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: 17F
File name: alatis_output_compound.sdf

Formula: C42H78N1O10P1
Compound mass: 788.040099999996
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.98
  • Compound probability: 0.63

List of identified carbohydrate fragments:

  • C3H5O3
    Fragment probability: 0.98
    Fragment mass: 89.06979999999999
    Fragment main chain atoms: [35, 38, 36]
    Fragment all atoms: [35, 121, 122, 50, 38, 127, 53, 36, 123, 124, 51]

  • C6H8N1O4
    Fragment probability: 0.62
    Fragment mass: 212.11730000000003
    Fragment main chain atoms: [35, 38, 36, 51, 54, 52, 37]
    Fragment all atoms: [35, 121, 122, 50, 38, 127, 53, 36, 123, 124, 51, 54, 52, 37, 125, 126, 39, 128, 42, 43]

  • C4H6O2
    Fragment probability: 0.62
    Fragment mass: 85.08109999999999
    Fragment main chain atoms: [35, 50, 40]
    Fragment all atoms: [35, 121, 122, 50, 40, 33, 117, 118, 31, 113, 114, 44]

  • C6H9O4
    Fragment probability: 0.71
    Fragment mass: 115.10699999999999
    Fragment main chain atoms: [35, 38, 53, 41]
    Fragment all atoms: [35, 121, 122, 50, 38, 127, 36, 123, 124, 51, 53, 41, 34, 119, 120, 32, 115, 116, 45]

  • C6H9N1O6
    Fragment probability: 0.90
    Fragment mass: 257.13470000000007
    Fragment main chain atoms: [35, 38, 36, 51, 54, 52, 37, 39, 42]
    Fragment all atoms: [35, 121, 122, 50, 38, 127, 53, 36, 123, 124, 51, 54, 52, 37, 125, 126, 39, 128, 43, 42, 47, 46, 131]

  • C4H5N1O2
    Fragment probability: 0.50
    Fragment mass: 182.0914
    Fragment main chain atoms: [36, 51, 54, 52, 37]
    Fragment all atoms: [36, 123, 124, 51, 54, 52, 37, 125, 126, 39, 128, 42, 43]

  • C6H9O4
    Fragment probability: 0.71
    Fragment mass: 115.10699999999999
    Fragment main chain atoms: [36, 38, 35, 50, 40]
    Fragment all atoms: [36, 123, 124, 51, 38, 127, 53, 35, 121, 122, 50, 40, 33, 117, 118, 31, 113, 114, 44]

  • C4H6N1O4
    Fragment probability: 0.87
    Fragment mass: 227.10880000000003
    Fragment main chain atoms: [36, 51, 54, 52, 37, 39, 42]
    Fragment all atoms: [36, 123, 124, 51, 54, 52, 37, 125, 126, 39, 128, 43, 42, 47, 46, 131]

  • C9H12N1O5
    Fragment probability: 0.58
    Fragment mass: 238.15450000000004
    Fragment main chain atoms: [37, 52, 54, 51, 36, 38, 35, 50, 40]
    Fragment all atoms: [37, 125, 126, 39, 128, 42, 43, 52, 54, 51, 36, 123, 124, 38, 127, 53, 35, 121, 122, 50, 40, 33, 117, 118, 31, 113, 114, 44]

  • C9H12N1O5
    Fragment probability: 0.58
    Fragment mass: 238.15449999999998
    Fragment main chain atoms: [37, 52, 54, 51, 36, 38, 53, 41]
    Fragment all atoms: [37, 125, 126, 39, 128, 42, 43, 52, 54, 51, 36, 123, 124, 38, 127, 35, 121, 122, 50, 53, 41, 34, 119, 120, 32, 115, 116, 45]

  • C3H4N1O3
    Fragment probability: 0.83
    Fragment mass: 104.08439999999999
    Fragment main chain atoms: [37, 39, 42]
    Fragment all atoms: [37, 125, 126, 52, 39, 128, 43, 42, 47, 46, 131]

  • C9H13O5
    Fragment probability: 0.64
    Fragment mass: 141.1442
    Fragment main chain atoms: [40, 50, 35, 38, 53, 41]
    Fragment all atoms: [40, 33, 117, 118, 31, 113, 114, 44, 50, 35, 121, 122, 38, 127, 36, 123, 124, 51, 53, 41, 34, 119, 120, 32, 115, 116, 45]

  • C9H13N1O7
    Fragment probability: 0.71
    Fragment mass: 283.17190000000005
    Fragment main chain atoms: [40, 50, 35, 38, 36, 51, 54, 52, 37, 39, 42]
    Fragment all atoms: [40, 33, 117, 118, 31, 113, 114, 44, 50, 35, 121, 122, 38, 127, 53, 36, 123, 124, 51, 54, 52, 37, 125, 126, 39, 128, 43, 42, 47, 46, 131]

  • C9H13N1O7
    Fragment probability: 0.71
    Fragment mass: 283.1719
    Fragment main chain atoms: [41, 53, 38, 36, 51, 54, 52, 37, 39, 42]
    Fragment all atoms: [41, 34, 119, 120, 32, 115, 116, 45, 53, 38, 127, 35, 121, 122, 50, 36, 123, 124, 51, 54, 52, 37, 125, 126, 39, 128, 43, 42, 47, 46, 131]

  • C6H10
    Fragment probability: 0.42
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [17, 19]
    Fragment all atoms: [17, 89, 15, 85, 86, 13, 81, 82, 19, 91, 21, 93, 94, 23, 97, 98]

  • C6H10
    Fragment probability: 0.42
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [18, 20]
    Fragment all atoms: [18, 90, 16, 87, 88, 14, 83, 84, 20, 92, 22, 95, 96, 24, 99, 100]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
D396K7M
P505WKE
17F6CCX
6CCH
2MSE
2MSC
2MSD
6CC9
4RET
4HYT
4RES
9TL6A9J
LOP2QJK
2FYN
5KKZ
3AYG
5KLI
2QJY
3AYF
2QJP
6QQ6
6BQC
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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).