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: 3A5
File name: alatis_output_compound.sdf

Formula: C8H11N1O6
Compound mass: 217.1756000000001
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.93
  • Compound probability: 1.00

List of identified carbohydrate fragments:

  • C7H8N1O6
    Fragment probability: 0.67
    Fragment mass: 202.14120000000003
    Fragment main chain atoms: [6, 3, 5, 9, 4, 7]
    Fragment all atoms: [6, 11, 10, 25, 3, 22, 23, 5, 24, 8, 14, 15, 9, 4, 1, 16, 17, 18, 7, 12, 13, 26]

  • C4H4N1O4
    Fragment probability: 0.84
    Fragment mass: 130.0787
    Fragment main chain atoms: [6, 3, 5, 8]
    Fragment all atoms: [6, 11, 10, 25, 3, 22, 23, 5, 24, 9, 8, 14, 15]

  • C5H7N1O4
    Fragment probability: 0.68
    Fragment mass: 145.1131
    Fragment main chain atoms: [6, 3, 5, 8, 15, 2]
    Fragment all atoms: [6, 11, 10, 25, 3, 22, 23, 5, 24, 9, 8, 14, 15, 2, 19, 20, 21]

  • C5H4N1O4
    Fragment probability: 0.55
    Fragment mass: 202.14120000000003
    Fragment main chain atoms: [6, 3, 5, 9, 4]
    Fragment all atoms: [6, 11, 10, 25, 3, 22, 23, 5, 24, 8, 14, 15, 9, 4]

  • C7H7N1O4
    Fragment probability: 0.50
    Fragment mass: 157.12380000000002
    Fragment main chain atoms: [7, 4, 9, 5, 8]
    Fragment all atoms: [7, 12, 13, 26, 4, 1, 16, 17, 18, 9, 5, 24, 3, 22, 23, 6, 8, 14, 15]

  • C8H10N1O4
    Fragment probability: 0.53
    Fragment mass: 172.1582
    Fragment main chain atoms: [7, 4, 9, 5, 8, 15, 2]
    Fragment all atoms: [7, 12, 13, 26, 4, 1, 16, 17, 18, 9, 5, 24, 3, 22, 23, 6, 8, 14, 15, 2, 19, 20, 21]

  • C2H1O2
    Fragment probability: 0.93
    Fragment mass: 72.06250000000001
    Fragment main chain atoms: [7, 4]
    Fragment all atoms: [7, 12, 13, 26, 4]

  • C4H6N1O2
    Fragment probability: 0.56
    Fragment mass: 70.0698
    Fragment main chain atoms: [8, 15, 2]
    Fragment all atoms: [8, 5, 24, 3, 22, 23, 9, 14, 15, 2, 19, 20, 21]

  • C5H3N1O2
    Fragment probability: 0.32
    Fragment mass: 157.12380000000002
    Fragment main chain atoms: [8, 5, 9, 4]
    Fragment all atoms: [8, 14, 15, 5, 24, 3, 22, 23, 6, 9, 4]

  • C6H6N1O2
    Fragment probability: 0.38
    Fragment mass: 172.15820000000002
    Fragment main chain atoms: [2, 15, 8, 5, 9, 4]
    Fragment all atoms: [2, 19, 20, 21, 15, 8, 14, 5, 24, 3, 22, 23, 6, 9, 4]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
3A54AOK
NSN1UHE
5XW6ORA
MCL1O5K
2L7U
3CPR
2VC6
5F1V
3LER
3N2X
KPI6GV2
4HNN
6GT8
3HIJ
6U01
3FKR
4I7W
3N2X
4MLJ
2WKJ
3TUU
5UD6
4UUI
2WPB
4IMD
2L7U
2XFW
3L21
5LKY
2WNZ
6TZU
4I7V
4NQ1
4M19
3LER
2VC6
3DU0
3A5F
5F1V
4UR7
2WNN
4AH7
4MLR
3CPR
4FHA
5KTL
4LY8
6DJT
1O5K
6DAQ
4PFM
4BWL
3S5O
5ZKA
4O0K
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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).