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: CPQ
File name: alatis_output_compound.sdf

Formula: C42H75N3O15
Compound mass: 862.0529999999964
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.99
  • Compound probability: 0.55

List of identified carbohydrate fragments:

  • C18H34N3O12
    Fragment probability: 0.74
    Fragment mass: 514.4999999999999
    Fragment main chain atoms: [20, 29, 33, 35, 37, 39, 43, 14, 4, 16, 45, 17, 5, 15, 44, 40, 38, 36, 34, 30, 21]
    Fragment all atoms: [20, 102, 103, 46, 124, 29, 113, 49, 127, 33, 116, 53, 130, 35, 118, 55, 132, 37, 120, 57, 134, 39, 59, 43, 14, 90, 91, 4, 70, 71, 16, 94, 95, 45, 17, 96, 97, 5, 72, 73, 15, 92, 93, 44, 40, 60, 38, 121, 58, 135, 36, 119, 56, 133, 34, 117, 54, 131, 30, 114, 50, 128, 21, 104, 105, 47, 125]

  • C2H5O2
    Fragment probability: 0.97
    Fragment mass: 74.0783
    Fragment main chain atoms: [20, 29]
    Fragment all atoms: [20, 102, 103, 46, 124, 29, 113, 49, 127]

  • C3H7O3
    Fragment probability: 0.98
    Fragment mass: 104.10420000000002
    Fragment main chain atoms: [20, 29, 33]
    Fragment all atoms: [20, 102, 103, 46, 124, 29, 113, 49, 127, 33, 116, 53, 130]

  • C18H33N3O11
    Fragment probability: 0.71
    Fragment mass: 466.45889999999997
    Fragment main chain atoms: [20, 29, 33, 35, 37, 39, 43, 14, 4, 16, 45, 17, 5, 15, 44, 40, 38, 36, 34]
    Fragment all atoms: [20, 102, 103, 46, 124, 29, 113, 49, 127, 33, 116, 53, 130, 35, 118, 55, 132, 37, 120, 57, 134, 39, 59, 43, 14, 90, 91, 4, 70, 71, 16, 94, 95, 45, 17, 96, 97, 5, 72, 73, 15, 92, 93, 44, 40, 60, 38, 121, 58, 135, 36, 119, 56, 133, 34, 117, 30, 114, 21, 104, 105, 50, 128, 54, 131]

  • C4H9O4
    Fragment probability: 0.99
    Fragment mass: 134.13010000000003
    Fragment main chain atoms: [20, 29, 33, 35]
    Fragment all atoms: [20, 102, 103, 46, 124, 29, 113, 49, 127, 33, 116, 53, 130, 35, 118, 55, 132]

  • C17H30N3O10
    Fragment probability: 0.68
    Fragment mass: 436.433
    Fragment main chain atoms: [20, 29, 33, 35, 37, 39, 43, 14, 4, 16, 45, 17, 5, 15, 44, 40, 38, 36]
    Fragment all atoms: [20, 102, 103, 46, 124, 29, 113, 49, 127, 33, 116, 53, 130, 35, 118, 55, 132, 37, 120, 57, 134, 39, 59, 43, 14, 90, 91, 4, 70, 71, 16, 94, 95, 45, 17, 96, 97, 5, 72, 73, 15, 92, 93, 44, 40, 60, 38, 121, 58, 135, 36, 119, 34, 117, 30, 114, 54, 131, 56, 133]

  • C6H11N1O6
    Fragment probability: 0.92
    Fragment mass: 162.14020000000002
    Fragment main chain atoms: [20, 29, 33, 35, 37]
    Fragment all atoms: [20, 102, 103, 46, 124, 29, 113, 49, 127, 33, 116, 53, 130, 35, 118, 55, 132, 37, 120, 39, 59, 43, 57, 134]

  • C14H25N3O8
    Fragment probability: 0.66
    Fragment mass: 406.4071
    Fragment main chain atoms: [20, 29, 33, 35, 37, 39, 43, 14, 4, 16, 45, 17, 5, 15, 44, 40, 38]
    Fragment all atoms: [20, 102, 103, 46, 124, 29, 113, 49, 127, 33, 116, 53, 130, 35, 118, 55, 132, 37, 120, 57, 134, 39, 59, 43, 14, 90, 91, 4, 70, 71, 16, 94, 95, 45, 17, 96, 97, 5, 72, 73, 15, 92, 93, 44, 40, 60, 38, 121, 58, 135]

  • C18H33N3O11
    Fragment probability: 0.71
    Fragment mass: 466.45889999999997
    Fragment main chain atoms: [21, 30, 34, 36, 38, 40, 44, 15, 5, 17, 45, 16, 4, 14, 43, 39, 37, 35, 33]
    Fragment all atoms: [21, 104, 105, 47, 125, 30, 114, 50, 128, 34, 117, 54, 131, 36, 119, 56, 133, 38, 121, 58, 135, 40, 60, 44, 15, 92, 93, 5, 72, 73, 17, 96, 97, 45, 16, 94, 95, 4, 70, 71, 14, 90, 91, 43, 39, 59, 37, 120, 57, 134, 35, 118, 55, 132, 33, 116, 29, 113, 20, 102, 103, 49, 127, 53, 130]

