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

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Process a structure file

Publication files:

Formula: C₆H₁₀O₄
Compound mass: 146.14080000000004
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₆H₁₀O₄
Fragment probability: 0.75
Fragment mass: 146.1408
Fragment main chain atoms: [4, 3, 6, 5]
Fragment all atoms: [4, 7, 8, 19, 3, 17, 18, 6, 1, 2, 11, 12, 13, 14, 15, 16, 5, 9, 10, 20]
C₃H₃O₂
Fragment probability: 0.58
Fragment mass: 113.1341
Fragment main chain atoms: [4, 3, 6]
Fragment all atoms: [4, 7, 8, 19, 3, 17, 18, 6]
C₆H₉O₂
Fragment probability: 0.54
Fragment mass: 101.12340000000002
Fragment main chain atoms: [5, 6, 1]
Fragment all atoms: [5, 9, 10, 20, 6, 2, 3, 14, 15, 16, 17, 18, 4, 1, 11, 12, 13]
C₂H₁O₂
Fragment probability: 0.93
Fragment mass: 101.12340000000002
Fragment main chain atoms: [5, 6]
Fragment all atoms: [5, 9, 10, 20, 6]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
WOC	4UU8
JO3	4UU7
SIN	3LL6 1RPV 5NMP 3MDP 1ZWG 4FUJ 4ZBQ 1KYC 1HQJ 5ULE 1XG3 1GP6 2RKZ 5UL7 3ZS3 2PC6 2BWN 3GXW 3HZN 1L4X 4MDZ 1ABZ 5BK9 3LOG 4M27 1E5H 4ME4 5GIB 3O1U 4FUD 2FEQ 5K06 5XOI 4O38 5GOZ 1LOP 2FDJ 3HWK 2DJL 5WYI 6F6J 6HJZ 4FTX 2AGE 3SLM 4NE0 5XP6 1PIP 5MZ8 5GWT 4O94 5JYI 2IXP 4M2G 1KQE 1RMH 4Q6R 6I3L 2CN0 4LUH 3RT3 6I3J 2AYD 6IGL 6I3K 5KVU 3T1U 3O1S 4AWR 1F8I 4R5Z 1KOR 3ZHA 3BY9 6G3G 6UOJ 3GC2 6DAZ 3SKI 4FUI 5NCJ 6ALP 5VO3 4NPM 2Q8D 2YFB 4OA4 5ERL 3S7Z 1HG0 3SKZ 6MP9 2BIF 3R5C 3E4O 4FUC 6EXH 3EDN 3CQY 4ZPI 5FY7 4ITZ 6D26 4FUF 2YGX 4WBJ 4ELW 4YNI 5HB8 4MCW 2FES 1UO9 2Z0A 5Y9Y 4OVS 4MX6 3BIF 4M26 5IHD 6HL9 1ZKF 4HA4 5I0G 5HWI 5WAG 6IXE 5TRQ 2CF9 5VEB 5DBY 3O1V 4LH2 6G4B 1TKQ 4K91 2R2J 2CGN 1O6F 5GWS 4NQM 3O1T 1OYT 6EDH 2FDI 6ALR 1QGL 2XGW 5CAE 4FUB 3IST 2CF8 4MTQ 4LIV 2V3H 2V62 6ALQ 1V9T 5U66 2ANK 1VZ5 3AML 4ZSF 6FUT 4EEI 2WBP 2AGG 5EUM 4LUF 2YCA 3SLQ 4EW7 1H6C 2XED 1VZ4 3JU8 1NZQ 1KNP 4FU8 4FU9 4IZ9 4OT2 1O6G 2CSG 6HXI 5O7Y 6F4O 1H2Z 2W8Q 2CNQ 4YO9 3UQC 4XQY 3LUO 3WCX 3T7Y 2A2X 4FUE 4F0V 4F5U 1THS 2V3O 5YW0 4ZBR 5HHJ 4TN7 4GFS 1CZE 5ZGI 1D4D 2FDK 6DWD 5AHS 5GLM 5JDA 2OG7 4XT1 5ZYN 4M5S 2FDG 5GLG 6DB2 4HFV 1O0D 4G7V 6D7M
SUH	4UU7
R35

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).