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: MCK
File name: alatis_output_compound.sdf

Formula: C23H25N3O13
Compound mass: 551.4558999999985
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.84
  • Compound probability: 0.59

List of identified carbohydrate fragments:

  • C9H10N3O5
    Fragment probability: 0.48
    Fragment mass: 232.21330000000003
    Fragment main chain atoms: [7, 12, 22, 38, 9, 14, 23, 39, 8]
    Fragment all atoms: [7, 46, 47, 27, 59, 12, 52, 24, 22, 36, 38, 9, 50, 51, 14, 54, 26, 23, 37, 39, 8, 48, 49, 13, 53, 21, 25]

  • C6H7N2O3
    Fragment probability: 0.46
    Fragment mass: 146.1441
    Fragment main chain atoms: [7, 12, 22, 38, 9]
    Fragment all atoms: [7, 46, 47, 27, 59, 12, 52, 24, 22, 36, 38, 9, 50, 51, 14, 54, 23, 26]

  • C9H11N3O7
    Fragment probability: 0.60
    Fragment mass: 277.2307
    Fragment main chain atoms: [7, 12, 22, 38, 9, 14, 23, 39, 8, 13, 21]
    Fragment all atoms: [7, 46, 47, 27, 59, 12, 52, 24, 22, 36, 38, 9, 50, 51, 14, 54, 26, 23, 37, 39, 8, 48, 49, 13, 53, 25, 21, 35, 34, 64]

  • C3H4N1O3
    Fragment probability: 0.83
    Fragment mass: 104.08439999999999
    Fragment main chain atoms: [7, 12, 22]
    Fragment all atoms: [7, 46, 47, 27, 59, 12, 52, 24, 22, 36, 38]

  • C6H7N2O5
    Fragment probability: 0.61
    Fragment mass: 190.15360000000004
    Fragment main chain atoms: [7, 12, 22, 38, 9, 14, 23]
    Fragment all atoms: [7, 46, 47, 27, 59, 12, 52, 24, 22, 36, 38, 9, 50, 51, 14, 54, 26, 23, 39, 37]

  • C10H11N3O8
    Fragment probability: 0.59
    Fragment mass: 301.25210000000004
    Fragment main chain atoms: [7, 12, 22, 38, 9, 14, 23, 39, 8, 13, 25, 19]
    Fragment all atoms: [7, 46, 47, 27, 59, 12, 52, 24, 22, 36, 38, 9, 50, 51, 14, 54, 26, 23, 37, 39, 8, 48, 49, 13, 53, 21, 35, 34, 64, 25, 19, 32]

  • C7H7N2O6
    Fragment probability: 0.59
    Fragment mass: 214.175
    Fragment main chain atoms: [7, 12, 22, 38, 9, 14, 26, 20]
    Fragment all atoms: [7, 46, 47, 27, 59, 12, 52, 24, 22, 36, 38, 9, 50, 51, 14, 54, 23, 39, 37, 26, 20, 33]

  • C6H6N2O3
    Fragment probability: 0.43
    Fragment mass: 144.12830000000002
    Fragment main chain atoms: [8, 39, 23, 14, 9]
    Fragment all atoms: [8, 48, 49, 13, 53, 21, 25, 39, 23, 37, 14, 54, 26, 9, 50, 51, 38]

  • C9H9N3O4
    Fragment probability: 0.40
    Fragment mass: 185.1801
    Fragment main chain atoms: [8, 39, 23, 14, 9, 38, 22]
    Fragment all atoms: [8, 48, 49, 13, 53, 21, 25, 39, 23, 37, 14, 54, 26, 9, 50, 51, 38, 22, 12, 52, 7, 46, 47, 24, 36]

  • C6H6N2O2
    Fragment probability: 0.36
    Fragment mass: 98.10300000000001
    Fragment main chain atoms: [8, 39, 23]
    Fragment all atoms: [8, 48, 49, 13, 53, 21, 25, 39, 23, 14, 54, 9, 50, 51, 26, 37]

  • C4H4N1O4
    Fragment probability: 0.84
    Fragment mass: 127.0979
    Fragment main chain atoms: [8, 13, 25, 19]
    Fragment all atoms: [8, 48, 49, 39, 13, 53, 21, 35, 34, 64, 25, 19, 32]

  • C7H6N2O4
    Fragment probability: 0.44
    Fragment mass: 168.1497
    Fragment main chain atoms: [8, 39, 23, 14, 26, 20]
    Fragment all atoms: [8, 48, 49, 13, 53, 21, 25, 39, 23, 37, 14, 54, 9, 50, 51, 38, 26, 20, 33]

