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

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Process a structure file

Publication files:

Formula: C₄H₁₁O₄P₁
Compound mass: 154.10110000000006
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₄H₁₀O₂
Fragment probability: 0.62
Fragment mass: 154.1011
Fragment main chain atoms: [3, 7, 9, 8, 4]
Fragment all atoms: [3, 16, 17, 1, 10, 11, 12, 7, 9, 8, 4, 18, 19, 2, 13, 14, 15]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
DPF	5IVK 4UBL 4UBI 4W1R 4FNM 4W1S 4UBM 4UBK 2R1M 2R1K 3UR5 4UBO 4UBN 5CH5 5IVI 3CAK 4W1P 4UBJ 3URB 4QWM 4W1Q
DEP	1XLW 1GCD 4P85 2O7V 3DD5 3D5E 3A70 5HFA 5HF9 5ADO 3AIL 5HF8 1DQY 1ESE 5HF5 2XLC 3E1G 3DOI 3DT6 4TGL 2XMD 4GXN 2CUT
TEN	1EYW
DFP	2TGD 3F9C 1CI9 2GZS 3TT7 1TKR 3TXT 3VTA 3MH5 1DUI 1XZK 4V08 4H1D 1AT3 1DFP 1RS0 1SUE 1P8V 3MH6
EFS	2WSL 1XLV 1P6B 3CAK 5HF8 5HF6

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).