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: 6J4
File name: alatis_output_compound.sdf

Formula: C34H43N6O21P1
Compound mass: 902.7048999999984
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.71

List of identified carbohydrate fragments:

  • C8H12N1O5
    Fragment probability: 0.65
    Fragment mass: 283.17189999999994
    Fragment main chain atoms: [13, 60, 62, 61, 14, 29, 37, 20, 33]
    Fragment all atoms: [13, 84, 85, 60, 62, 61, 14, 86, 1, 63, 64, 65, 29, 49, 37, 20, 89, 5, 70, 71, 8, 76, 77, 33, 56, 55, 104]

  • C5H10N1O4
    Fragment probability: 0.82
    Fragment mass: 131.1295
    Fragment main chain atoms: [13, 23, 27, 22]
    Fragment all atoms: [13, 84, 85, 60, 23, 91, 43, 99, 27, 92, 48, 101, 22, 90, 12, 82, 83, 40, 42, 98]

  • C3H6O3
    Fragment probability: 1.00
    Fragment mass: 103.09630000000001
    Fragment main chain atoms: [13, 23, 27]
    Fragment all atoms: [13, 84, 85, 60, 23, 91, 43, 99, 27, 92, 48, 101]

  • C4H6N1O3
    Fragment probability: 0.67
    Fragment mass: 196.0948
    Fragment main chain atoms: [13, 60, 62, 61, 14, 29]
    Fragment all atoms: [13, 84, 85, 60, 62, 61, 14, 86, 1, 63, 64, 65, 29, 49, 37]

  • C5H7N1O4
    Fragment probability: 0.68
    Fragment mass: 146.121
    Fragment main chain atoms: [26, 9, 6, 19, 32]
    Fragment all atoms: [26, 46, 47, 100, 9, 78, 79, 6, 72, 73, 19, 88, 36, 32, 53, 54, 103]

  • C9H12N2O5
    Fragment probability: 0.55
    Fragment mass: 216.19080000000002
    Fragment main chain atoms: [31, 18, 4, 7, 24, 36, 19, 32]
    Fragment all atoms: [31, 51, 52, 102, 18, 87, 35, 4, 68, 69, 7, 74, 75, 24, 44, 36, 19, 88, 6, 72, 73, 9, 78, 79, 32, 53, 54, 103]

  • C9H12N2O5
    Fragment probability: 0.55
    Fragment mass: 216.19080000000002
    Fragment main chain atoms: [31, 18, 35, 25, 8, 5, 20, 33]
    Fragment all atoms: [31, 51, 52, 102, 18, 87, 4, 68, 69, 7, 74, 75, 35, 25, 45, 8, 76, 77, 5, 70, 71, 20, 89, 37, 33, 56, 55, 104]

  • C7H10N1O4
    Fragment probability: 0.60
    Fragment mass: 159.1396
    Fragment main chain atoms: [33, 20, 37, 29, 14, 1]
    Fragment all atoms: [33, 56, 55, 104, 20, 89, 5, 70, 71, 8, 76, 77, 37, 29, 49, 14, 86, 61, 1, 63, 64, 65]

  • C12H20N2O8
    Fragment probability: 0.69
    Fragment mass: 354.2496
    Fragment main chain atoms: [33, 20, 37, 29, 14, 61, 62, 60, 13, 23, 27, 22]
    Fragment all atoms: [33, 56, 55, 104, 20, 89, 5, 70, 71, 8, 76, 77, 37, 29, 49, 14, 86, 1, 63, 64, 65, 61, 62, 60, 13, 84, 85, 23, 91, 43, 99, 27, 92, 48, 101, 22, 90, 12, 82, 83, 40, 42, 98]

  • C9H14N1O6
    Fragment probability: 0.68
    Fragment mass: 296.1905
    Fragment main chain atoms: [33, 20, 37, 29, 14, 61, 62, 60, 13, 23]
    Fragment all atoms: [33, 56, 55, 104, 20, 89, 5, 70, 71, 8, 76, 77, 37, 29, 49, 14, 86, 1, 63, 64, 65, 61, 62, 60, 13, 84, 85, 23, 91, 43, 99]

  • C10H16N1O7
    Fragment probability: 0.71
    Fragment mass: 326.21639999999996
    Fragment main chain atoms: [33, 20, 37, 29, 14, 61, 62, 60, 13, 23, 27]
    Fragment all atoms: [33, 56, 55, 104, 20, 89, 5, 70, 71, 8, 76, 77, 37, 29, 49, 14, 86, 1, 63, 64, 65, 61, 62, 60, 13, 84, 85, 23, 91, 43, 99, 27, 92, 48, 101]

  • C5H6N1O3
    Fragment probability: 0.55
    Fragment mass: 128.10580000000002
    Fragment main chain atoms: [33, 20, 37, 29]
    Fragment all atoms: [33, 56, 55, 104, 20, 89, 5, 70, 71, 8, 76, 77, 37, 29, 49]

  • C8H14N2O6
    Fragment probability: 0.72
    Fragment mass: 267.1725000000001
    Fragment main chain atoms: [1, 14, 61, 62, 60, 13, 23, 27, 22]
    Fragment all atoms: [1, 63, 64, 65, 14, 86, 29, 49, 37, 61, 62, 60, 13, 84, 85, 23, 91, 43, 99, 27, 92, 48, 101, 22, 90, 12, 82, 83, 40, 42, 98]

  • C5H8N1O4
    Fragment probability: 0.73
    Fragment mass: 209.11340000000004
    Fragment main chain atoms: [1, 14, 61, 62, 60, 13, 23]
    Fragment all atoms: [1, 63, 64, 65, 14, 86, 29, 49, 37, 61, 62, 60, 13, 84, 85, 23, 91, 43, 99]

  • C6H10N1O5
    Fragment probability: 0.77
    Fragment mass: 239.13930000000008
    Fragment main chain atoms: [1, 14, 61, 62, 60, 13, 23, 27]
    Fragment all atoms: [1, 63, 64, 65, 14, 86, 29, 49, 37, 61, 62, 60, 13, 84, 85, 23, 91, 43, 99, 27, 92, 48, 101]

  • C3H4N1O2
    Fragment probability: 0.57
    Fragment mass: 72.0625
    Fragment main chain atoms: [1, 14, 29]
    Fragment all atoms: [1, 63, 64, 65, 14, 86, 61, 29, 49, 37]

  • C5H10N1O3
    Fragment probability: 0.73
    Fragment mass: 84.0963
    Fragment main chain atoms: [22, 27]
    Fragment all atoms: [22, 90, 12, 82, 83, 40, 42, 98, 27, 92, 23, 91, 13, 84, 85, 43, 99, 48, 101]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
6J45JAB
F423IQE
3R5W
4XOQ
5JV4
4QVB
3B4Y
1RHC
3R5R
1Z69
3R5Y
3ZFS
1JAY
3R5Z
6J2
9O96A1L
6A1P
6I24
6I25
6I23
6A1M
6A1H
FO13CVW
3C3D
3C3E
3CVV
4CDN
4CDM
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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).