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

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Process a structure file

Publication files:

Formula: C₂₁H₂₉N₆O₁₂P₁
Compound mass: 588.4605999999984
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₈N₁O₄
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [15, 14, 12, 39, 18]
Fragment all atoms: [15, 63, 29, 67, 14, 62, 28, 66, 12, 61, 7, 57, 58, 38, 39, 18, 64, 26]
C₄H₆N₁O₂
Fragment probability: 0.56
Fragment mass: 71.07770000000001
Fragment main chain atoms: [19, 36, 3]
Fragment all atoms: [19, 10, 60, 5, 53, 54, 24, 31, 36, 3, 47, 48, 49]
C₆H₈N₁O₄
Fragment probability: 0.62
Fragment mass: 145.1131
Fragment main chain atoms: [19, 10, 24, 21, 37, 4]
Fragment all atoms: [19, 31, 36, 10, 60, 5, 53, 54, 6, 55, 56, 24, 21, 32, 37, 4, 50, 51, 52]
C₇H₁₁N₁O₄
Fragment probability: 0.63
Fragment mass: 160.1475
Fragment main chain atoms: [3, 36, 19, 10, 24, 21, 37, 4]
Fragment all atoms: [3, 47, 48, 49, 36, 19, 31, 10, 60, 5, 53, 54, 6, 55, 56, 24, 21, 32, 37, 4, 50, 51, 52]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
YG	1JGO 4TRA 4V42 3FIC 1FCW 4V5G 3DEG 1TN2 1OB5 1TN1 1SZ1 1MJ1 4TNA 1JGP 1JGQ 6TNA 1TRA 2WRQ 4V68 1I9V 2WRN 1EVV 1GIX 1OB2 5L3P 1ML5
YYG	3JYV 486D 4V7H 2B9O 2Z9Q 1EHZ 1TTT 2B9M 4V4R 5M1J 4V4S 4V4T 2B64
6JR	5JD7
G7M	6OSQ 5LZA 1EFW 6N1D 5LMU 5JC9 5E7K 5ME1 5LMR 6OUO 5LZD 5J7L 1XMM 5J91 6ORE 5IT8 5LZF 5W4K 5J5B 6Q9A 5U4J 5LMS 1C0A 5E81 5EL5 5V8I 5LZB 5FDV 5EL6 6OST 6NDK 4ZER 6CAO 5MDV 6I7V 5NO4 5LMV 6U48 6C4I 5LZE 4YBB 5MDW 6CZR 5MDZ 6Q98 6CAP 5EL7 6C4H 6OSK 6OT3 5NO2 5IQR 5LMT 6HRM 6Q97 5LZC 6CAS 1N1H 1QF6 5KCS 6CAR 5BR8 6ORL 5NO3 5ME0 6CAQ 5LMQ 5KCR 5MDY
XMP	3BVJ 2YWC 2CU0 3BPW 6MXB 4X3Z 1LOL 1P4R 4ZQM 6MXG 2VXO 1M9N 5UPX 3TSD 1PL0 1PKX 1QK5 1MEI 4QQ3 2CZF 3UOW 1MEW

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).