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: 2U2
File name: alatis_output_compound.sdf

Formula: C19H20N6O11S1
Compound mass: 540.4598999999987
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.93
  • Compound probability: 0.76

List of identified carbohydrate fragments:

  • C3H4N1O2
    Fragment probability: 0.57
    Fragment mass: 101.0838
    Fragment main chain atoms: [5, 9, 6]
    Fragment all atoms: [5, 44, 26, 9, 50, 21, 6, 45, 46, 35]

  • C10H8N4O4
    Fragment probability: 0.33
    Fragment mass: 237.172
    Fragment main chain atoms: [5, 9, 21, 17, 16, 24, 36, 7]
    Fragment all atoms: [5, 44, 26, 9, 50, 6, 45, 46, 35, 21, 17, 31, 16, 12, 8, 49, 22, 24, 36, 7, 47, 48, 10, 3, 42, 25]

  • C8H10N2O6
    Fragment probability: 0.61
    Fragment mass: 231.18230000000005
    Fragment main chain atoms: [5, 9, 6, 35, 23, 11, 1, 2, 15]
    Fragment all atoms: [5, 44, 26, 9, 50, 21, 6, 45, 46, 35, 23, 11, 18, 33, 32, 56, 1, 38, 39, 2, 40, 41, 15, 29, 30, 55]

  • C7H9N2O4
    Fragment probability: 0.53
    Fragment mass: 172.13840000000002
    Fragment main chain atoms: [5, 9, 6, 35, 23, 11, 18]
    Fragment all atoms: [5, 44, 26, 9, 50, 21, 6, 45, 46, 35, 23, 11, 1, 38, 39, 2, 40, 41, 18, 33, 32, 56]

  • C4H4N2O2
    Fragment probability: 0.40
    Fragment mass: 172.13840000000002
    Fragment main chain atoms: [5, 9, 6, 35, 23, 11]
    Fragment all atoms: [5, 44, 26, 9, 50, 21, 6, 45, 46, 35, 23, 11]

  • C5H4N1O3
    Fragment probability: 0.45
    Fragment mass: 167.12199999999999
    Fragment main chain atoms: [5, 9, 21, 17, 16]
    Fragment all atoms: [5, 44, 26, 9, 50, 6, 45, 46, 35, 21, 17, 31, 16]

  • C4H4N1O3
    Fragment probability: 0.56
    Fragment mass: 139.1119
    Fragment main chain atoms: [5, 9, 21, 17]
    Fragment all atoms: [5, 44, 26, 9, 50, 6, 45, 46, 35, 21, 17, 31]

  • C8H10N2O5
    Fragment probability: 0.56
    Fragment mass: 202.16430000000003
    Fragment main chain atoms: [6, 35, 23, 11, 1, 2, 15]
    Fragment all atoms: [6, 45, 46, 9, 50, 5, 44, 21, 35, 23, 11, 18, 33, 32, 56, 1, 38, 39, 2, 40, 41, 15, 29, 30, 55]

  • C7H9N2O3
    Fragment probability: 0.47
    Fragment mass: 143.1204
    Fragment main chain atoms: [6, 35, 23, 11, 18]
    Fragment all atoms: [6, 45, 46, 9, 50, 5, 44, 21, 35, 23, 11, 1, 38, 39, 2, 40, 41, 18, 33, 32, 56]

  • C4H4N2O1
    Fragment probability: 0.30
    Fragment mass: 143.1204
    Fragment main chain atoms: [6, 35, 23, 11]
    Fragment all atoms: [6, 45, 46, 9, 50, 5, 44, 21, 35, 23, 11]

  • C15H14N5O8
    Fragment probability: 0.43
    Fragment mass: 367.2704999999999
    Fragment main chain atoms: [7, 36, 24, 16, 17, 21, 9, 6, 35, 23, 11, 1, 2, 15]
    Fragment all atoms: [7, 47, 48, 10, 3, 42, 25, 36, 24, 16, 12, 8, 49, 22, 17, 31, 21, 9, 50, 5, 44, 26, 6, 45, 46, 35, 23, 11, 18, 33, 32, 56, 1, 38, 39, 2, 40, 41, 15, 29, 30, 55]

