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: PL7
File name: alatis_output_compound.sdf

Formula: C16H18N2O9
Compound mass: 382.3213999999999
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.93
  • Compound probability: 0.78

List of identified carbohydrate fragments:

  • C5H6N1O5
    Fragment probability: 0.87
    Fragment mass: 175.11920000000006
    Fragment main chain atoms: [8, 12, 17, 13, 9]
    Fragment all atoms: [8, 37, 38, 27, 12, 41, 16, 24, 25, 45, 17, 13, 19, 9, 39, 40, 26]

  • C8H9N2O5
    Fragment probability: 0.53
    Fragment mass: 202.16430000000003
    Fragment main chain atoms: [8, 27, 18, 11, 6, 7, 14]
    Fragment all atoms: [8, 37, 38, 12, 41, 16, 17, 27, 18, 11, 15, 22, 23, 44, 6, 33, 34, 7, 35, 36, 14, 21, 20, 43]

  • C7H8N2O3
    Fragment probability: 0.44
    Fragment mass: 143.1204
    Fragment main chain atoms: [8, 27, 18, 11, 15]
    Fragment all atoms: [8, 37, 38, 12, 41, 16, 17, 27, 18, 11, 6, 33, 34, 7, 35, 36, 15, 22, 23, 44]

  • C3H4N1O3
    Fragment probability: 0.83
    Fragment mass: 117.0832
    Fragment main chain atoms: [8, 12, 16]
    Fragment all atoms: [8, 37, 38, 27, 12, 41, 17, 16, 24, 25, 45]

  • C4H3N2O1
    Fragment probability: 0.25
    Fragment mass: 143.1204
    Fragment main chain atoms: [8, 27, 18, 11]
    Fragment all atoms: [8, 37, 38, 12, 41, 16, 17, 27, 18, 11]

  • C10H12N2O9
    Fragment probability: 0.68
    Fragment mass: 305.2177
    Fragment main chain atoms: [9, 13, 17, 12, 8, 27, 18, 11, 6, 7, 14]
    Fragment all atoms: [9, 39, 40, 26, 13, 19, 17, 12, 41, 16, 24, 25, 45, 8, 37, 38, 27, 18, 11, 15, 22, 23, 44, 6, 33, 34, 7, 35, 36, 14, 21, 20, 43]

  • C9H11N2O7
    Fragment probability: 0.62
    Fragment mass: 246.17380000000003
    Fragment main chain atoms: [9, 13, 17, 12, 8, 27, 18, 11, 15]
    Fragment all atoms: [9, 39, 40, 26, 13, 19, 17, 12, 41, 16, 24, 25, 45, 8, 37, 38, 27, 18, 11, 6, 33, 34, 7, 35, 36, 15, 22, 23, 44]

  • C6H6N2O5
    Fragment probability: 0.57
    Fragment mass: 246.17380000000003
    Fragment main chain atoms: [9, 13, 17, 12, 8, 27, 18, 11]
    Fragment all atoms: [9, 39, 40, 26, 13, 19, 17, 12, 41, 16, 24, 25, 45, 8, 37, 38, 27, 18, 11]

  • C5H6N1O4
    Fragment probability: 0.64
    Fragment mass: 144.1052
    Fragment main chain atoms: [14, 7, 6, 11, 15]
    Fragment all atoms: [14, 21, 20, 43, 7, 35, 36, 6, 33, 34, 11, 18, 15, 22, 23, 44]

  • C8H10N2O7
    Fragment probability: 0.67
    Fragment mass: 247.18170000000003
    Fragment main chain atoms: [14, 7, 6, 11, 18, 27, 8, 12, 16]
    Fragment all atoms: [14, 21, 20, 43, 7, 35, 36, 6, 33, 34, 11, 15, 22, 23, 44, 18, 27, 8, 37, 38, 12, 41, 17, 16, 24, 25, 45]

  • C4H5O2
    Fragment probability: 0.56
    Fragment mass: 130.0985
    Fragment main chain atoms: [14, 7, 6, 11]
    Fragment all atoms: [14, 21, 20, 43, 7, 35, 36, 6, 33, 34, 11]

  • C7H9N2O5
    Fragment probability: 0.59
    Fragment mass: 188.13780000000003
    Fragment main chain atoms: [15, 11, 18, 27, 8, 12, 16]
    Fragment all atoms: [15, 22, 23, 44, 11, 6, 33, 34, 7, 35, 36, 18, 27, 8, 37, 38, 12, 41, 17, 16, 24, 25, 45]

  • C2H1O2
    Fragment probability: 0.93
    Fragment mass: 71.05460000000001
    Fragment main chain atoms: [15, 11]
    Fragment all atoms: [15, 22, 23, 44, 11]

  • C4H4N2O3
    Fragment probability: 0.50
    Fragment mass: 188.13780000000003
    Fragment main chain atoms: [16, 12, 8, 27, 18, 11]
    Fragment all atoms: [16, 24, 25, 45, 12, 41, 17, 8, 37, 38, 27, 18, 11]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
PL72JCH
L4C2X71
2JE5
8VN5NF6
5NF5
5NG9
ZYJ3P9H
CV86F6U
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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).