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: A4L
File name: alatis_output_compound.sdf

Formula: C46Cl1H73N11O7
Compound mass: 927.5913999999965
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.43
  • Compound probability: 0.51

List of identified carbohydrate fragments:

  • C22H29N5O6
    Fragment probability: 0.42
    Fragment mass: 394.4014
    Fragment main chain atoms: [29, 32, 57, 58, 40, 46, 56, 38, 44, 43, 37, 55, 45, 39, 53, 30, 1]
    Fragment all atoms: [29, 118, 59, 32, 119, 13, 92, 93, 3, 72, 73, 57, 58, 40, 123, 17, 100, 101, 6, 78, 79, 46, 64, 56, 38, 121, 15, 96, 97, 5, 76, 77, 44, 62, 43, 61, 37, 120, 14, 94, 95, 4, 74, 75, 55, 45, 63, 39, 122, 16, 98, 99, 7, 80, 81, 53, 30, 60, 1, 66, 67, 68]

  • C15H19N4O4
    Fragment probability: 0.40
    Fragment mass: 251.2612
    Fragment main chain atoms: [29, 32, 57, 58, 40, 46, 56, 38, 44, 43]
    Fragment all atoms: [29, 118, 59, 32, 119, 13, 92, 93, 3, 72, 73, 57, 58, 40, 123, 17, 100, 101, 6, 78, 79, 46, 64, 56, 38, 121, 15, 96, 97, 5, 76, 77, 44, 62, 43, 37, 120, 14, 94, 95, 55, 61]

  • C12H16N3O3
    Fragment probability: 0.41
    Fragment mass: 223.22799999999998
    Fragment main chain atoms: [29, 32, 57, 58, 40, 46, 56, 38, 44]
    Fragment all atoms: [29, 118, 59, 32, 119, 13, 92, 93, 3, 72, 73, 57, 58, 40, 123, 17, 100, 101, 6, 78, 79, 46, 64, 56, 38, 121, 15, 96, 97, 5, 76, 77, 44, 62]

  • C10H13N2O3
    Fragment probability: 0.43
    Fragment mass: 195.19479999999996
    Fragment main chain atoms: [1, 30, 53, 39, 45, 55, 37, 43]
    Fragment all atoms: [1, 66, 67, 68, 30, 60, 53, 39, 122, 16, 98, 99, 7, 80, 81, 45, 63, 55, 37, 120, 14, 94, 95, 4, 74, 75, 43, 61]

  • C13H16N3O4
    Fragment probability: 0.41
    Fragment mass: 223.22799999999998
    Fragment main chain atoms: [1, 30, 53, 39, 45, 55, 37, 43, 44]
    Fragment all atoms: [1, 66, 67, 68, 30, 60, 53, 39, 122, 16, 98, 99, 7, 80, 81, 45, 63, 55, 37, 120, 14, 94, 95, 4, 74, 75, 43, 61, 44, 38, 121, 15, 96, 97, 56, 62]

  • C6H6N2O2
    Fragment probability: 0.36
    Fragment mass: 80.08780000000002
    Fragment main chain atoms: [43, 44]
    Fragment all atoms: [43, 37, 120, 14, 94, 95, 55, 61, 44, 38, 121, 15, 96, 97, 56, 62]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
A4L1XCS
QUN1JQE
N9Y6OW7
BL51RL4
CLQ4FGL
4V2O
1CET
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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).