  • C6H7N2O5
    Fragment probability: 0.61
    Fragment mass: 189.14570000000003
    Fragment main chain atoms: [9, 14, 23, 39, 8, 13, 21]
    Fragment all atoms: [9, 50, 51, 38, 14, 54, 26, 23, 37, 39, 8, 48, 49, 13, 53, 25, 21, 35, 34, 64]

  • C6H6N2O2
    Fragment probability: 0.36
    Fragment mass: 99.1109
    Fragment main chain atoms: [9, 38, 22]
    Fragment all atoms: [9, 50, 51, 14, 54, 23, 26, 38, 22, 12, 52, 7, 46, 47, 24, 36]

  • C3H3N1O3
    Fragment probability: 0.81
    Fragment mass: 102.06859999999999
    Fragment main chain atoms: [9, 14, 23]
    Fragment all atoms: [9, 50, 51, 38, 14, 54, 26, 23, 39, 37]

  • C7H7N2O6
    Fragment probability: 0.59
    Fragment mass: 213.1671
    Fragment main chain atoms: [9, 14, 23, 39, 8, 13, 25, 19]
    Fragment all atoms: [9, 50, 51, 38, 14, 54, 26, 23, 37, 39, 8, 48, 49, 13, 53, 21, 35, 34, 64, 25, 19, 32]

  • C4H3N1O4
    Fragment probability: 0.83
    Fragment mass: 126.08999999999999
    Fragment main chain atoms: [9, 14, 26, 20]
    Fragment all atoms: [9, 50, 51, 38, 14, 54, 23, 39, 37, 26, 20, 33]

  • C9H10N3O6
    Fragment probability: 0.52
    Fragment mass: 230.19750000000008
    Fragment main chain atoms: [21, 13, 8, 39, 23, 14, 9, 38, 22]
    Fragment all atoms: [21, 35, 34, 64, 13, 53, 25, 8, 48, 49, 39, 23, 37, 14, 54, 26, 9, 50, 51, 38, 22, 12, 52, 7, 46, 47, 24, 36]

  • C6H7N2O4
    Fragment probability: 0.54
    Fragment mass: 143.1204
    Fragment main chain atoms: [21, 13, 8, 39, 23]
    Fragment all atoms: [21, 35, 34, 64, 13, 53, 25, 8, 48, 49, 39, 23, 14, 54, 9, 50, 51, 26, 37]

  • C7H7N2O6
    Fragment probability: 0.59
    Fragment mass: 213.1671
    Fragment main chain atoms: [21, 13, 8, 39, 23, 14, 26, 20]
    Fragment all atoms: [21, 35, 34, 64, 13, 53, 25, 8, 48, 49, 39, 23, 37, 14, 54, 9, 50, 51, 38, 26, 20, 33]

  • C6H6N2O4
    Fragment probability: 0.50
    Fragment mass: 143.12040000000002
    Fragment main chain atoms: [22, 38, 9, 14, 23]
    Fragment all atoms: [22, 12, 52, 7, 46, 47, 24, 36, 38, 9, 50, 51, 14, 54, 26, 23, 39, 37]

  • C10H10N3O7
    Fragment probability: 0.52
    Fragment mass: 254.21890000000002
    Fragment main chain atoms: [22, 38, 9, 14, 23, 39, 8, 13, 25, 19]
    Fragment all atoms: [22, 12, 52, 7, 46, 47, 24, 36, 38, 9, 50, 51, 14, 54, 26, 23, 37, 39, 8, 48, 49, 13, 53, 21, 35, 34, 64, 25, 19, 32]

  • C7H6N2O5
    Fragment probability: 0.50
    Fragment mass: 167.1418
    Fragment main chain atoms: [22, 38, 9, 14, 26, 20]
    Fragment all atoms: [22, 12, 52, 7, 46, 47, 24, 36, 38, 9, 50, 51, 14, 54, 23, 39, 37, 26, 20, 33]

  • C7H7N2O5
    Fragment probability: 0.53
    Fragment mass: 167.1418
    Fragment main chain atoms: [23, 39, 8, 13, 25, 19]
    Fragment all atoms: [23, 14, 54, 9, 50, 51, 26, 37, 39, 8, 48, 49, 13, 53, 21, 35, 34, 64, 25, 19, 32]

  • C8H7N2O7
    Fragment probability: 0.58
    Fragment mass: 237.18849999999998
    Fragment main chain atoms: [19, 25, 13, 8, 39, 23, 14, 26, 20]
    Fragment all atoms: [19, 32, 25, 13, 53, 21, 35, 34, 64, 8, 48, 49, 39, 23, 37, 14, 54, 9, 50, 51, 38, 26, 20, 33]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
3ET3I0A
MCJ3I0A
MCK3K3L
EB46R1F
2KT4
2LBV
3CMP
4ZFX
3TLK
6I2L
6I2J
2XUZ
6GI1
6Q5E
EHS5ADV
5ADW
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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).