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: COH
File name: alatis_output_compound.sdf

Formula: C34Co1H32N4O4
Compound mass: 619.5741999999982
Compound with ALATIS labels (download):

Download outputs in JSON format here.


Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.38
  • Compound probability: 0.09


List of identified carbohydrate fragments:

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 39.0558
    Fragment main chain atoms: [1, 7]
    Fragment all atoms: [1, 43, 44, 7, 59]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 39.0558
    Fragment main chain atoms: [2, 8]
    Fragment all atoms: [2, 45, 46, 8, 60]



Most similar ligands:

Ligand Expo IDPDB protein complex ID
COH3QH0
5JVZ
3OLU
5IKQ
1YOG
5KIR
1COH
4RUT
2ZDP
3HS5
5JW1
1DIY
5JVY
3OLT
3HS6
3KRK
3MDL
1IGZ
5FDQ
5IKV
3HS7
2O5S
4E1G
3QZP
1FE2
1U67
5IKR
3TZI
5F1A
4N73
5F19
1LFM
5IKT
1YOI
2O5T
1IGX
1YOH
DEU1PYZ
1VL3
J1S3WFT
5AZR
3WFU
5AZQ
J1R5AZR
3WFT
3WFU
5AZQ
PP92HRE
2QD1
5DUO
6G71
5E9Z
4KLA
2QD5
1Z53
1HRS
4UC1
2Y4E

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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).