  • C17H30N3O10
    Fragment probability: 0.68
    Fragment mass: 436.433
    Fragment main chain atoms: [21, 30, 34, 36, 38, 40, 44, 15, 5, 17, 45, 16, 4, 14, 43, 39, 37, 35]
    Fragment all atoms: [21, 104, 105, 47, 125, 30, 114, 50, 128, 34, 117, 54, 131, 36, 119, 56, 133, 38, 121, 58, 135, 40, 60, 44, 15, 92, 93, 5, 72, 73, 17, 96, 97, 45, 16, 94, 95, 4, 70, 71, 14, 90, 91, 43, 39, 59, 37, 120, 57, 134, 35, 118, 33, 116, 29, 113, 53, 130, 55, 132]

  • C4H9O4
    Fragment probability: 0.99
    Fragment mass: 134.13010000000003
    Fragment main chain atoms: [21, 30, 34, 36]
    Fragment all atoms: [21, 104, 105, 47, 125, 30, 114, 50, 128, 34, 117, 54, 131, 36, 119, 56, 133]

  • C14H25N3O8
    Fragment probability: 0.66
    Fragment mass: 406.4071
    Fragment main chain atoms: [21, 30, 34, 36, 38, 40, 44, 15, 5, 17, 45, 16, 4, 14, 43, 39, 37]
    Fragment all atoms: [21, 104, 105, 47, 125, 30, 114, 50, 128, 34, 117, 54, 131, 36, 119, 56, 133, 38, 121, 58, 135, 40, 60, 44, 15, 92, 93, 5, 72, 73, 17, 96, 97, 45, 16, 94, 95, 4, 70, 71, 14, 90, 91, 43, 39, 59, 37, 120, 57, 134]

  • C6H11N1O6
    Fragment probability: 0.92
    Fragment mass: 162.14020000000002
    Fragment main chain atoms: [21, 30, 34, 36, 38]
    Fragment all atoms: [21, 104, 105, 47, 125, 30, 114, 50, 128, 34, 117, 54, 131, 36, 119, 56, 133, 38, 121, 40, 60, 44, 58, 135]

  • C18H32N3O10
    Fragment probability: 0.67
    Fragment mass: 418.4178
    Fragment main chain atoms: [33, 35, 37, 39, 43, 14, 4, 16, 45, 17, 5, 15, 44, 40, 38, 36, 34]
    Fragment all atoms: [33, 116, 29, 113, 20, 102, 103, 49, 127, 53, 130, 35, 118, 55, 132, 37, 120, 57, 134, 39, 59, 43, 14, 90, 91, 4, 70, 71, 16, 94, 95, 45, 17, 96, 97, 5, 72, 73, 15, 92, 93, 44, 40, 60, 38, 121, 58, 135, 36, 119, 56, 133, 34, 117, 30, 114, 21, 104, 105, 50, 128, 54, 131]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 86.08900000000001
    Fragment main chain atoms: [33, 35]
    Fragment all atoms: [33, 116, 29, 113, 20, 102, 103, 49, 127, 53, 130, 35, 118, 55, 132]

  • C6H10N1O5
    Fragment probability: 0.77
    Fragment mass: 114.0991
    Fragment main chain atoms: [33, 35, 37]
    Fragment all atoms: [33, 116, 29, 113, 20, 102, 103, 49, 127, 53, 130, 35, 118, 55, 132, 37, 120, 39, 59, 43, 57, 134]

  • C6H10N1O5
    Fragment probability: 0.77
    Fragment mass: 114.0991
    Fragment main chain atoms: [34, 36, 38]
    Fragment all atoms: [34, 117, 30, 114, 21, 104, 105, 50, 128, 54, 131, 36, 119, 56, 133, 38, 121, 40, 60, 44, 58, 135]

  • C5H7N1O4
    Fragment probability: 0.68
    Fragment mass: 84.0732
    Fragment main chain atoms: [35, 37]
    Fragment all atoms: [35, 118, 33, 116, 29, 113, 53, 130, 55, 132, 37, 120, 39, 59, 43, 57, 134]

  • C5H7N1O4
    Fragment probability: 0.68
    Fragment mass: 84.0732
    Fragment main chain atoms: [36, 38]
    Fragment all atoms: [36, 119, 34, 117, 30, 114, 54, 131, 56, 133, 38, 121, 40, 60, 44, 58, 135]

  • C2H2N1O2
    Fragment probability: 0.76
    Fragment mass: 71.0546
    Fragment main chain atoms: [37, 39]
    Fragment all atoms: [37, 120, 57, 134, 39, 59, 43]

  • C2H2N1O2
    Fragment probability: 0.76
    Fragment mass: 71.0546
    Fragment main chain atoms: [38, 40]
    Fragment all atoms: [38, 121, 58, 135, 40, 60, 44]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
CPQ6ISP
1IMX
3VAK
2REW
3VAI
3VAM
3VAF
4TU7
1I7G
3VAG
4TU8
3VAH
4TU9
4AYC
3VAJ
XRJ5ABF
XQO5ABE
YWN5ABH
CHK1Y01
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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).