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: 6J2
File name: alatis_output_compound.sdf

Formula: C19H22N3O12P1
Compound mass: 515.3637999999996
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.49

List of identified carbohydrate fragments:

  • C4H7O4
    Fragment probability: 0.99
    Fragment mass: 213.1021
    Fragment main chain atoms: [7, 33, 35, 34, 8, 18]
    Fragment all atoms: [7, 45, 46, 33, 35, 34, 8, 47, 1, 36, 37, 38, 18, 28, 29, 56]

  • C5H10N1O4
    Fragment probability: 0.82
    Fragment mass: 131.1295
    Fragment main chain atoms: [7, 14, 15, 13]
    Fragment all atoms: [7, 45, 46, 33, 14, 49, 25, 54, 15, 50, 26, 55, 13, 48, 6, 43, 44, 22, 24, 53]

  • C3H6O3
    Fragment probability: 1.00
    Fragment mass: 103.09630000000001
    Fragment main chain atoms: [7, 14, 15]
    Fragment all atoms: [7, 45, 46, 33, 14, 49, 25, 54, 15, 50, 26, 55]

  • C3H5O3
    Fragment probability: 0.98
    Fragment mass: 89.0698
    Fragment main chain atoms: [18, 8, 1]
    Fragment all atoms: [18, 28, 29, 56, 8, 47, 34, 1, 36, 37, 38]

  • C8H15N1O7
    Fragment probability: 0.85
    Fragment mass: 284.1798000000001
    Fragment main chain atoms: [18, 8, 34, 35, 33, 7, 14, 15, 13]
    Fragment all atoms: [18, 28, 29, 56, 8, 47, 1, 36, 37, 38, 34, 35, 33, 7, 45, 46, 14, 49, 25, 54, 15, 50, 26, 55, 13, 48, 6, 43, 44, 22, 24, 53]

  • C5H9O5
    Fragment probability: 0.99
    Fragment mass: 226.12070000000003
    Fragment main chain atoms: [18, 8, 34, 35, 33, 7, 14]
    Fragment all atoms: [18, 28, 29, 56, 8, 47, 1, 36, 37, 38, 34, 35, 33, 7, 45, 46, 14, 49, 25, 54]

  • C6H11O6
    Fragment probability: 0.99
    Fragment mass: 256.14660000000003
    Fragment main chain atoms: [18, 8, 34, 35, 33, 7, 14, 15]
    Fragment all atoms: [18, 28, 29, 56, 8, 47, 1, 36, 37, 38, 34, 35, 33, 7, 45, 46, 14, 49, 25, 54, 15, 50, 26, 55]

  • C5H10N1O3
    Fragment probability: 0.73
    Fragment mass: 84.0963
    Fragment main chain atoms: [13, 15]
    Fragment all atoms: [13, 48, 6, 43, 44, 22, 24, 53, 15, 50, 14, 49, 7, 45, 46, 25, 54, 26, 55]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
6J2
9O96A1L
6A1P
6I24
6I25
6I23
6A1M
6A1H
6J45JAB
F423IQE
3R5W
4XOQ
5JV4
4QVB
3B4Y
1RHC
3R5R
1Z69
3R5Y
3ZFS
1JAY
3R5Z
FO13CVW
3C3D
3C3E
3CVV
4CDN
4CDM
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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).