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: UML
File name: alatis_output_compound.sdf

Formula: C34H55N7O24P2
Compound mass: 1007.7783999999979
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.75

List of identified carbohydrate fragments:

  • C8H13N1O6
    Fragment probability: 1.00
    Fragment mass: 219.19140000000004
    Fragment main chain atoms: [23, 33, 63, 19, 25, 27, 16, 111, 3, 43, 37, 47, 103, 117]
    Fragment all atoms: [23, 101, 33, 107, 64, 63, 19, 99, 12, 91, 92, 42, 115, 25, 27, 105, 61, 16, 111, 3, 74, 75, 76, 43, 37, 47, 103, 117]

  • C5H8N1O4
    Fragment probability: 1.00
    Fragment mass: 146.121
    Fragment main chain atoms: [24, 26, 30, 62, 20]
    Fragment all atoms: [24, 102, 46, 116, 26, 104, 48, 118, 30, 106, 41, 62, 20, 100, 13, 93, 94, 60]

  • C9H12N2O5
    Fragment probability: 0.55
    Fragment mass: 216.19080000000002
    Fragment main chain atoms: [31, 17, 38, 21, 8, 7, 18, 32]
    Fragment all atoms: [31, 52, 51, 119, 17, 97, 6, 81, 82, 4, 77, 78, 38, 21, 44, 8, 85, 86, 7, 83, 84, 18, 98, 39, 32, 53, 54, 120]

  • C7H10N2O3
    Fragment probability: 0.50
    Fragment mass: 158.1548
    Fragment main chain atoms: [32, 18, 39, 28, 14, 1]
    Fragment all atoms: [32, 53, 54, 120, 18, 98, 7, 83, 84, 8, 85, 86, 39, 28, 49, 14, 95, 36, 1, 68, 69, 70]

  • C10H14N2O5
    Fragment probability: 0.55
    Fragment mass: 230.2173
    Fragment main chain atoms: [32, 18, 39, 28, 14, 36, 29, 15, 2]
    Fragment all atoms: [32, 53, 54, 120, 18, 98, 7, 83, 84, 8, 85, 86, 39, 28, 49, 14, 95, 1, 68, 69, 70, 36, 29, 50, 15, 96, 61, 2, 71, 72, 73]

  • C8H10N2O4
    Fragment probability: 0.50
    Fragment mass: 199.18349999999995
    Fragment main chain atoms: [32, 18, 39, 28, 14, 36, 29]
    Fragment all atoms: [32, 53, 54, 120, 18, 98, 7, 83, 84, 8, 85, 86, 39, 28, 49, 14, 95, 1, 68, 69, 70, 36, 29, 50]

  • C4H4N2O2
    Fragment probability: 0.40
    Fragment mass: 112.10640000000001
    Fragment main chain atoms: [1, 14, 36, 29]
    Fragment all atoms: [1, 68, 69, 70, 14, 95, 28, 49, 39, 36, 29, 50]

  • C3H4N1O2
    Fragment probability: 0.57
    Fragment mass: 72.0625
    Fragment main chain atoms: [2, 15, 29]
    Fragment all atoms: [2, 71, 72, 73, 15, 96, 61, 29, 50, 36]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
UML4C12
4C13
UAG2WTZ
2XJA
1E8C
4UAG
UMA1EEH
1P3D
3GKR
2UAG
1P4N
2JFN
2JFG
5A5F
1UAG
3UAG
MJZ3MQH
U223I3X
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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).