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

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Process a structure file

Publication files:

Formula: C₂₃H₂₂N₂O₆
Compound mass: 422.4296999999999
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₄H₄N₁O₂
Fragment probability: 0.44
Fragment mass: 99.0878
Fragment main chain atoms: [8, 7, 17, 13]
Fragment all atoms: [8, 39, 26, 7, 38, 17, 25, 13, 45, 46, 31]
C₂H₂O₁
Fragment probability: 0.50
Fragment mass: 69.06190000000001
Fragment main chain atoms: [8, 7]
Fragment all atoms: [8, 39, 26, 7, 38]
C₃H₂O₁
Fragment probability: 0.33
Fragment mass: 84.07319999999999
Fragment main chain atoms: [8, 7, 17]
Fragment all atoms: [8, 39, 26, 7, 38, 17]
C₂H₂O₁
Fragment probability: 0.50
Fragment mass: 55.0552
Fragment main chain atoms: [13, 17]
Fragment all atoms: [13, 45, 46, 31, 17]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
NBQ	1SII
MBQ	1SIH
P3Q	3KN4
P2Q	3KII
TYQ	5ZPA 5ZPO 5ZPG 4EV2 5ZP9 5ZP5 5ZPS 5ZPR 5ZPQ 3X3Z 5ZPF 5ZOX 4EV5 5ZP0 5ZP3 5ZPB 5ZOU 5ZOZ 5ZPI 1D6U 5ZP6 3X3X 5ZPT 5ZP7 1D6Y 5ZP1 5ZPD 5ZPC 5ZOY 5ZPP 5ZP4 5ZP2 3X3Y 5ZPN 5ZPE 5ZOW 5ZPH 5ZP8

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).