Logo Cheminformatics Tool for Probabilistic Identification of Carbohydrates
(CTPIC)
v 1.1 (Spring 2020)
Home
Process a structure file
Publication files:

Submission ID: 2U4
File name: alatis_output_compound.sdf

Formula: C25H24N6O14S1
Compound mass: 664.5538999999987
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.93
  • Compound probability: 0.67

List of identified carbohydrate fragments:

  • C3H4N1O2
    Fragment probability: 0.57
    Fragment mass: 101.0838
    Fragment main chain atoms: [6, 9, 7]
    Fragment all atoms: [6, 57, 32, 9, 61, 27, 7, 58, 59, 44]

  • C7H8N2O4
    Fragment probability: 0.50
    Fragment mass: 172.13840000000002
    Fragment main chain atoms: [6, 9, 7, 44, 29, 12, 21]
    Fragment all atoms: [6, 57, 32, 9, 61, 27, 7, 58, 59, 44, 29, 12, 5, 55, 56, 14, 62, 21, 38, 39, 68]

  • C8H9N3O6
    Fragment probability: 0.55
    Fragment mass: 244.18110000000007
    Fragment main chain atoms: [6, 9, 7, 44, 29, 12, 5, 14, 22]
    Fragment all atoms: [6, 57, 32, 9, 61, 27, 7, 58, 59, 44, 29, 12, 21, 38, 39, 68, 5, 55, 56, 14, 62, 31, 22, 40, 41, 69]

  • C11H12N3O6
    Fragment probability: 0.48
    Fragment mass: 284.22499999999997
    Fragment main chain atoms: [6, 9, 27, 18, 17, 30, 45, 25, 23]
    Fragment all atoms: [6, 57, 32, 9, 61, 7, 58, 59, 44, 27, 18, 35, 17, 13, 8, 60, 28, 30, 45, 25, 1, 2, 47, 48, 49, 50, 51, 52, 23, 42, 43, 70]

  • C4H4N2O2
    Fragment probability: 0.40
    Fragment mass: 172.13840000000002
    Fragment main chain atoms: [6, 9, 7, 44, 29, 12]
    Fragment all atoms: [6, 57, 32, 9, 61, 27, 7, 58, 59, 44, 29, 12]

  • C5H4N1O3
    Fragment probability: 0.45
    Fragment mass: 167.12199999999999
    Fragment main chain atoms: [6, 9, 27, 18, 17]
    Fragment all atoms: [6, 57, 32, 9, 61, 7, 58, 59, 44, 27, 18, 35, 17]

  • C4H4N1O3
    Fragment probability: 0.56
    Fragment mass: 139.1119
    Fragment main chain atoms: [6, 9, 27, 18]
    Fragment all atoms: [6, 57, 32, 9, 61, 7, 58, 59, 44, 27, 18, 35]

  • C7H8N2O3
    Fragment probability: 0.44
    Fragment mass: 143.1204
    Fragment main chain atoms: [7, 44, 29, 12, 21]
    Fragment all atoms: [7, 58, 59, 9, 61, 6, 57, 27, 44, 29, 12, 5, 55, 56, 14, 62, 21, 38, 39, 68]

  • C8H9N3O5
    Fragment probability: 0.50
    Fragment mass: 215.16310000000004
    Fragment main chain atoms: [7, 44, 29, 12, 5, 14, 22]
    Fragment all atoms: [7, 58, 59, 9, 61, 6, 57, 27, 44, 29, 12, 21, 38, 39, 68, 5, 55, 56, 14, 62, 31, 22, 40, 41, 69]

  • C4H4N2O1
    Fragment probability: 0.30
    Fragment mass: 143.1204
    Fragment main chain atoms: [7, 44, 29, 12]
    Fragment all atoms: [7, 58, 59, 9, 61, 6, 57, 27, 44, 29, 12]

  • C5H5N2O4
    Fragment probability: 0.54
    Fragment mass: 157.104
    Fragment main chain atoms: [21, 12, 5, 14, 22]
    Fragment all atoms: [21, 38, 39, 68, 12, 29, 5, 55, 56, 14, 62, 31, 22, 40, 41, 69]

  • C15H16N4O8
    Fragment probability: 0.47
    Fragment mass: 355.2795999999999
    Fragment main chain atoms: [21, 12, 29, 44, 7, 9, 27, 18, 17, 30, 45, 25, 23]
    Fragment all atoms: [21, 38, 39, 68, 12, 5, 55, 56, 14, 62, 29, 44, 7, 58, 59, 9, 61, 6, 57, 32, 27, 18, 35, 17, 13, 8, 60, 28, 30, 45, 25, 1, 2, 47, 48, 49, 50, 51, 52, 23, 42, 43, 70]

  • C2H1O2
    Fragment probability: 0.93
    Fragment mass: 71.05460000000001
    Fragment main chain atoms: [21, 12]
    Fragment all atoms: [21, 38, 39, 68, 12]

