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

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Process a structure file

Publication files:

Submission ID: DLP
File name: alatis_output_compound.sdf

Formula: C₄₄H₈₀N₁O₈P₁
Compound mass: 782.0784999999959
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

Fragment probability: 0.98
Compound probability: 0.74

List of identified carbohydrate fragments:

C₅H₉N₁O₄
Fragment probability: 0.77
Fragment mass: 210.10150000000002
Fragment main chain atoms: [39, 51, 54, 52, 41, 42, 40]
Fragment all atoms: [39, 128, 129, 38, 126, 127, 45, 51, 54, 52, 41, 132, 133, 42, 134, 53, 40, 130, 131, 50]
C₃H₆N₁O₂
Fragment probability: 0.71
Fragment mass: 180.07559999999998
Fragment main chain atoms: [39, 51, 54, 52, 41]
Fragment all atoms: [39, 128, 129, 38, 126, 127, 45, 51, 54, 52, 41, 132, 133]
C₈H₁₃N₁O₅
Fragment probability: 0.68
Fragment mass: 236.13870000000003
Fragment main chain atoms: [39, 51, 54, 52, 41, 42, 40, 50, 43]
Fragment all atoms: [39, 128, 129, 38, 126, 127, 45, 51, 54, 52, 41, 132, 133, 42, 134, 53, 40, 130, 131, 50, 43, 36, 122, 123, 34, 118, 119, 46]
C₈H₁₃N₁O₅
Fragment probability: 0.68
Fragment mass: 236.13869999999997
Fragment main chain atoms: [39, 51, 54, 52, 41, 42, 53, 44]
Fragment all atoms: [39, 128, 129, 38, 126, 127, 45, 51, 54, 52, 41, 132, 133, 42, 134, 40, 130, 131, 50, 53, 44, 37, 124, 125, 35, 120, 121, 47]
C₃H₇N₁O₁
Fragment probability: 0.50
Fragment mass: 117.16900000000001
Fragment main chain atoms: [39, 38, 45, 3]
Fragment all atoms: [39, 128, 129, 51, 38, 126, 127, 45, 3, 61, 62, 63]
C₃H₇N₁O₁
Fragment probability: 0.50
Fragment mass: 117.16900000000001
Fragment main chain atoms: [39, 38, 45, 4]
Fragment all atoms: [39, 128, 129, 51, 38, 126, 127, 45, 4, 64, 65, 66]
C₃H₇N₁O₁
Fragment probability: 0.50
Fragment mass: 117.16900000000001
Fragment main chain atoms: [39, 38, 45, 5]
Fragment all atoms: [39, 128, 129, 51, 38, 126, 127, 45, 5, 67, 68, 69]
C₃H₅O₃
Fragment probability: 0.98
Fragment mass: 89.06979999999999
Fragment main chain atoms: [40, 42, 41]
Fragment all atoms: [40, 130, 131, 50, 42, 134, 53, 41, 132, 133, 52]
C₄H₆O₂
Fragment probability: 0.62
Fragment mass: 85.08109999999999
Fragment main chain atoms: [40, 50, 43]
Fragment all atoms: [40, 130, 131, 50, 43, 36, 122, 123, 34, 118, 119, 46]
C₆H₉O₄
Fragment probability: 0.71
Fragment mass: 115.10699999999999
Fragment main chain atoms: [40, 42, 53, 44]
Fragment all atoms: [40, 130, 131, 50, 42, 134, 41, 132, 133, 52, 53, 44, 37, 124, 125, 35, 120, 121, 47]
C₆H₁₂N₁O₄
Fragment probability: 0.77
Fragment mass: 269.2114
Fragment main chain atoms: [40, 42, 41, 52, 54, 51, 39, 38, 45, 3]
Fragment all atoms: [40, 130, 131, 50, 42, 134, 53, 41, 132, 133, 52, 54, 51, 39, 128, 129, 38, 126, 127, 45, 3, 61, 62, 63]
C₆H₁₂N₁O₄
Fragment probability: 0.77
Fragment mass: 269.2114
Fragment main chain atoms: [40, 42, 41, 52, 54, 51, 39, 38, 45, 4]
Fragment all atoms: [40, 130, 131, 50, 42, 134, 53, 41, 132, 133, 52, 54, 51, 39, 128, 129, 38, 126, 127, 45, 4, 64, 65, 66]
C₆H₁₂N₁O₄
Fragment probability: 0.77
Fragment mass: 269.2114
Fragment main chain atoms: [40, 42, 41, 52, 54, 51, 39, 38, 45, 5]
Fragment all atoms: [40, 130, 131, 50, 42, 134, 53, 41, 132, 133, 52, 54, 51, 39, 128, 129, 38, 126, 127, 45, 5, 67, 68, 69]
C₆H₉O₄
Fragment probability: 0.71
Fragment mass: 115.10699999999999
Fragment main chain atoms: [41, 42, 40, 50, 43]
Fragment all atoms: [41, 132, 133, 52, 42, 134, 53, 40, 130, 131, 50, 43, 36, 122, 123, 34, 118, 119, 46]
