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: EOT
File name: alatis_output_compound.sdf

Formula: C20H28N4O9S1
Compound mass: 500.5215999999999
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.87
  • Compound probability: 0.79

List of identified carbohydrate fragments:

  • C3H5N1O1
    Fragment probability: 0.50
    Fragment mass: 87.1002
    Fragment main chain atoms: [6, 5, 21, 20]
    Fragment all atoms: [6, 41, 42, 25, 58, 5, 39, 40, 21, 20]

  • C4H6N1O4
    Fragment probability: 0.87
    Fragment mass: 160.1277
    Fragment main chain atoms: [16, 9, 23, 10, 17]
    Fragment all atoms: [16, 26, 27, 59, 9, 47, 48, 23, 10, 49, 50, 17, 28, 29, 60]

  • C8H11N2O4
    Fragment probability: 0.53
    Fragment mass: 243.23920000000004
    Fragment main chain atoms: [16, 9, 23, 8, 15, 24, 11, 18]
    Fragment all atoms: [16, 26, 27, 59, 9, 47, 48, 23, 8, 45, 46, 15, 55, 7, 43, 44, 13, 24, 11, 51, 52, 18, 30, 31, 61]

  • C8H11N2O4
    Fragment probability: 0.53
    Fragment mass: 243.23920000000004
    Fragment main chain atoms: [16, 9, 23, 8, 15, 24, 12, 19]
    Fragment all atoms: [16, 26, 27, 59, 9, 47, 48, 23, 8, 45, 46, 15, 55, 7, 43, 44, 13, 24, 12, 53, 54, 19, 32, 33, 62]

  • C8H11N2O4
    Fragment probability: 0.53
    Fragment mass: 243.23920000000004
    Fragment main chain atoms: [17, 10, 23, 8, 15, 24, 11, 18]
    Fragment all atoms: [17, 28, 29, 60, 10, 49, 50, 23, 8, 45, 46, 15, 55, 7, 43, 44, 13, 24, 11, 51, 52, 18, 30, 31, 61]

  • C8H11N2O4
    Fragment probability: 0.53
    Fragment mass: 243.23920000000004
    Fragment main chain atoms: [17, 10, 23, 8, 15, 24, 12, 19]
    Fragment all atoms: [17, 28, 29, 60, 10, 49, 50, 23, 8, 45, 46, 15, 55, 7, 43, 44, 13, 24, 12, 53, 54, 19, 32, 33, 62]

  • C4H6N1O4
    Fragment probability: 0.87
    Fragment mass: 159.11980000000003
    Fragment main chain atoms: [18, 11, 24, 12, 19]
    Fragment all atoms: [18, 30, 31, 61, 11, 51, 52, 24, 12, 53, 54, 19, 32, 33, 62]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
EOT1INE
1IND
LIZ4IAX
3DSZ
4IAW
DOF1NC4
DOE1NC2
FRF2ER6
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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).