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

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Process a structure file

Publication files:

Formula: C₆H₁₂N₁O₅P₁
Compound mass: 209.1365000000001
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₃H₄N₁O₁
Fragment probability: 0.43
Fragment mass: 99.0878
Fragment main chain atoms: [2, 7, 6, 4]
Fragment all atoms: [2, 17, 18, 19, 7, 6, 8, 4, 23]
C₅H₇N₁O₂
Fragment probability: 0.50
Fragment mass: 98.12280000000001
Fragment main chain atoms: [2, 7, 6, 4, 5]
Fragment all atoms: [2, 17, 18, 19, 7, 6, 8, 4, 23, 5, 1, 14, 15, 16, 12]
C₂H₃N₁O₁
Fragment probability: 0.50
Fragment mass: 55.0783
Fragment main chain atoms: [2, 7, 6]
Fragment all atoms: [2, 17, 18, 19, 7, 6, 8]
C₃H₆O₂
Fragment probability: 0.83
Fragment mass: 151.0774
Fragment main chain atoms: [3, 11, 13, 12, 5]
Fragment all atoms: [3, 20, 21, 22, 11, 13, 12, 5, 1, 14, 15, 16]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
MVH	4TUN
KPR	5LNT
1AE	2OEM
PEP	4EGR 1OAB 4HSN 2A2I 4WPU 2A21 1FWT 5JVL 1OF8 2NX1 1LRO 2NXH 2NX3 5D05 2QZY 1RZM 4I7E 1HFB 1JCY 1N8F 5D03 4I4I 1VBH 3E0I 5HUC 2ONE 1T96 4Z17 3UJE 6NN4 4HSO 1FWW 3NV8 1P48 2NXI 1FWN 4GNL 1FWS 6BMC 2R46 5CZS 1QR7 3UJR 1KFL 1ZHA 5DCB 2O0E 5D09 1LRQ 2XZ7 4Z1D 2AL2 1FXQ 2EF9 2NWS 2B7O 6BWH 3UCD 2XH0 5CZ0 4OWG 1NHX 5D02 1ZCO 4C1K 6BFZ 2NXG 5JVJ 3TFC 2NWR 1G7U 3UJF 5UXN 4WPT 1VS1 3FYP 1OFA 2XGZ 5JVN 4UCG 1XUZ 1Q3N 2OX3 4GMW 2GMV 4HYV 5BOE 4GNP 2AL1 3UND 1ONE 5HUE 1T8X 5J04 1KHF 3QPW 5UXM 2PTY 2DWO 3FYO 5UXO
PGC

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).