C₄H₉N₁O₂
Fragment probability: 0.61
Fragment mass: 239.18549999999996
Fragment main chain atoms: [41, 52, 54, 51, 39, 38, 45, 3]
Fragment all atoms: [41, 132, 133, 52, 54, 51, 39, 128, 129, 38, 126, 127, 45, 3, 61, 62, 63]
C₄H₉N₁O₂
Fragment probability: 0.61
Fragment mass: 239.18549999999996
Fragment main chain atoms: [41, 52, 54, 51, 39, 38, 45, 4]
Fragment all atoms: [41, 132, 133, 52, 54, 51, 39, 128, 129, 38, 126, 127, 45, 4, 64, 65, 66]
C₄H₉N₁O₂
Fragment probability: 0.61
Fragment mass: 239.18549999999996
Fragment main chain atoms: [41, 52, 54, 51, 39, 38, 45, 5]
Fragment all atoms: [41, 132, 133, 52, 54, 51, 39, 128, 129, 38, 126, 127, 45, 5, 67, 68, 69]
C₉H₁₃O₅
Fragment probability: 0.64
Fragment mass: 141.1442
Fragment main chain atoms: [43, 50, 40, 42, 53, 44]
Fragment all atoms: [43, 36, 122, 123, 34, 118, 119, 46, 50, 40, 130, 131, 42, 134, 41, 132, 133, 52, 53, 44, 37, 124, 125, 35, 120, 121, 47]
C₉H₁₆N₁O₅
Fragment probability: 0.68
Fragment mass: 295.2486000000001
Fragment main chain atoms: [43, 50, 40, 42, 41, 52, 54, 51, 39, 38, 45, 3]
Fragment all atoms: [43, 36, 122, 123, 34, 118, 119, 46, 50, 40, 130, 131, 42, 134, 53, 41, 132, 133, 52, 54, 51, 39, 128, 129, 38, 126, 127, 45, 3, 61, 62, 63]
C₉H₁₆N₁O₅
Fragment probability: 0.68
Fragment mass: 295.2486000000001
Fragment main chain atoms: [43, 50, 40, 42, 41, 52, 54, 51, 39, 38, 45, 4]
Fragment all atoms: [43, 36, 122, 123, 34, 118, 119, 46, 50, 40, 130, 131, 42, 134, 53, 41, 132, 133, 52, 54, 51, 39, 128, 129, 38, 126, 127, 45, 4, 64, 65, 66]
C₉H₁₆N₁O₅
Fragment probability: 0.68
Fragment mass: 295.2486000000001
Fragment main chain atoms: [43, 50, 40, 42, 41, 52, 54, 51, 39, 38, 45, 5]
Fragment all atoms: [43, 36, 122, 123, 34, 118, 119, 46, 50, 40, 130, 131, 42, 134, 53, 41, 132, 133, 52, 54, 51, 39, 128, 129, 38, 126, 127, 45, 5, 67, 68, 69]
C₆H₉
Fragment probability: 0.38
Fragment mass: 54.090199999999996
Fragment main chain atoms: [14, 16]
Fragment all atoms: [14, 86, 12, 82, 83, 10, 78, 79, 16, 88, 18, 90, 91, 20, 94]
C₆H₉
Fragment probability: 0.38
Fragment mass: 54.090199999999996
Fragment main chain atoms: [15, 17]
Fragment all atoms: [15, 87, 13, 84, 85, 11, 80, 81, 17, 89, 19, 92, 93, 21, 95]
C₆H₉
Fragment probability: 0.38
Fragment mass: 54.090199999999996
Fragment main chain atoms: [20, 22]
Fragment all atoms: [20, 94, 18, 90, 91, 16, 88, 22, 96, 24, 98, 99, 26, 102, 103]
C₆H₉
Fragment probability: 0.38
Fragment mass: 54.090199999999996
Fragment main chain atoms: [21, 23]
Fragment all atoms: [21, 95, 19, 92, 93, 17, 89, 23, 97, 25, 100, 101, 27, 104, 105]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
CPL	2W6D 1LN3 6P2R 6P25 6EZN 6PW4 6RFR 5EIK 6RFQ
DLP	1LN2 4EWS 1LN1
PSC	5X1F 3ASO 5WAU 3ABK 6NKN 6J8M 5ZCP 5B1A 5ZCO 5B3S 3AG1 3ASN 3WG7 6NMP 5Z84 6NMF 5W97 5IY5 1V55 2EIJ 5XDX 5Z86 2EIN 2EIL 2DYR 2EIK 5ZCQ 3X2Q 3ABM 5B1B 2EIM 2DYS 5X19 5X1B 1V54 3ABL 3AG4 3AG2 3AG3 5XDQ 5Z85 2ZXW
L9R	3L9R 3M7O
PCW	2MSE 6CCH 2MSC 6CCX 5XAA 2MSD 6CC9 5XA7 5XA8 2OBD 5XA9 6RLD 5XAB 6PW4 6JXJ 4UU1 6PW5 6HEF 4F2A 6JXI 5UPH 4NAB 5NCQ 5D3I 3DDL 5YLU 1T27 6JXH 2A1L 5YLV

Citation:

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

Disclaimer:

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.

Contact:

For any question or concern please contact Hesam Dashti (hdashti@bwh.harvard.edu).

Submission ID: DLP File name: alatis_output_compound.sdf

Citation:

Disclaimer:

Contact:

Submission ID: DLP
File name: alatis_output_compound.sdf