Logo 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: LHI
File name: alatis_output_compound.sdf

Formula: C93H155N7O23P2S1
Compound mass: 1833.2653000000091
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.83

List of identified carbohydrate fragments:

  • C8H14N1O6
    Fragment probability: 1.00
    Fragment mass: 220.19930000000002
    Fragment main chain atoms: [83, 86, 85, 78, 119, 91, 75, 272, 15, 103, 97, 107, 264, 279, 106, 263, 278]
    Fragment all atoms: [83, 261, 86, 85, 78, 257, 59, 248, 249, 101, 276, 119, 91, 267, 121, 75, 272, 15, 169, 170, 171, 103, 97, 107, 264, 279, 106, 263, 278]

  • C8H12N1O6
    Fragment probability: 1.00
    Fragment mass: 218.1835
    Fragment main chain atoms: [84, 88, 87, 79, 120, 92, 76, 273, 16, 104, 98]
    Fragment all atoms: [84, 262, 88, 266, 118, 87, 265, 121, 79, 258, 60, 250, 251, 102, 277, 120, 92, 268, 122, 76, 273, 16, 172, 173, 174, 104, 98]

  • C2H3O1
    Fragment probability: 0.62
    Fragment mass: 55.0552
    Fragment main chain atoms: [54, 51]
    Fragment all atoms: [54, 238, 239, 117, 51, 233]

  • C3H3O1
    Fragment probability: 0.42
    Fragment mass: 84.1161
    Fragment main chain atoms: [54, 51, 72]
    Fragment all atoms: [54, 238, 239, 117, 51, 233, 72]

  • C6H12N2O2
    Fragment probability: 0.57
    Fragment mass: 146.18699999999998
    Fragment main chain atoms: [55, 115, 57, 58, 116, 56]
    Fragment all atoms: [55, 240, 241, 52, 234, 235, 94, 115, 57, 244, 245, 58, 246, 247, 116, 56, 242, 243, 53, 236, 237, 95]

  • C4H8N1O2
    Fragment probability: 0.67
    Fragment mass: 103.11939999999998
    Fragment main chain atoms: [55, 115, 57]
    Fragment all atoms: [55, 240, 241, 52, 234, 235, 94, 115, 57, 244, 245, 58, 246, 247, 116]

  • C10H16N3O4
    Fragment probability: 0.52
    Fragment mass: 258.29339999999996
    Fragment main chain atoms: [55, 115, 57, 58, 116, 56, 53, 95, 89, 73, 96, 90]
    Fragment all atoms: [55, 240, 241, 52, 234, 235, 94, 115, 57, 244, 245, 58, 246, 247, 116, 56, 242, 243, 53, 236, 237, 95, 89, 108, 73, 254, 13, 163, 164, 165, 96, 90, 109]

  • C4H8N1O2
    Fragment probability: 0.67
    Fragment mass: 103.11939999999998
    Fragment main chain atoms: [56, 116, 58, 57]
    Fragment all atoms: [56, 242, 243, 53, 236, 237, 95, 116, 58, 246, 247, 57, 244, 245, 115]

  • C5H8N2O2
    Fragment probability: 0.50
    Fragment mass: 130.1447
    Fragment main chain atoms: [56, 53, 95, 89, 73, 13]
    Fragment all atoms: [56, 242, 243, 116, 53, 236, 237, 95, 89, 108, 73, 254, 96, 13, 163, 164, 165]

  • C8H12N2O4
    Fragment probability: 0.56
    Fragment mass: 202.20720000000003
    Fragment main chain atoms: [56, 53, 95, 89, 73, 96, 90, 74, 14]
    Fragment all atoms: [56, 242, 243, 116, 53, 236, 237, 95, 89, 108, 73, 254, 13, 163, 164, 165, 96, 90, 109, 74, 255, 118, 14, 166, 167, 168]

  • C6H8N2O3
    Fragment probability: 0.50
    Fragment mass: 171.1734
    Fragment main chain atoms: [56, 53, 95, 89, 73, 96, 90]
    Fragment all atoms: [56, 242, 243, 116, 53, 236, 237, 95, 89, 108, 73, 254, 13, 163, 164, 165, 96, 90, 109]

