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: BEJ
File name: alatis_output_compound.sdf

Formula: C42H52N6O8
Compound mass: 768.8955999999973
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.86
  • Compound probability: 0.68

List of identified carbohydrate fragments:

  • C14H14N2O6
    Fragment probability: 0.43
    Fragment mass: 226.18240000000003
    Fragment main chain atoms: [23, 55, 37, 35, 36, 38, 56, 24]
    Fragment all atoms: [23, 91, 92, 27, 11, 12, 79, 80, 55, 37, 101, 41, 53, 47, 35, 99, 49, 107, 36, 100, 50, 108, 38, 102, 42, 54, 48, 56, 24, 93, 94, 28, 13, 14, 81, 82]

  • C14H19N2O4
    Fragment probability: 0.45
    Fragment mass: 212.20209999999994
    Fragment main chain atoms: [23, 55, 37, 41, 47, 33, 39, 43, 5]
    Fragment all atoms: [23, 91, 92, 27, 11, 12, 79, 80, 55, 37, 101, 35, 99, 36, 100, 49, 107, 41, 53, 47, 33, 97, 25, 95, 1, 2, 57, 58, 59, 60, 61, 62, 39, 51, 43, 5, 69, 70, 71]

  • C16H21N3O7
    Fragment probability: 0.50
    Fragment mass: 299.25610000000006
    Fragment main chain atoms: [23, 55, 37, 35, 36, 38, 42, 48, 34, 40, 44, 6]
    Fragment all atoms: [23, 91, 92, 27, 11, 12, 79, 80, 55, 37, 101, 41, 53, 47, 35, 99, 49, 107, 36, 100, 50, 108, 38, 102, 56, 42, 54, 48, 34, 98, 26, 96, 3, 4, 63, 64, 65, 66, 67, 68, 40, 52, 44, 6, 72, 73, 74]

  • C10H10N2O6
    Fragment probability: 0.50
    Fragment mass: 184.14580000000004
    Fragment main chain atoms: [23, 55, 37, 35, 36, 38]
    Fragment all atoms: [23, 91, 92, 27, 11, 12, 79, 80, 55, 37, 101, 41, 53, 47, 35, 99, 49, 107, 36, 100, 50, 108, 38, 102, 42, 54, 48, 56]

  • C16H21N3O7
    Fragment probability: 0.50
    Fragment mass: 299.25610000000006
    Fragment main chain atoms: [24, 56, 38, 36, 35, 37, 41, 47, 33, 39, 43, 5]
    Fragment all atoms: [24, 93, 94, 28, 13, 14, 81, 82, 56, 38, 102, 42, 54, 48, 36, 100, 50, 108, 35, 99, 49, 107, 37, 101, 55, 41, 53, 47, 33, 97, 25, 95, 1, 2, 57, 58, 59, 60, 61, 62, 39, 51, 43, 5, 69, 70, 71]

  • C14H19N2O4
    Fragment probability: 0.45
    Fragment mass: 212.20209999999994
    Fragment main chain atoms: [24, 56, 38, 42, 48, 34, 40, 44, 6]
    Fragment all atoms: [24, 93, 94, 28, 13, 14, 81, 82, 56, 38, 102, 36, 100, 35, 99, 50, 108, 42, 54, 48, 34, 98, 26, 96, 3, 4, 63, 64, 65, 66, 67, 68, 40, 52, 44, 6, 72, 73, 74]

  • C10H10N1O5
    Fragment probability: 0.48
    Fragment mass: 155.1278
    Fragment main chain atoms: [24, 56, 38, 36, 35]
    Fragment all atoms: [24, 93, 94, 28, 13, 14, 81, 82, 56, 38, 102, 42, 54, 48, 36, 100, 50, 108, 35, 99, 37, 101, 41, 55, 49, 107]

  • C9H10N1O4
    Fragment probability: 0.47
    Fragment mass: 126.1098
    Fragment main chain atoms: [24, 56, 38, 36]
    Fragment all atoms: [24, 93, 94, 28, 13, 14, 81, 82, 56, 38, 102, 42, 54, 48, 36, 100, 35, 99, 37, 101, 49, 107, 50, 108]

  • C10H10N2O6
    Fragment probability: 0.50
    Fragment mass: 184.14580000000004
    Fragment main chain atoms: [24, 56, 38, 36, 35, 37]
    Fragment all atoms: [24, 93, 94, 28, 13, 14, 81, 82, 56, 38, 102, 42, 54, 48, 36, 100, 50, 108, 35, 99, 49, 107, 37, 101, 41, 53, 47, 55]

  • C6H5N1O2
    Fragment probability: 0.35
    Fragment mass: 96.0839
    Fragment main chain atoms: [24, 56, 38]
    Fragment all atoms: [24, 93, 94, 28, 13, 14, 81, 82, 56, 38, 102, 42, 54, 48]

