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: PLX
File name: alatis_output_compound.sdf

Formula: C42H89N1O8P1
Compound mass: 767.1281999999953
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.98
  • Compound probability: 0.42

List of identified carbohydrate fragments:

  • C5H9N1O4
    Fragment probability: 0.77
    Fragment mass: 211.10940000000002
    Fragment main chain atoms: [37, 49, 52, 50, 39, 40, 38]
    Fragment all atoms: [37, 130, 131, 36, 128, 129, 43, 49, 52, 50, 39, 134, 135, 40, 136, 51, 38, 132, 133, 48]

  • C3H6N1O2
    Fragment probability: 0.71
    Fragment mass: 181.0835
    Fragment main chain atoms: [37, 49, 52, 50, 39]
    Fragment all atoms: [37, 130, 131, 36, 128, 129, 43, 49, 52, 50, 39, 134, 135]

  • C8H15N1O5
    Fragment probability: 0.74
    Fragment mass: 238.15450000000004
    Fragment main chain atoms: [37, 49, 52, 50, 39, 40, 38, 48, 41]
    Fragment all atoms: [37, 130, 131, 36, 128, 129, 43, 49, 52, 50, 39, 134, 135, 40, 136, 51, 38, 132, 133, 48, 41, 137, 34, 124, 125, 32, 120, 121, 44, 139]

  • C8H15N1O5
    Fragment probability: 0.74
    Fragment mass: 238.15449999999998
    Fragment main chain atoms: [37, 49, 52, 50, 39, 40, 51, 42]
    Fragment all atoms: [37, 130, 131, 36, 128, 129, 43, 49, 52, 50, 39, 134, 135, 40, 136, 38, 132, 133, 48, 51, 42, 138, 35, 126, 127, 33, 122, 123, 45, 140]

  • C3H7N1O1
    Fragment probability: 0.50
    Fragment mass: 117.16900000000001
    Fragment main chain atoms: [37, 36, 43, 3]
    Fragment all atoms: [37, 130, 131, 49, 36, 128, 129, 43, 3, 59, 60, 61]

  • C3H7N1O1
    Fragment probability: 0.50
    Fragment mass: 117.16900000000001
    Fragment main chain atoms: [37, 36, 43, 4]
    Fragment all atoms: [37, 130, 131, 49, 36, 128, 129, 43, 4, 62, 63, 64]

  • C3H7N1O1
    Fragment probability: 0.50
    Fragment mass: 117.16900000000001
    Fragment main chain atoms: [37, 36, 43, 5]
    Fragment all atoms: [37, 130, 131, 49, 36, 128, 129, 43, 5, 65, 66, 67]

  • C3H5O3
    Fragment probability: 0.98
    Fragment mass: 89.06979999999999
    Fragment main chain atoms: [38, 40, 39]
    Fragment all atoms: [38, 132, 133, 48, 40, 136, 51, 39, 134, 135, 50]

  • C4H8O2
    Fragment probability: 0.75
    Fragment mass: 86.089
    Fragment main chain atoms: [38, 48, 41]
    Fragment all atoms: [38, 132, 133, 48, 41, 137, 34, 124, 125, 32, 120, 121, 44, 139]

  • C6H11O4
    Fragment probability: 0.79
    Fragment mass: 116.11489999999999
    Fragment main chain atoms: [38, 40, 51, 42]
    Fragment all atoms: [38, 132, 133, 48, 40, 136, 39, 134, 135, 50, 51, 42, 138, 35, 126, 127, 33, 122, 123, 45, 140]

  • C6H12N1O4
    Fragment probability: 0.77
    Fragment mass: 270.21930000000003
    Fragment main chain atoms: [38, 40, 39, 50, 52, 49, 37, 36, 43, 3]
    Fragment all atoms: [38, 132, 133, 48, 40, 136, 51, 39, 134, 135, 50, 52, 49, 37, 130, 131, 36, 128, 129, 43, 3, 59, 60, 61]

  • C6H12N1O4
    Fragment probability: 0.77
    Fragment mass: 270.21930000000003
    Fragment main chain atoms: [38, 40, 39, 50, 52, 49, 37, 36, 43, 4]
    Fragment all atoms: [38, 132, 133, 48, 40, 136, 51, 39, 134, 135, 50, 52, 49, 37, 130, 131, 36, 128, 129, 43, 4, 62, 63, 64]

