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

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Process a structure file

Publication files:

Formula: C₁₈H₃₇N₁O₂
Compound mass: 299.49040000000014
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₆H₉N₁O₁
Fragment probability: 0.42
Fragment mass: 85.10419999999999
Fragment main chain atoms: [15, 18, 21]
Fragment all atoms: [15, 50, 14, 49, 13, 47, 48, 18, 54, 17, 53, 16, 51, 52, 19, 21, 58]
C₇H₁₂N₁O₂
Fragment probability: 0.53
Fragment mass: 130.16450000000003
Fragment main chain atoms: [16, 17, 18, 15, 14]
Fragment all atoms: [16, 51, 52, 20, 57, 17, 53, 19, 18, 54, 21, 58, 15, 50, 14, 49, 13, 47, 48, 12, 45, 46]
C₄H₇N₁O₂
Fragment probability: 0.61
Fragment mass: 116.13800000000002
Fragment main chain atoms: [16, 17, 18, 15]
Fragment all atoms: [16, 51, 52, 20, 57, 17, 53, 19, 18, 54, 21, 58, 15, 50]
C₆H₉O₁
Fragment probability: 0.46
Fragment mass: 70.0896
Fragment main chain atoms: [14, 15]
Fragment all atoms: [14, 49, 13, 47, 48, 12, 45, 46, 15, 50, 18, 54, 17, 53, 21, 58]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
SPH	6AKS 1AR8 3VBS 6DIZ 2EUK 1AR6 6ILM 6ACU 2EVL 6IIJ 1POV 3ZFE 2PLV 1AR7 1OOP 5MQU 1ASJ 1AR9 3EPD 2EUM 3J3O 3VBH 1AL2 6ILP 1PVC 4N53 5OSN 3EPC 6ILK 6AD0 1K5M 6ILJ 4C10 1SX6 5C4W 3VBF 6ILN 6DIJ 5C9A 2EVD
2ED	2ZXC
7LQ	5MEL
S1P	5KSI 5KSJ 2YG2 3I9G
8QL	5Y7N

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).