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

Home
Process a structure file

Publication files:

Formula: C₂₁H₂₁N₃O₉
Compound mass: 459.4052999999999
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₂H₆N₁
Fragment probability: 0.20
Fragment mass: 71.1008
Fragment main chain atoms: [1, 23, 2]
Fragment all atoms: [1, 34, 35, 36, 23, 2, 37, 38, 39]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
XTC	4AUX
MIY	4A99 2XPV 3V3N 4DX5 4U8V 6RBM 2DRD 6QJX 3AOD 2WQ5 4U8Y 4AC0 5ENT 4U95
DXT	6RBL 5OM2 6RGX 2O7O 2XRL 6RCR 5OM3
TAC	1I97 2HDN 2VKE 5J5B 5J7L 3Q5P 2HCJ 2TRT 6FPM 4B3A 4V9A 6FPL 1HNW 4G5K 4G5M 2UXO
ATC	1ORK

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).