  • C6H12N1O4
    Fragment probability: 0.77
    Fragment mass: 270.21930000000003
    Fragment main chain atoms: [38, 40, 39, 50, 52, 49, 37, 36, 43, 5]
    Fragment all atoms: [38, 132, 133, 48, 40, 136, 51, 39, 134, 135, 50, 52, 49, 37, 130, 131, 36, 128, 129, 43, 5, 65, 66, 67]

  • C6H11O4
    Fragment probability: 0.79
    Fragment mass: 116.11489999999999
    Fragment main chain atoms: [39, 40, 38, 48, 41]
    Fragment all atoms: [39, 134, 135, 50, 40, 136, 51, 38, 132, 133, 48, 41, 137, 34, 124, 125, 32, 120, 121, 44, 139]

  • C4H9N1O2
    Fragment probability: 0.61
    Fragment mass: 240.19339999999997
    Fragment main chain atoms: [39, 50, 52, 49, 37, 36, 43, 3]
    Fragment all atoms: [39, 134, 135, 50, 52, 49, 37, 130, 131, 36, 128, 129, 43, 3, 59, 60, 61]

  • C4H9N1O2
    Fragment probability: 0.61
    Fragment mass: 240.19339999999997
    Fragment main chain atoms: [39, 50, 52, 49, 37, 36, 43, 4]
    Fragment all atoms: [39, 134, 135, 50, 52, 49, 37, 130, 131, 36, 128, 129, 43, 4, 62, 63, 64]

  • C4H9N1O2
    Fragment probability: 0.61
    Fragment mass: 240.19339999999997
    Fragment main chain atoms: [39, 50, 52, 49, 37, 36, 43, 5]
    Fragment all atoms: [39, 134, 135, 50, 52, 49, 37, 130, 131, 36, 128, 129, 43, 5, 65, 66, 67]

  • C9H17O5
    Fragment probability: 0.75
    Fragment mass: 143.16000000000003
    Fragment main chain atoms: [41, 48, 38, 40, 51, 42]
    Fragment all atoms: [41, 137, 34, 124, 125, 32, 120, 121, 44, 139, 48, 38, 132, 133, 40, 136, 39, 134, 135, 50, 51, 42, 138, 35, 126, 127, 33, 122, 123, 45, 140]

  • C9H18N1O5
    Fragment probability: 0.74
    Fragment mass: 297.2644000000001
    Fragment main chain atoms: [41, 48, 38, 40, 39, 50, 52, 49, 37, 36, 43, 3]
    Fragment all atoms: [41, 137, 34, 124, 125, 32, 120, 121, 44, 139, 48, 38, 132, 133, 40, 136, 51, 39, 134, 135, 50, 52, 49, 37, 130, 131, 36, 128, 129, 43, 3, 59, 60, 61]

  • C9H18N1O5
    Fragment probability: 0.74
    Fragment mass: 297.2644000000001
    Fragment main chain atoms: [41, 48, 38, 40, 39, 50, 52, 49, 37, 36, 43, 4]
    Fragment all atoms: [41, 137, 34, 124, 125, 32, 120, 121, 44, 139, 48, 38, 132, 133, 40, 136, 51, 39, 134, 135, 50, 52, 49, 37, 130, 131, 36, 128, 129, 43, 4, 62, 63, 64]

  • C9H18N1O5
    Fragment probability: 0.74
    Fragment mass: 297.2644000000001
    Fragment main chain atoms: [41, 48, 38, 40, 39, 50, 52, 49, 37, 36, 43, 5]
    Fragment all atoms: [41, 137, 34, 124, 125, 32, 120, 121, 44, 139, 48, 38, 132, 133, 40, 136, 51, 39, 134, 135, 50, 52, 49, 37, 130, 131, 36, 128, 129, 43, 5, 65, 66, 67]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
P423F7D
PLX5GUP
5XTI
5XTE
5XTH
5XTD
5XTC
1SQP
CDN1NEN
2ACZ
1NEK
PFS1TJJ
LPE1TJJ
1L8S
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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).