  • C8H8N1O3
    Fragment probability: 0.41
    Fragment mass: 113.0912
    Fragment main chain atoms: [24, 56, 38, 42]
    Fragment all atoms: [24, 93, 94, 28, 13, 14, 81, 82, 56, 38, 102, 36, 100, 35, 99, 50, 108, 42, 54, 48]

  • C8H11N2O4
    Fragment probability: 0.53
    Fragment mass: 199.20330000000004
    Fragment main chain atoms: [1, 25, 33, 47, 41, 37, 35]
    Fragment all atoms: [1, 57, 58, 59, 25, 95, 2, 60, 61, 62, 33, 97, 39, 51, 43, 47, 41, 53, 37, 101, 55, 35, 99, 49, 107]

  • C9H13N2O5
    Fragment probability: 0.57
    Fragment mass: 228.22130000000007
    Fragment main chain atoms: [1, 25, 33, 47, 41, 37, 35, 36]
    Fragment all atoms: [1, 57, 58, 59, 25, 95, 2, 60, 61, 62, 33, 97, 39, 51, 43, 47, 41, 53, 37, 101, 55, 35, 99, 49, 107, 36, 100, 50, 108]

  • C11H14N3O7
    Fragment probability: 0.56
    Fragment mass: 257.23930000000007
    Fragment main chain atoms: [1, 25, 33, 47, 41, 37, 35, 36, 38]
    Fragment all atoms: [1, 57, 58, 59, 25, 95, 2, 60, 61, 62, 33, 97, 39, 51, 43, 47, 41, 53, 37, 101, 55, 35, 99, 49, 107, 36, 100, 50, 108, 38, 102, 42, 54, 48, 56]

  • C11H14N2O6
    Fragment probability: 0.54
    Fragment mass: 228.22130000000007
    Fragment main chain atoms: [3, 26, 34, 48, 42, 38, 36, 35]
    Fragment all atoms: [3, 63, 64, 65, 26, 96, 4, 66, 67, 68, 34, 98, 40, 52, 44, 48, 42, 54, 38, 102, 56, 36, 100, 50, 108, 35, 99, 37, 101, 41, 55, 49, 107]

  • C10H14N2O5
    Fragment probability: 0.55
    Fragment mass: 199.20330000000004
    Fragment main chain atoms: [3, 26, 34, 48, 42, 38, 36]
    Fragment all atoms: [3, 63, 64, 65, 26, 96, 4, 66, 67, 68, 34, 98, 40, 52, 44, 48, 42, 54, 38, 102, 56, 36, 100, 35, 99, 37, 101, 49, 107, 50, 108]

  • C11H14N3O7
    Fragment probability: 0.56
    Fragment mass: 257.23930000000007
    Fragment main chain atoms: [3, 26, 34, 48, 42, 38, 36, 35, 37]
    Fragment all atoms: [3, 63, 64, 65, 26, 96, 4, 66, 67, 68, 34, 98, 40, 52, 44, 48, 42, 54, 38, 102, 56, 36, 100, 50, 108, 35, 99, 49, 107, 37, 101, 41, 53, 47, 55]

  • C18H28N4O8
    Fragment probability: 0.55
    Fragment mass: 372.32980000000015
    Fragment main chain atoms: [5, 43, 39, 33, 47, 41, 37, 35, 36, 38, 42, 48, 34, 40, 44, 6]
    Fragment all atoms: [5, 69, 70, 71, 43, 39, 51, 33, 97, 25, 95, 1, 2, 57, 58, 59, 60, 61, 62, 47, 41, 53, 37, 101, 55, 35, 99, 49, 107, 36, 100, 50, 108, 38, 102, 56, 42, 54, 48, 34, 98, 26, 96, 3, 4, 63, 64, 65, 66, 67, 68, 40, 52, 44, 6, 72, 73, 74]

  • C9H14N2O4
    Fragment probability: 0.55
    Fragment mass: 199.18350000000007
    Fragment main chain atoms: [5, 43, 39, 33, 47, 41, 37, 35]
    Fragment all atoms: [5, 69, 70, 71, 43, 39, 51, 33, 97, 25, 95, 1, 2, 57, 58, 59, 60, 61, 62, 47, 41, 53, 37, 101, 55, 35, 99, 49, 107]

  • C10H16N2O5
    Fragment probability: 0.59
    Fragment mass: 228.2015000000001
    Fragment main chain atoms: [5, 43, 39, 33, 47, 41, 37, 35, 36]
    Fragment all atoms: [5, 69, 70, 71, 43, 39, 51, 33, 97, 25, 95, 1, 2, 57, 58, 59, 60, 61, 62, 47, 41, 53, 37, 101, 55, 35, 99, 49, 107, 36, 100, 50, 108]

  • C8H12N2O3
    Fragment probability: 0.50
    Fragment mass: 170.16550000000004
    Fragment main chain atoms: [5, 43, 39, 33, 47, 41, 37]
    Fragment all atoms: [5, 69, 70, 71, 43, 39, 51, 33, 97, 25, 95, 1, 2, 57, 58, 59, 60, 61, 62, 47, 41, 53, 37, 101, 55]

