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

Home
Process a structure file

Publication files:

Formula: C₆H₁₂O₂
Compound mass: 116.15780000000007
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₃H₃O₂
Fragment probability: 0.58
Fragment mass: 116.15780000000001
Fragment main chain atoms: [5, 4, 6]
Fragment all atoms: [5, 7, 8, 20, 4, 18, 19, 6]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
IVA	1APV 1NLU 4EJK 3FV3 1YOO 2D64 1QS8 1APT 5LW1 2RMP 1LS5 1W6I 1WKR 3SM1 2QZX 1APW 1SME 5I70 2D5Y 2D63 1KDZ 1GA4 4EJD 1LYB 2ER0 1M43 1APU 3EMY 5N7Q 4ER2 4AUC 1KE1 1XDH 6APR 1IZE 6M9C 6M9F 4Y9W 2H6T 4TVG 1PSO 1UK9 3FNT
SMB	1YA8 1UKA
DTG
BUA	2CZ1 1UK7 3WWC 1P0I 4MZL 4UHF 5VNW 3DLT 5AOB 5GRO 3VPD 1ZRM 3I3F 3UMQ 2J4C 4QSF 1UGP 2HA7 2CZ0
AAE	3VDR 6CJ4 6AS5 2Y7G 3EEW 2FCP 1UJW 3I09 1QCO 1FCP 1YSL 1E3W

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).