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: SJ1
File name: alatis_output_compound.sdf

Formula: C17H32N6O6
Compound mass: 416.47130000000004
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.58
  • Compound probability: 0.93

List of identified carbohydrate fragments:

  • C10H14N3O4
    Fragment probability: 0.48
    Fragment mass: 229.2325000000001
    Fragment main chain atoms: [7, 12, 22, 14, 11, 21, 15, 13, 8]
    Fragment all atoms: [7, 45, 24, 12, 52, 5, 41, 42, 4, 39, 40, 22, 14, 26, 11, 51, 3, 36, 37, 38, 21, 15, 27, 13, 53, 23, 8, 46, 47, 25, 61]

  • C15H23N3O6
    Fragment probability: 0.53
    Fragment mass: 300.2871
    Fragment main chain atoms: [7, 12, 22, 14, 11, 21, 15, 13, 23, 17, 29, 9]
    Fragment all atoms: [7, 45, 24, 12, 52, 5, 41, 42, 4, 39, 40, 22, 14, 26, 11, 51, 3, 36, 37, 38, 21, 15, 27, 13, 53, 8, 46, 47, 25, 61, 23, 17, 28, 29, 9, 48, 49, 10, 50, 1, 2, 30, 31, 32, 33, 34, 35]

  • C7H10N2O2
    Fragment probability: 0.44
    Fragment mass: 142.15540000000001
    Fragment main chain atoms: [7, 12, 22, 14, 11, 3]
    Fragment all atoms: [7, 45, 24, 12, 52, 5, 41, 42, 4, 39, 40, 22, 14, 26, 11, 51, 21, 3, 36, 37, 38]

  • C6H8N2O1
    Fragment probability: 0.36
    Fragment mass: 157.19310000000002
    Fragment main chain atoms: [7, 12, 5, 4, 6, 20, 16]
    Fragment all atoms: [7, 45, 24, 12, 52, 22, 5, 41, 42, 4, 39, 40, 6, 43, 44, 20, 16]

  • C8H13N2O4
    Fragment probability: 0.58
    Fragment mass: 158.13170000000002
    Fragment main chain atoms: [8, 13, 23, 17, 29, 9]
    Fragment all atoms: [8, 46, 47, 25, 61, 13, 53, 15, 27, 21, 23, 17, 28, 29, 9, 48, 49, 10, 50, 1, 2, 30, 31, 32, 33, 34, 35]

  • C6H8N3O3
    Fragment probability: 0.47
    Fragment mass: 158.1548
    Fragment main chain atoms: [8, 13, 15, 21, 11, 3]
    Fragment all atoms: [8, 46, 47, 25, 61, 13, 53, 23, 15, 27, 21, 11, 51, 14, 26, 22, 3, 36, 37, 38]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
SJ11W10
1ZD
2NC3HLO
3HBO
2AOD
3HZC
1FGC
2AVM
2AOC
3I2L
3UHL
3FSM
1FG6
2AOG
3KA2
3HAW
2AVQ
3NXE
4HVP
3IAW
6O5A
1FEJ
1FFI
3NWQ
2J9K
3BVA
2O40
3HDK
3HAU
6O57
3NYG
1FF0
3IA9
KVI3DCK
0ZL1PSA
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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).