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: DKT
File name: alatis_output_compound.sdf

Formula: C38H57N7O10
Compound mass: 771.8977999999972
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.53
  • Compound probability: 0.67

List of identified carbohydrate fragments:

  • C9H8N1O3
    Fragment probability: 0.37
    Fragment mass: 152.12720000000002
    Fragment main chain atoms: [23, 55, 38, 45, 29, 32]
    Fragment all atoms: [23, 95, 96, 26, 15, 16, 81, 82, 55, 38, 54, 45, 29, 101, 21, 91, 92, 24, 97, 32, 48]

  • C10H8N2O4
    Fragment probability: 0.36
    Fragment mass: 168.12660000000002
    Fragment main chain atoms: [23, 55, 38, 45, 29, 32, 35]
    Fragment all atoms: [23, 95, 96, 26, 15, 16, 81, 82, 55, 38, 54, 45, 29, 101, 21, 91, 92, 24, 97, 32, 48, 35, 51, 43]

  • C9H11N2O5
    Fragment probability: 0.53
    Fragment mass: 216.19080000000002
    Fragment main chain atoms: [31, 19, 18, 28, 34, 44, 30, 36]
    Fragment all atoms: [31, 46, 47, 111, 19, 87, 88, 18, 85, 86, 28, 100, 42, 34, 50, 44, 30, 102, 22, 93, 94, 25, 98, 36, 52, 53, 112]

  • C16H18N4O6
    Fragment probability: 0.42
    Fragment mass: 295.2707000000001
    Fragment main chain atoms: [36, 30, 44, 34, 28, 42, 33, 27, 43, 35, 32]
    Fragment all atoms: [36, 52, 53, 112, 30, 102, 22, 93, 94, 25, 98, 44, 34, 50, 28, 100, 18, 85, 86, 19, 87, 88, 42, 33, 49, 27, 99, 17, 83, 84, 10, 71, 72, 43, 35, 51, 32, 29, 101, 21, 91, 92, 45, 48]

  • C13H15N3O5
    Fragment probability: 0.43
    Fragment mass: 267.2375
    Fragment main chain atoms: [36, 30, 44, 34, 28, 42, 33, 27, 43, 35]
    Fragment all atoms: [36, 52, 53, 112, 30, 102, 22, 93, 94, 25, 98, 44, 34, 50, 28, 100, 18, 85, 86, 19, 87, 88, 42, 33, 49, 27, 99, 17, 83, 84, 10, 71, 72, 43, 35, 51]

  • C4H3N2O2
    Fragment probability: 0.35
    Fragment mass: 68.054
    Fragment main chain atoms: [32, 35]
    Fragment all atoms: [32, 29, 101, 21, 91, 92, 45, 48, 35, 51, 43]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
DKT1N6F
2L04NO9
ALD4NNN
1BP4
5D0T
5FGH
ZU32ZU3
2ZU4
BO91Z6F
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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).