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: 6PY
File name: alatis_output_compound.sdf

Formula: C16H27N5O9
Compound mass: 433.41259999999994
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.90

List of identified carbohydrate fragments:

  • C10H11N2O5
    Fragment probability: 1.00
    Fragment mass: 227.19359999999998
    Fragment main chain atoms: [8, 5, 10, 29, 13, 11, 7, 53, 1, 23, 20]
    Fragment all atoms: [8, 44, 21, 5, 41, 10, 14, 25, 26, 57, 29, 13, 48, 12, 47, 9, 45, 30, 11, 46, 7, 53, 1, 31, 32, 33, 23, 20]

  • C8H12N1O6
    Fragment probability: 0.71
    Fragment mass: 206.17280000000008
    Fragment main chain atoms: [4, 3, 19, 16, 30, 12, 9, 6]
    Fragment all atoms: [4, 39, 40, 28, 3, 37, 38, 19, 16, 27, 30, 12, 47, 13, 48, 11, 46, 29, 9, 45, 24, 56, 6, 42, 43, 22, 55]

  • C3H7N1O1
    Fragment probability: 0.50
    Fragment mass: 74.1014
    Fragment main chain atoms: [4, 28, 2]
    Fragment all atoms: [4, 39, 40, 3, 37, 38, 19, 28, 2, 34, 35, 36]

  • C6H9N1O4
    Fragment probability: 0.65
    Fragment mass: 158.1317
    Fragment main chain atoms: [4, 3, 19, 16, 30, 12]
    Fragment all atoms: [4, 39, 40, 28, 3, 37, 38, 19, 16, 27, 30, 12, 47, 9, 45, 6, 42, 43, 24, 56]

  • C9H15N1O6
    Fragment probability: 0.71
    Fragment mass: 221.20720000000003
    Fragment main chain atoms: [6, 9, 12, 30, 16, 19, 3, 4, 28, 2]
    Fragment all atoms: [6, 42, 43, 22, 55, 9, 45, 24, 56, 12, 47, 13, 48, 11, 46, 29, 30, 16, 27, 19, 3, 37, 38, 4, 39, 40, 28, 2, 34, 35, 36]

  • C3H6O3
    Fragment probability: 1.00
    Fragment mass: 103.09630000000001
    Fragment main chain atoms: [6, 9, 12]
    Fragment all atoms: [6, 42, 43, 22, 55, 9, 45, 24, 56, 12, 47, 30]

  • C7H12N1O4
    Fragment probability: 0.67
    Fragment mass: 173.1661
    Fragment main chain atoms: [2, 28, 4, 3, 19, 16, 30, 12]
    Fragment all atoms: [2, 34, 35, 36, 28, 4, 39, 40, 3, 37, 38, 19, 16, 27, 30, 12, 47, 9, 45, 6, 42, 43, 24, 56]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
6PY5JYY
LVO3TIB
3TI4
LNV3TI3
4QN6
3TIA
4MWU
4HZW
3TI8
4MWY
5KU5E6L
ZGE3W09
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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).