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: NKR
File name: alatis_output_compound.sdf

Formula: C25H39O7P1
Compound mass: 482.5451999999999
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.88

List of identified carbohydrate fragments:

  • C3H6O3
    Fragment probability: 1.00
    Fragment mass: 90.0777
    Fragment main chain atoms: [22, 24, 23]
    Fragment all atoms: [22, 65, 66, 31, 24, 69, 26, 70, 23, 67, 68, 32]

  • C4H6O2
    Fragment probability: 0.62
    Fragment mass: 86.089
    Fragment main chain atoms: [22, 31, 25]
    Fragment all atoms: [22, 65, 66, 31, 25, 21, 63, 64, 20, 61, 62, 27]

  • C6H10O4
    Fragment probability: 0.75
    Fragment mass: 116.11489999999999
    Fragment main chain atoms: [23, 24, 22, 31, 25]
    Fragment all atoms: [23, 67, 68, 32, 24, 69, 26, 70, 22, 65, 66, 31, 25, 21, 63, 64, 20, 61, 62, 27]

  • C6H10
    Fragment probability: 0.42
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [3, 4]
    Fragment all atoms: [3, 39, 2, 37, 38, 1, 34, 35, 36, 4, 40, 5, 41, 42, 6, 43]

  • C6H8
    Fragment probability: 0.33
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [6, 7]
    Fragment all atoms: [6, 43, 5, 41, 42, 4, 40, 7, 44, 8, 45, 46, 9, 47]

  • C6H8
    Fragment probability: 0.33
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [9, 10]
    Fragment all atoms: [9, 47, 8, 45, 46, 7, 44, 10, 48, 11, 49, 50, 12, 51]

  • C6H8
    Fragment probability: 0.33
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [12, 13]
    Fragment all atoms: [12, 51, 11, 49, 50, 10, 48, 13, 52, 14, 53, 54, 15, 55]

  • C6H8
    Fragment probability: 0.33
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [15, 16]
    Fragment all atoms: [15, 55, 14, 53, 54, 13, 52, 16, 56, 17, 57, 58, 18, 59]

  • C6H9
    Fragment probability: 0.38
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [18, 19]
    Fragment all atoms: [18, 59, 17, 57, 58, 16, 56, 19, 60, 20, 61, 62, 21, 63, 64]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
NKR3NKR
18L3QCV
NKQ3NKQ
NKP5M0M
3NKM
3NKP
5DLW
MX74MX7
6BMK
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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).