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: GMN
File name: alatis_output_compound.sdf

Formula: C30H60N3O3
Compound mass: 510.81330000000014
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.50
  • Compound probability: 0.83

List of identified carbohydrate fragments:

  • C4H9N1O1
    Fragment probability: 0.50
    Fragment mass: 129.1797
    Fragment main chain atoms: [25, 22, 31, 10, 1]
    Fragment all atoms: [25, 91, 92, 34, 22, 85, 86, 31, 10, 64, 65, 1, 37, 38, 39]

  • C4H9N1O1
    Fragment probability: 0.50
    Fragment mass: 129.1797
    Fragment main chain atoms: [25, 22, 31, 11, 2]
    Fragment all atoms: [25, 91, 92, 34, 22, 85, 86, 31, 11, 66, 67, 2, 40, 41, 42]

  • C4H9N1O1
    Fragment probability: 0.50
    Fragment mass: 129.1797
    Fragment main chain atoms: [25, 22, 31, 12, 3]
    Fragment all atoms: [25, 91, 92, 34, 22, 85, 86, 31, 12, 68, 69, 3, 43, 44, 45]

  • C4H9N1O1
    Fragment probability: 0.50
    Fragment mass: 129.1797
    Fragment main chain atoms: [26, 23, 32, 13, 4]
    Fragment all atoms: [26, 93, 94, 35, 23, 87, 88, 32, 13, 70, 71, 4, 46, 47, 48]

  • C4H9N1O1
    Fragment probability: 0.50
    Fragment mass: 129.1797
    Fragment main chain atoms: [26, 23, 32, 14, 5]
    Fragment all atoms: [26, 93, 94, 35, 23, 87, 88, 32, 14, 72, 73, 5, 49, 50, 51]

  • C4H9N1O1
    Fragment probability: 0.50
    Fragment mass: 129.1797
    Fragment main chain atoms: [26, 23, 32, 15, 6]
    Fragment all atoms: [26, 93, 94, 35, 23, 87, 88, 32, 15, 74, 75, 6, 52, 53, 54]

  • C4H9N1O1
    Fragment probability: 0.50
    Fragment mass: 129.1797
    Fragment main chain atoms: [27, 24, 33, 16, 7]
    Fragment all atoms: [27, 95, 96, 36, 24, 89, 90, 33, 16, 76, 77, 7, 55, 56, 57]

  • C4H9N1O1
    Fragment probability: 0.50
    Fragment mass: 129.1797
    Fragment main chain atoms: [27, 24, 33, 17, 8]
    Fragment all atoms: [27, 95, 96, 36, 24, 89, 90, 33, 17, 78, 79, 8, 58, 59, 60]

  • C4H9N1O1
    Fragment probability: 0.50
    Fragment mass: 129.1797
    Fragment main chain atoms: [27, 24, 33, 18, 9]
    Fragment all atoms: [27, 95, 96, 36, 24, 89, 90, 33, 18, 80, 81, 9, 61, 62, 63]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
GMN1N5M
DP85AEN
2613HU8
2RB1
5OMS
PO64O08
3DM3VXJ
3FU7
6HQT
6HQS
3FU8
5OMU
5OY2
6HQR
6HQQ
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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).