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

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Process a structure file

Publication files:

Formula: C₁₂H₁₈N₅O₉P₁
Compound mass: 407.2725
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: [8, 7, 5, 26, 11]
Fragment all atoms: [8, 37, 20, 43, 7, 36, 19, 42, 5, 35, 2, 31, 32, 25, 26, 11, 38, 17]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
B8K	6MTD 6MTC 6MTE 6MTB 6EK0
BGH	6MTE 6MTC 6EK0 6MTB 6MTD
E7G	6EK0 6MTB 6MTC 6MTE 6MTD
P7G	6MTE 6EK0 6MTB 6MTD 6MTC
7MG	3J9Y 6N9F 4DV1 2Y10 5CZP 3J10 4RBB 6BOK 4Y4O 4DR4 5WDT 4WQF 5J4C 5WE4 2ROK 4LF4 4W2G 4WQR 6B4V 6UO1 6Q98 3J0U 6OF1 3J36 4W2I 1EVV 5WE6 4V6V 5IB7 5J88 6FKR 4RB7 6CAE 5VP2 6QNR 6N9E 2WRN 4W2F 2OW8 4JI4 4WPO 4JI1 5JU8 5AFI 3J5D 4Z3Q 4WQU 5IBB 6ND5 6BOH 6CFL 2Y0U 4Z3S 1C2W 5J30 4DR2 6QNQ 4V6N 4WR6 5DFE 5J8B 4LF8 1TN1 5WNR 6GSJ 5DOY 4LFA 1JGP 3IZV 1VY5 5IB8 5WIS 5WIT 1EHZ 1TTT 4WRO 5T5H 5WFS 4JI3 6GSM 5J8A 3IZU 3JAQ 4TNA 4QCM 1MJ1 3J0X 3D45 1FCW 4WSD 6SGC 4LF9 4V6R 6AZ1 4QCQ 4WZO 4DV4 4DR7 4RBH 6ND6 6O97 1JGQ 4LF7 4WT1 6Q9A 4V5G 2QNH 6CFK 3J0Z 3J59 4V6O 4V6K 3J0W 3J53 4V77 4X66 6TNA 4V74 4V6Q 1OB5 3J12 2Y14 5JTE 4V5L 6MTC 6GSL 5L3P 5WNP 486D 6EK0 4DR1 4V6Z 3J0T 5M1J 6CFJ 5EL4 5F8K 3J11 4RB9 1ML5 3J4V 5WF0 6FYX 2Y18 3J13 4V4J 4RBJ 4V79 6MTB 4Y4P 4V7H 5J4D 6HRM 4QJT 3J0V 1H2U 4V6P 5WFK 5FDU 4V5R 4V4I 4V6S 4V42 3J37 5J3C 4TRA 4JI2 1H2T 6MTD 4V5P 4Z3R 4DR6 6FYY 2Y0W 4V5Q 4V71 5J4B 5MDZ 4V68 1GIX 4X62 1SZ1 3J14 3IZW 5WNT 1VY4 4V76 4DR5 6MTE 1FIR 4JI7 1TRA 2XQD 5KCS 4JI6 5WNU 6ORL 4DV5 1YFG 4W2E 4QCO 4V5S 3IZT 4DV0 3FIC 5MDW 3DEG 4V73 4V6L 4DUZ 3J0Y 4RB5 4DV3 1JGO 4DR3 5ZLU 5WNV 2Y16 5NP6 3J5J 4CXG 3J5B 4V70 5UQ8 4X64 3J4Y 5MDY 4DV7 6Q97 4X65 2Y0Y 4V6Y 5IQR 4V7A 4V78 5UQ7 1OB2 4V75 4DUY 4LF6 4LFC 3JYV 3J57 3BBV 4JI0 5DOX 4QCS 4JI5 4V72 4DV6 3J4Z 3J55 4LF5 3J4W 4LFB 5WNS 4JI8 5WNQ 2Z9Q 1TN2 2Y12 3J5F 4DV2 5MDV 2WRQ 4CXH 4KVB 3J5H

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).