  • C14H13N5O6
    Fragment probability: 0.38
    Fragment mass: 308.22659999999996
    Fragment main chain atoms: [7, 36, 24, 16, 17, 21, 9, 6, 35, 23, 11, 18]
    Fragment all atoms: [7, 47, 48, 10, 3, 42, 25, 36, 24, 16, 12, 8, 49, 22, 17, 31, 21, 9, 50, 5, 44, 26, 6, 45, 46, 35, 23, 11, 1, 38, 39, 2, 40, 41, 18, 33, 32, 56]

  • C11H8N5O4
    Fragment probability: 0.30
    Fragment mass: 308.22659999999996
    Fragment main chain atoms: [7, 36, 24, 16, 17, 21, 9, 6, 35, 23, 11]
    Fragment all atoms: [7, 47, 48, 10, 3, 42, 25, 36, 24, 16, 12, 8, 49, 22, 17, 31, 21, 9, 50, 5, 44, 26, 6, 45, 46, 35, 23, 11]

  • C5H6N1O4
    Fragment probability: 0.64
    Fragment mass: 144.1052
    Fragment main chain atoms: [15, 2, 1, 11, 18]
    Fragment all atoms: [15, 29, 30, 55, 2, 40, 41, 1, 38, 39, 11, 23, 18, 33, 32, 56]

  • C4H5O2
    Fragment probability: 0.56
    Fragment mass: 130.0985
    Fragment main chain atoms: [15, 2, 1, 11]
    Fragment all atoms: [15, 29, 30, 55, 2, 40, 41, 1, 38, 39, 11]

  • C10H10N2O7
    Fragment probability: 0.55
    Fragment mass: 297.22049999999996
    Fragment main chain atoms: [15, 2, 1, 11, 23, 35, 6, 9, 21, 17, 16]
    Fragment all atoms: [15, 29, 30, 55, 2, 40, 41, 1, 38, 39, 11, 18, 33, 32, 56, 23, 35, 6, 45, 46, 9, 50, 5, 44, 26, 21, 17, 31, 16]

  • C9H10N2O7
    Fragment probability: 0.60
    Fragment mass: 269.2104
    Fragment main chain atoms: [15, 2, 1, 11, 23, 35, 6, 9, 21, 17]
    Fragment all atoms: [15, 29, 30, 55, 2, 40, 41, 1, 38, 39, 11, 18, 33, 32, 56, 23, 35, 6, 45, 46, 9, 50, 5, 44, 26, 21, 17, 31]

  • C2H1O2
    Fragment probability: 0.93
    Fragment mass: 71.05460000000001
    Fragment main chain atoms: [18, 11]
    Fragment all atoms: [18, 33, 32, 56, 11]

  • C9H9N2O5
    Fragment probability: 0.47
    Fragment mass: 238.17659999999998
    Fragment main chain atoms: [18, 11, 23, 35, 6, 9, 21, 17, 16]
    Fragment all atoms: [18, 33, 32, 56, 11, 1, 38, 39, 2, 40, 41, 23, 35, 6, 45, 46, 9, 50, 5, 44, 26, 21, 17, 31, 16]

  • C8H9N2O5
    Fragment probability: 0.53
    Fragment mass: 210.16649999999996
    Fragment main chain atoms: [18, 11, 23, 35, 6, 9, 21, 17]
    Fragment all atoms: [18, 33, 32, 56, 11, 1, 38, 39, 2, 40, 41, 23, 35, 6, 45, 46, 9, 50, 5, 44, 26, 21, 17, 31]

  • C6H4N2O3
    Fragment probability: 0.36
    Fragment mass: 238.17659999999998
    Fragment main chain atoms: [11, 23, 35, 6, 9, 21, 17, 16]
    Fragment all atoms: [11, 23, 35, 6, 45, 46, 9, 50, 5, 44, 26, 21, 17, 31, 16]

  • C5H4N2O3
    Fragment probability: 0.42
    Fragment mass: 210.16649999999996
    Fragment main chain atoms: [11, 23, 35, 6, 9, 21, 17]
    Fragment all atoms: [11, 23, 35, 6, 45, 46, 9, 50, 5, 44, 26, 21, 17, 31]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
2U24OOL
2U34OOM
2U44OON
PFV4L0L
0W04FSF
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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).