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

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Process a structure file

Publication files:

Formula: C₁₆H₁₉N₃O₄S₁
Compound mass: 349.404
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
CH6	5H89 4ZIN 4ZIO 5H88 4KF4 3NED 1XA9 6IR2 3NF0 4OHS 1XQM 3NEZ 2QLG 5H87 6IR1 4KF5 2H5Q 5FHV
VYA	5OQA 5OQE 5OOZ 5OQ9
NRQ	4NWS 3NT3 3E5W 3U8C 2V4E 2A56 1ZGQ 3BXC 2QLH 3RWA 4OQW 3T6H 3PJB 3NED 5BQL 3LF3 3RWT 3BXB 4PPJ 3U0M 3CFH 5JVA 3NT9 2A54 3E5V 5UKG 3SVS 3SVR 3SVO 3M22 3BX9 3SVN 3E5T 3SVU 4OHS 3PJ7 3NEZ 3CFF 3CFA 3PJ5 3U8A 5YT1 3U0N 3H1O 4EDS 4KGE 3BXA 3PIB 4H3L 4OJ0 4I2Y 2A53 3H1R 5LK4 2A50 3KCT 1UIS 4EDO 2A52 3U0L 4H3M 3IP2 4H3N 4KGF 2QLG 4KPI 2QLI 3KCS
CRO	4J8A 5DPJ 5MA9 5MSE 2RH7 2H5R 5DPH 3SG6 4XVP 4W7R 2QLE 4KA9 4LW5 4W6P 1YFP 1HUY 3GJ2 4IK8 4W6A 4W6H 4KAG 1JC0 6MB2 5MAD 6URU 6OFK 4W6F 2AWL 3SG7 4W6U 2H9W 5JZK 4XOV 5DPI 5LEL 3ED8 4PA0 3U8P 4N3D 4W72 4LQT 3OGO 1Q4C 4W74 4W76 5EHU 4W6M 5BTT 5NI3 4OGS 4XGY 3GJ1 5AQB 6OFN 5BT0 2OKW 4W7A 4P7H 4L13 6KL1 6KL0 4W7X 1B9C 4KW8 3WLC 6KKZ 4PFE 5MA4 4W73 2B3Q 2QU1 4W7D 2QZ0 4IK3 4KEX 3EK4 4KF5 4HE4 3EVV 5DY6 4LQU 4L12 4XOW 5N9O 2H5P 4W7C 4W6N 4W6B 6DQ0 5MA3 5DPG 6MZ3 1RMO 2HRS 3WLD 5MA8 4W6D 4W6S 6DQ1 2O2B 2H6V 5NHN 1Q4A 4W6C 3CD1 4W6K 4W6G 4W6O 1Q4D 3EVR 1EMA 2H5O 3EKJ 4W6L 3EK8 1JBZ 3SG4 3EK7 4W6J 5F9G 6IR6 4XBI 3SG3 2AWK 3EVP 1JBY 1Q4B 2Q6P 2OKY 6JGI 6FWW 3CD9 5MAK 5LEM 4W7E 1RMM 5MA5 2B3P 1JC1 3UG0 1Q73 5MFC 1RMP 4KW9 6EFR 4W69 4XL5 4ZF3 2HJO 1EMG 1EMB 3SG2 2O29 1QYF 1C4F 2O24 2Y0G 4IK4 6DGV 4IK5 5JZL 4KW4 4W6I 4W7F 4EUL 3EKH 6IR7 3CB9 4IK9 1Q4E 6NHV 3UFZ 4IK1 3CBE 4L1I 5MA6 3SG5 2AWM 3EVU 2HQZ 4W6T 5WTS
CR7	2A46 2A48 2A47

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).