  • C9H8N2O5
    Fragment probability: 0.45
    Fragment mass: 238.17659999999998
    Fragment main chain atoms: [21, 12, 29, 44, 7, 9, 27, 18, 17]
    Fragment all atoms: [21, 38, 39, 68, 12, 5, 55, 56, 14, 62, 29, 44, 7, 58, 59, 9, 61, 6, 57, 32, 27, 18, 35, 17]

  • C8H8N2O5
    Fragment probability: 0.50
    Fragment mass: 210.16649999999996
    Fragment main chain atoms: [21, 12, 29, 44, 7, 9, 27, 18]
    Fragment all atoms: [21, 38, 39, 68, 12, 5, 55, 56, 14, 62, 29, 44, 7, 58, 59, 9, 61, 6, 57, 32, 27, 18, 35]

  • C16H17N5O10
    Fragment probability: 0.50
    Fragment mass: 427.3222999999999
    Fragment main chain atoms: [22, 14, 5, 12, 29, 44, 7, 9, 27, 18, 17, 30, 45, 25, 23]
    Fragment all atoms: [22, 40, 41, 69, 14, 62, 31, 5, 55, 56, 12, 21, 38, 39, 68, 29, 44, 7, 58, 59, 9, 61, 6, 57, 32, 27, 18, 35, 17, 13, 8, 60, 28, 30, 45, 25, 1, 2, 47, 48, 49, 50, 51, 52, 23, 42, 43, 70]

  • C4H4N1O2
    Fragment probability: 0.44
    Fragment mass: 143.0973
    Fragment main chain atoms: [22, 14, 5, 12]
    Fragment all atoms: [22, 40, 41, 69, 14, 62, 31, 5, 55, 56, 12]

  • C10H9N3O7
    Fragment probability: 0.50
    Fragment mass: 310.2193
    Fragment main chain atoms: [22, 14, 5, 12, 29, 44, 7, 9, 27, 18, 17]
    Fragment all atoms: [22, 40, 41, 69, 14, 62, 31, 5, 55, 56, 12, 21, 38, 39, 68, 29, 44, 7, 58, 59, 9, 61, 6, 57, 32, 27, 18, 35, 17]

  • C9H9N3O7
    Fragment probability: 0.55
    Fragment mass: 282.2092
    Fragment main chain atoms: [22, 14, 5, 12, 29, 44, 7, 9, 27, 18]
    Fragment all atoms: [22, 40, 41, 69, 14, 62, 31, 5, 55, 56, 12, 21, 38, 39, 68, 29, 44, 7, 58, 59, 9, 61, 6, 57, 32, 27, 18, 35]

  • C4H7O3
    Fragment probability: 0.81
    Fragment mass: 87.09690000000002
    Fragment main chain atoms: [23, 25, 1]
    Fragment all atoms: [23, 42, 43, 70, 25, 2, 50, 51, 52, 45, 1, 47, 48, 49]

  • C12H12N4O6
    Fragment probability: 0.43
    Fragment mass: 355.27959999999996
    Fragment main chain atoms: [23, 25, 45, 30, 17, 18, 27, 9, 7, 44, 29, 12]
    Fragment all atoms: [23, 42, 43, 70, 25, 1, 2, 47, 48, 49, 50, 51, 52, 45, 30, 17, 13, 8, 60, 28, 18, 35, 27, 9, 61, 6, 57, 32, 7, 58, 59, 44, 29, 12]

  • C5H7N1O3
    Fragment probability: 0.59
    Fragment mass: 169.13449999999997
    Fragment main chain atoms: [23, 25, 45, 30, 17]
    Fragment all atoms: [23, 42, 43, 70, 25, 1, 2, 47, 48, 49, 50, 51, 52, 45, 30, 17]

  • C8H8N3O4
    Fragment probability: 0.42
    Fragment mass: 183.1412
    Fragment main chain atoms: [23, 25, 45, 30, 17, 18]
    Fragment all atoms: [23, 42, 43, 70, 25, 1, 2, 47, 48, 49, 50, 51, 52, 45, 30, 17, 13, 8, 60, 28, 18, 35, 27]

  • C6H4N2O3
    Fragment probability: 0.36
    Fragment mass: 238.17659999999998
    Fragment main chain atoms: [12, 29, 44, 7, 9, 27, 18, 17]
    Fragment all atoms: [12, 29, 44, 7, 58, 59, 9, 61, 6, 57, 32, 27, 18, 35, 17]

  • C5H4N2O3
    Fragment probability: 0.42
    Fragment mass: 210.16649999999996
    Fragment main chain atoms: [12, 29, 44, 7, 9, 27, 18]
    Fragment all atoms: [12, 29, 44, 7, 58, 59, 9, 61, 6, 57, 32, 27, 18, 35]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
2U44OON
2U24OOL
CZ63MKE
CB41YLZ
1YLY
1M40
4UA9
5CHM
3MKE
1IEM
5GLD
5GLB
1JWV
AZR3PBS
5HLB
5G18
4WBG
4X53
1FR6
3UE0
5KSC
2ZQC
Flag Counter

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).