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: 5PL
File name: alatis_output_compound.sdf

Formula: C67H129N2O15P1
Compound mass: 1233.714200000009
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.42

List of identified carbohydrate fragments:

  • C8H14N1O6
    Fragment probability: 1.00
    Fragment mass: 220.19930000000002
    Fragment main chain atoms: [63, 65, 64, 59, 83, 67, 57, 210, 6, 71, 69, 75, 207, 213, 74, 206, 212]
    Fragment all atoms: [63, 205, 65, 64, 59, 203, 51, 192, 193, 70, 211, 83, 67, 208, 80, 57, 210, 6, 101, 102, 103, 71, 69, 75, 207, 213, 74, 206, 212]

  • C3H5O3
    Fragment probability: 0.98
    Fragment mass: 89.06979999999999
    Fragment main chain atoms: [52, 58, 53]
    Fragment all atoms: [52, 194, 195, 79, 58, 202, 82, 53, 196, 197, 81]

  • C6H8N1O6
    Fragment probability: 0.89
    Fragment mass: 240.10430000000005
    Fragment main chain atoms: [52, 58, 53, 81, 85, 84, 60, 54]
    Fragment all atoms: [52, 194, 195, 79, 58, 202, 82, 53, 196, 197, 81, 85, 84, 60, 204, 66, 76, 68, 54, 198, 199, 80]

  • C4H6O2
    Fragment probability: 0.62
    Fragment mass: 85.08109999999999
    Fragment main chain atoms: [52, 79, 61]
    Fragment all atoms: [52, 194, 195, 79, 61, 48, 186, 187, 43, 176, 177, 72]

  • C6H9O4
    Fragment probability: 0.71
    Fragment mass: 115.10699999999999
    Fragment main chain atoms: [52, 58, 82, 62]
    Fragment all atoms: [52, 194, 195, 79, 58, 202, 53, 196, 197, 81, 82, 62, 49, 188, 189, 44, 178, 179, 73]

  • C4H5N1O4
    Fragment probability: 0.86
    Fragment mass: 210.07840000000002
    Fragment main chain atoms: [53, 81, 85, 84, 60, 54]
    Fragment all atoms: [53, 196, 197, 81, 85, 84, 60, 204, 66, 76, 68, 54, 198, 199, 80]

  • C6H9O4
    Fragment probability: 0.71
    Fragment mass: 115.10699999999999
    Fragment main chain atoms: [53, 58, 52, 79, 61]
    Fragment all atoms: [53, 196, 197, 81, 58, 202, 82, 52, 194, 195, 79, 61, 48, 186, 187, 43, 176, 177, 72]

  • C9H12N1O7
    Fragment probability: 0.68
    Fragment mass: 266.14150000000006
    Fragment main chain atoms: [54, 60, 84, 85, 81, 53, 58, 52, 79, 61]
    Fragment all atoms: [54, 198, 199, 80, 60, 204, 66, 76, 68, 84, 85, 81, 53, 196, 197, 58, 202, 82, 52, 194, 195, 79, 61, 48, 186, 187, 43, 176, 177, 72]

  • C9H12N1O7
    Fragment probability: 0.68
    Fragment mass: 266.1415
    Fragment main chain atoms: [54, 60, 84, 85, 81, 53, 58, 82, 62]
    Fragment all atoms: [54, 198, 199, 80, 60, 204, 66, 76, 68, 84, 85, 81, 53, 196, 197, 58, 202, 52, 194, 195, 79, 82, 62, 49, 188, 189, 44, 178, 179, 73]

  • C3H3N1O3
    Fragment probability: 0.81
    Fragment mass: 87.05399999999999
    Fragment main chain atoms: [54, 60, 66]
    Fragment all atoms: [54, 198, 199, 80, 60, 204, 84, 66, 76, 68]

  • C9H13O5
    Fragment probability: 0.64
    Fragment mass: 141.1442
    Fragment main chain atoms: [61, 79, 52, 58, 82, 62]
    Fragment all atoms: [61, 48, 186, 187, 43, 176, 177, 72, 79, 52, 194, 195, 58, 202, 53, 196, 197, 81, 82, 62, 49, 188, 189, 44, 178, 179, 73]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
5PL2YEV
JSG6MHU
6S8H
LP43VQ1
5IJD
3VQ2
5HG6
3MU3
2E59
4G8A
4LKV
57S5D6C
KD25DQ9
5DQD
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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).