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: MLD
File name: alatis_output_compound.sdf

Formula: C37H59N7O20
Compound mass: 921.8968999999976
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.78

List of identified carbohydrate fragments:

  • C8H14N1O6
    Fragment probability: 1.00
    Fragment mass: 220.19930000000002
    Fragment main chain atoms: [24, 27, 26, 21, 62, 37, 16, 114, 4, 41, 46, 50, 105, 120, 49, 104, 119]
    Fragment all atoms: [24, 102, 27, 26, 21, 100, 11, 90, 91, 45, 118, 62, 37, 109, 64, 16, 114, 4, 74, 75, 76, 41, 46, 50, 105, 120, 49, 104, 119]

  • C8H11N1O5
    Fragment probability: 1.00
    Fragment mass: 217.1756
    Fragment main chain atoms: [25, 36, 63, 22, 28, 29, 17, 115, 5, 47, 42]
    Fragment all atoms: [25, 103, 36, 108, 60, 63, 22, 101, 12, 92, 93, 28, 106, 64, 29, 107, 61, 17, 115, 5, 77, 78, 79, 47, 42]

  • C3H5N1O2
    Fragment probability: 0.64
    Fragment mass: 88.08500000000001
    Fragment main chain atoms: [33, 14, 2]
    Fragment all atoms: [33, 54, 55, 121, 14, 95, 40, 2, 68, 69, 70]

  • C7H10N2O3
    Fragment probability: 0.50
    Fragment mass: 158.1548
    Fragment main chain atoms: [35, 20, 44, 30, 13, 1]
    Fragment all atoms: [35, 58, 59, 123, 20, 99, 9, 86, 87, 10, 88, 89, 44, 30, 51, 13, 94, 39, 1, 65, 66, 67]

  • C10H14N2O5
    Fragment probability: 0.55
    Fragment mass: 230.2173
    Fragment main chain atoms: [35, 20, 44, 30, 13, 39, 31, 15, 3]
    Fragment all atoms: [35, 58, 59, 123, 20, 99, 9, 86, 87, 10, 88, 89, 44, 30, 51, 13, 94, 1, 65, 66, 67, 39, 31, 52, 15, 96, 61, 3, 71, 72, 73]

  • C8H10N2O4
    Fragment probability: 0.50
    Fragment mass: 199.18349999999995
    Fragment main chain atoms: [35, 20, 44, 30, 13, 39, 31]
    Fragment all atoms: [35, 58, 59, 123, 20, 99, 9, 86, 87, 10, 88, 89, 44, 30, 51, 13, 94, 1, 65, 66, 67, 39, 31, 52]

  • C4H4N2O2
    Fragment probability: 0.40
    Fragment mass: 112.10640000000001
    Fragment main chain atoms: [1, 13, 39, 31]
    Fragment all atoms: [1, 65, 66, 67, 13, 94, 30, 51, 44, 39, 31, 52]

  • C3H4N1O2
    Fragment probability: 0.57
    Fragment mass: 72.0625
    Fragment main chain atoms: [3, 15, 31]
    Fragment all atoms: [3, 71, 72, 73, 15, 96, 61, 31, 52, 39]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
MLD2F2L
2CB3
4QTF
6I9O
4QR7
4QRB
MU24LWX
4DIG
2IXV
2WWD
3NW3
2IXU
3LT4PI9
6KL5JIL
89A5G3R
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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).