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

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Process a structure file

Publication files:

Formula: C₆H₁₂O₅
Compound mass: 164.15600000000006
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₆H₁₂O₅
Fragment probability: 0.92
Fragment mass: 164.15600000000003
Fragment main chain atoms: [2, 4, 6, 5, 3, 1]
Fragment all atoms: [2, 15, 7, 4, 17, 9, 21, 6, 19, 11, 23, 5, 18, 10, 22, 3, 16, 8, 20, 1, 12, 13, 14]
C₃H₅O₃
Fragment probability: 0.98
Fragment mass: 102.08840000000001
Fragment main chain atoms: [2, 4, 6]
Fragment all atoms: [2, 15, 7, 4, 17, 9, 21, 6, 19, 11, 23]
C₂H₅O₁
Fragment probability: 0.62
Fragment mass: 58.0789
Fragment main chain atoms: [1, 3]
Fragment all atoms: [1, 12, 13, 14, 3, 16, 8, 20]
C₃H₇O₂
Fragment probability: 0.75
Fragment mass: 88.1048
Fragment main chain atoms: [1, 3, 5]
Fragment all atoms: [1, 12, 13, 14, 3, 16, 8, 20, 5, 18, 10, 22]
C₆H₁₂O₄
Fragment probability: 0.83
Fragment mass: 118.13070000000002
Fragment main chain atoms: [1, 3, 5, 6]
Fragment all atoms: [1, 12, 13, 14, 3, 16, 8, 20, 5, 18, 10, 22, 6, 19, 4, 17, 2, 15, 9, 21, 11, 23]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
RNS	3M0H 1X8D 3M0V 4GJI 3M0Y 3ITT 2I56 1DE6
AOS	3M0M 4GJJ 3PH4 2I57
GLO	4M56 1EZ9 3ZMR 3KBN 1XYM 3FXP 6QND 4QQ7 1XYB 1FBO 1AC0 3WKI 4IW2 3KCO 2ZYD 1FQD 1FQC
3BU	3WW4
DNO	2WKU 2WL5 3BDK

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).