Cheminformatics Tool for Probabilistic Identification of Carbohydrates
(CTPIC)
v 1.1 (Spring 2020)

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Process a structure file

Publication files:

Formula: C₁₆H₃₃O₂₀P₃
Compound mass: 638.341299999998
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₆H₁₀O₆
Fragment probability: 1.00
Fragment mass: 178.13960000000006
Fragment main chain atoms: [11, 9, 7, 33, 15, 13, 19, 58, 66, 17, 56, 64, 21, 62, 68]
Fragment all atoms: [11, 9, 7, 54, 5, 50, 51, 31, 33, 15, 13, 60, 35, 19, 58, 66, 17, 56, 64, 21, 62, 68]
C₆H₁₀O₆
Fragment probability: 1.00
Fragment mass: 178.13960000000006
Fragment main chain atoms: [34, 16, 14, 12, 10, 8, 22, 63, 69, 20, 59, 67, 18, 57, 65]
Fragment all atoms: [34, 16, 14, 61, 36, 12, 10, 8, 55, 6, 52, 53, 32, 22, 63, 69, 20, 59, 67, 18, 57, 65]
C₂H₄O₂
Fragment probability: 1.00
Fragment mass: 182.0683
Fragment main chain atoms: [5, 31, 37, 32, 6]
Fragment all atoms: [5, 50, 51, 31, 37, 32, 6, 52, 53]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
POQ	2ABM
H6Q	6I7W
H6Z	6I7W
M6P	3C0O 1SZ0 4R73 1M6P 6NPX 2RL9 4ZEV 6NP8 4RZC 2GC3 1SYO 1PCM
BG6	2BHL 5OKG 5OLX 1E7Y 2POC 3BXG 4DDE 6D24 5AQ1 5HG1 2NZT 3ZI4 2WF8 4F66 5HJ5 2PUW 1E77 2NZU 2CIR 3HM8 5OKE 5UKW 5OKS 4EM5 4ZFM 5OKR 4FPA 6I03 5OK2 2Q8M 4ZEP 2WF9 2WF5 2WF6

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

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.

For any question or concern please contact Hesam Dashti (hdashti@bwh.harvard.edu).