  • C12H17N3O7
    Fragment probability: 0.57
    Fragment mass: 257.2195000000001
    Fragment main chain atoms: [5, 43, 39, 33, 47, 41, 37, 35, 36, 38]
    Fragment all atoms: [5, 69, 70, 71, 43, 39, 51, 33, 97, 25, 95, 1, 2, 57, 58, 59, 60, 61, 62, 47, 41, 53, 37, 101, 55, 35, 99, 49, 107, 36, 100, 50, 108, 38, 102, 42, 54, 48, 56]

  • C7H11N2O2
    Fragment probability: 0.47
    Fragment mass: 140.13960000000003
    Fragment main chain atoms: [5, 43, 39, 33, 47, 41]
    Fragment all atoms: [5, 69, 70, 71, 43, 39, 51, 33, 97, 25, 95, 1, 2, 57, 58, 59, 60, 61, 62, 47, 41, 53]

  • C12H17N2O6
    Fragment probability: 0.56
    Fragment mass: 228.2015000000001
    Fragment main chain atoms: [6, 44, 40, 34, 48, 42, 38, 36, 35]
    Fragment all atoms: [6, 72, 73, 74, 44, 40, 52, 34, 98, 26, 96, 3, 4, 63, 64, 65, 66, 67, 68, 48, 42, 54, 38, 102, 56, 36, 100, 50, 108, 35, 99, 37, 101, 41, 55, 49, 107]

  • C11H17N2O5
    Fragment probability: 0.56
    Fragment mass: 199.18350000000007
    Fragment main chain atoms: [6, 44, 40, 34, 48, 42, 38, 36]
    Fragment all atoms: [6, 72, 73, 74, 44, 40, 52, 34, 98, 26, 96, 3, 4, 63, 64, 65, 66, 67, 68, 48, 42, 54, 38, 102, 56, 36, 100, 35, 99, 37, 101, 49, 107, 50, 108]

  • C12H17N3O7
    Fragment probability: 0.57
    Fragment mass: 257.2195000000001
    Fragment main chain atoms: [6, 44, 40, 34, 48, 42, 38, 36, 35, 37]
    Fragment all atoms: [6, 72, 73, 74, 44, 40, 52, 34, 98, 26, 96, 3, 4, 63, 64, 65, 66, 67, 68, 48, 42, 54, 38, 102, 56, 36, 100, 50, 108, 35, 99, 49, 107, 37, 101, 41, 53, 47, 55]

  • C8H12N2O3
    Fragment probability: 0.50
    Fragment mass: 170.16550000000004
    Fragment main chain atoms: [6, 44, 40, 34, 48, 42, 38]
    Fragment all atoms: [6, 72, 73, 74, 44, 40, 52, 34, 98, 26, 96, 3, 4, 63, 64, 65, 66, 67, 68, 48, 42, 54, 38, 102, 56]

  • C7H11N2O2
    Fragment probability: 0.47
    Fragment mass: 140.13960000000003
    Fragment main chain atoms: [6, 44, 40, 34, 48, 42]
    Fragment all atoms: [6, 72, 73, 74, 44, 40, 52, 34, 98, 26, 96, 3, 4, 63, 64, 65, 66, 67, 68, 48, 42, 54]

  • C6H6N1O5
    Fragment probability: 0.62
    Fragment mass: 113.0912
    Fragment main chain atoms: [35, 36, 38]
    Fragment all atoms: [35, 99, 37, 101, 41, 55, 49, 107, 36, 100, 50, 108, 38, 102, 42, 54, 48, 56]

  • C4H5N1O4
    Fragment probability: 0.86
    Fragment mass: 113.0912
    Fragment main chain atoms: [36, 35, 37]
    Fragment all atoms: [36, 100, 50, 108, 35, 99, 49, 107, 37, 101, 41, 53, 47, 55]

  • C5H6N1O4
    Fragment probability: 0.64
    Fragment mass: 84.0732
    Fragment main chain atoms: [36, 38]
    Fragment all atoms: [36, 100, 35, 99, 37, 101, 49, 107, 50, 108, 38, 102, 42, 54, 48, 56]

  • C6H6N2O6
    Fragment probability: 0.81
    Fragment mass: 142.10920000000002
    Fragment main chain atoms: [37, 35, 36, 38]
    Fragment all atoms: [37, 101, 41, 53, 47, 55, 35, 99, 49, 107, 36, 100, 50, 108, 38, 102, 42, 54, 48, 56]

  • C2H1N1O2
    Fragment probability: 0.74
    Fragment mass: 71.0546
    Fragment main chain atoms: [38, 42]
    Fragment all atoms: [38, 102, 56, 42, 54, 48]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
BEJ1EC2
BEI1EBW
BEE1EC1
MS31EC3
BEC1EBZ
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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).