, 87, 41, 25, 45, 19, 94, 95, 39, 32, 48, 29, 24, 100, 18, 92, 93, 40, 46]

  • C9H8N3O3
    Fragment probability: 0.33
    Fragment mass: 223.20820000000006
    Fragment main chain atoms: [9, 43, 33, 27, 41, 25, 19, 39, 32]
    Fragment all atoms: [9, 77, 78, 79, 43, 33, 49, 27, 102, 22, 14, 15, 86, 87, 41, 25, 45, 19, 94, 95, 39, 32, 48]

  • C12H11N4O4
    Fragment probability: 0.34
    Fragment mass: 251.24140000000008
    Fragment main chain atoms: [10, 43, 33, 27, 41, 25, 19, 39, 32, 29]
    Fragment all atoms: [10, 80, 81, 82, 43, 33, 49, 27, 102, 22, 14, 15, 86, 87, 41, 25, 45, 19, 94, 95, 39, 32, 48, 29, 24, 100, 18, 92, 93, 40, 46]

  • C9H8N3O3
    Fragment probability: 0.33
    Fragment mass: 223.20820000000006
    Fragment main chain atoms: [10, 43, 33, 27, 41, 25, 19, 39, 32]
    Fragment all atoms: [10, 80, 81, 82, 43, 33, 49, 27, 102, 22, 14, 15, 86, 87, 41, 25, 45, 19, 94, 95, 39, 32, 48]

  • C4H3N2O2
    Fragment probability: 0.35
    Fragment mass: 68.054
    Fragment main chain atoms: [29, 32]
    Fragment all atoms: [29, 24, 100, 18, 92, 93, 40, 46, 32, 48, 39]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
3BC2FM2
5NH2F9U
UNH2A4G
BNH2A4R
MMI1XS7
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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).