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: NT1
File name: alatis_output_compound.sdf

Formula: C55H98O54S6
Compound mass: 1815.720300000005
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.68

List of identified carbohydrate fragments:

  • C6H7O6
    Fragment probability: 1.00
    Fragment mass: 175.11590000000004
    Fragment main chain atoms: [24, 96, 51, 43, 34, 30]
    Fragment all atoms: [24, 172, 16, 159, 160, 79, 96, 51, 199, 101, 43, 191, 87, 34, 182, 83, 30, 178, 100]

  • C6H7O6
    Fragment probability: 1.00
    Fragment mass: 175.11590000000004
    Fragment main chain atoms: [25, 97, 52, 44, 35, 31]
    Fragment all atoms: [25, 173, 19, 165, 166, 93, 97, 52, 200, 103, 44, 192, 88, 35, 183, 84, 31, 179, 101]

  • C6H7O6
    Fragment probability: 1.00
    Fragment mass: 175.11590000000004
    Fragment main chain atoms: [26, 98, 55, 47, 40, 32]
    Fragment all atoms: [26, 174, 20, 167, 168, 94, 98, 55, 203, 104, 47, 195, 109, 40, 188, 108, 32, 180, 102]

  • C6H8O7
    Fragment probability: 1.00
    Fragment mass: 192.12320000000003
    Fragment main chain atoms: [37, 45, 53, 105, 42, 39]
    Fragment all atoms: [37, 185, 86, 45, 193, 89, 53, 201, 99, 105, 42, 190, 49, 197, 58, 59, 206, 207, 39, 187, 104]

  • C6H8O7
    Fragment probability: 1.00
    Fragment mass: 192.12320000000003
    Fragment main chain atoms: [36, 46, 54, 106, 41, 38]
    Fragment all atoms: [36, 184, 85, 46, 194, 90, 54, 202, 102, 106, 41, 189, 48, 196, 56, 57, 204, 205, 38, 186, 103]

  • C6H8O5
    Fragment probability: 1.00
    Fragment mass: 160.1244
    Fragment main chain atoms: [23, 91, 17, 27, 28, 29]
    Fragment all atoms: [23, 171, 18, 163, 164, 92, 91, 17, 161, 162, 27, 175, 107, 28, 176, 81, 29, 177, 99]

  • C6H8O5
    Fragment probability: 1.00
    Fragment mass: 160.1244
    Fragment main chain atoms: [14, 22, 33, 50, 95, 21]
    Fragment all atoms: [14, 155, 156, 22, 170, 80, 33, 181, 82, 50, 198, 100, 95, 21, 169, 15, 157, 158, 78]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
NT11SR5
9QZ5OCA
GQ44C9F
GQ24C9F
GU32B5T
1TB6
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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).