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

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Process a structure file

Publication files:

Formula: C₅H₉N₁O₂
Compound mass: 115.13010000000004
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₄H₅N₁O₂
Fragment probability: 0.50
Fragment mass: 100.09570000000002
Fragment main chain atoms: [5, 4, 3, 1]
Fragment all atoms: [5, 7, 8, 17, 4, 6, 3, 15, 1, 9, 10, 11]
C₅H₈N₁O₂
Fragment probability: 0.55
Fragment mass: 100.09570000000002
Fragment main chain atoms: [5, 4, 6, 2]
Fragment all atoms: [5, 7, 8, 17, 4, 3, 15, 1, 9, 10, 11, 6, 2, 12, 13, 14]
C₂H₁O₂
Fragment probability: 0.93
Fragment mass: 70.04670000000002
Fragment main chain atoms: [5, 4]
Fragment all atoms: [5, 7, 8, 17, 4]
C₂H₄
Fragment probability: 0.50
Fragment mass: 55.0783
Fragment main chain atoms: [1, 3]
Fragment all atoms: [1, 9, 10, 11, 3, 15]
C₃H₄
Fragment probability: 0.33
Fragment mass: 85.08109999999999
Fragment main chain atoms: [1, 3, 4]
Fragment all atoms: [1, 9, 10, 11, 3, 15, 4]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
MDH	3EGH 1EVC 1AY3 1EVD 3E7A 2BCD
DAM	1EVA 2NYL 1FJM 2NYM 3FGA 2NPP 6OBU 1EVB 6DNO 5HSV 6OBQ 3AH8 2IE3 6OBR 3DW8 5JPF 2IAE 1LCM
DBU	1W9N 2KTO 6QYW 2JQ7 2MC0 1QR3 2L2X 2L2Y 2L2Z 5Z5Q 2L2W 2KTN 5Z5R 1WCO 3CF5 5D8H 2MH5 6MXF 2JE4 4JNA 4GVU 4HP2 1E9W 1OLN 2ZJP
DYA	5A8R 5G0R 6NSU 5A0Y
2KZ	4PB4

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).