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

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Process a structure file

Publication files:

Formula: C₁₀H₁₁N₄O₆P₁
Compound mass: 314.19090000000006
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₇N₁O₄
Fragment probability: 1.00
Fragment mass: 145.1131
Fragment main chain atoms: [7, 8, 6, 19, 10]
Fragment all atoms: [7, 28, 15, 31, 8, 29, 20, 6, 27, 2, 23, 24, 18, 19, 10, 30, 14]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
6SX	5KHI
PR5
P5P	2DD1 5AJ3 2DD3 4V19 1XV0 1MV6 2DD2 5AJ4 5APN 4G6P 5APO 1MV1 2B3J 1MV2 4G6S 1RBN
CMP	5C6C 4CYD 1XFW 2K0G 2PW3 2GZW 6H4G 2CGP 4A2U 6CJU 2ZMF 1RUO 5AHW 1HW5 3U0Z 4D7T 3N4M 6B6H 3KCC 1I5Z 1Z5U 6GYO 6HQ5 6EZU 3I54 6GQU 1J59 3PNA 5KBF 5JRH 1CX4 1ZRF 3R6S 3OCP 4AVC 5O3Q 1CGP 3MZH 6GPR 1RUN 3RPQ 4I0B 1YKD 4CLP 3OF1 1ZRD 4FT8 4MGI 6MMQ 1SK6 4EV0 1LB2 5J3U 4HBN 3H3U 4I02 3ROU 3RYP 5K8S 1I6X 4HZF 1O3T 3RDI 1NHK 6UQG 3BPZ 2PTM 6HQ4 1O3Q 4I01 1O3S 3U10 6UQF 6DT4 1ZRC 1Q5O 3SHR 3CLP 3OGJ 5BTX 4MX3 2OUR 3IYD 3U11 1O3R 5W10 5U6P 5CIZ 4QX5 4I0A 3RYR 1Q43 4CLT 4AVB 1VP6 1RGS 6GPO 4I09 2OZ6 2OUY 3ETQ 1LPC 3OTF 3QOP 1ZRE 1G6N 6HQ3 3N10 5KJX 5KJY 4MGK 3GYD
6SZ	5KHK

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).