  • C7H12N2O3
    Fragment probability: 0.56
    Fragment mass: 174.1971
    Fragment main chain atoms: [57, 58, 116, 56, 53, 95, 89, 73, 13]
    Fragment all atoms: [57, 244, 245, 115, 58, 246, 247, 116, 56, 242, 243, 53, 236, 237, 95, 89, 108, 73, 254, 96, 13, 163, 164, 165]

  • C10H16N2O5
    Fragment probability: 0.59
    Fragment mass: 246.2596
    Fragment main chain atoms: [57, 58, 116, 56, 53, 95, 89, 73, 96, 90, 74, 14]
    Fragment all atoms: [57, 244, 245, 115, 58, 246, 247, 116, 56, 242, 243, 53, 236, 237, 95, 89, 108, 73, 254, 13, 163, 164, 165, 96, 90, 109, 74, 255, 118, 14, 166, 167, 168]

  • C8H12N2O4
    Fragment probability: 0.56
    Fragment mass: 215.22579999999996
    Fragment main chain atoms: [57, 58, 116, 56, 53, 95, 89, 73, 96, 90]
    Fragment all atoms: [57, 244, 245, 115, 58, 246, 247, 116, 56, 242, 243, 53, 236, 237, 95, 89, 108, 73, 254, 13, 163, 164, 165, 96, 90, 109]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 55.098099999999995
    Fragment main chain atoms: [1, 62]
    Fragment all atoms: [1, 127, 128, 129, 62]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 55.098099999999995
    Fragment main chain atoms: [2, 62]
    Fragment all atoms: [2, 130, 131, 132, 62]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [3, 63]
    Fragment all atoms: [3, 133, 134, 135, 63]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [4, 64]
    Fragment all atoms: [4, 136, 137, 138, 64]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [5, 65]
    Fragment all atoms: [5, 139, 140, 141, 65]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [6, 66]
    Fragment all atoms: [6, 142, 143, 144, 66]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [7, 67]
    Fragment all atoms: [7, 145, 146, 147, 67]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [8, 68]
    Fragment all atoms: [8, 148, 149, 150, 68]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [9, 69]
    Fragment all atoms: [9, 151, 152, 153, 69]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [10, 70]
    Fragment all atoms: [10, 154, 155, 156, 70]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [11, 71]
    Fragment all atoms: [11, 157, 158, 159, 71]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [12, 72]
    Fragment all atoms: [12, 160, 161, 162, 72]

  • C4H4N2O2
    Fragment probability: 0.40
    Fragment mass: 112.10640000000001
    Fragment main chain atoms: [13, 73, 96, 90]
    Fragment all atoms: [13, 163, 164, 165, 73, 254, 89, 108, 95, 96, 90, 109]

  • C3H4N1O2
    Fragment probability: 0.57
    Fragment mass: 72.0625
    Fragment main chain atoms: [14, 74, 90]
    Fragment all atoms: [14, 166, 167, 168, 74, 255, 118, 90, 109, 96]

  • C4H5
    Fragment probability: 0.31
    Fragment mass: 69.1246
    Fragment main chain atoms: [29, 62]
    Fragment all atoms: [29, 199, 19, 179, 180, 30, 200, 201, 62]

  • C4H5
    Fragment probability: 0.31
    Fragment mass: 68.1167
    Fragment main chain atoms: [31, 63]
    Fragment all atoms: [31, 202, 20, 181, 182, 32, 203, 204, 63]

  • C4H5
    Fragment probability: 0.31
    Fragment mass: 68.1167
    Fragment main chain atoms: [33, 64]
    Fragment all atoms: [33, 205, 21, 183, 184, 34, 206, 207, 64]

  • C4H5
    Fragment probability: 0.31
    Fragment mass: 68.1167
    Fragment main chain atoms: [35, 65]
    Fragment all atoms: [35, 208, 22, 185, 186, 36, 209, 210, 65]

  • C4H5
    Fragment probability: 0.31
    Fragment mass: 68.1167
    Fragment main chain atoms: [37, 66]
    Fragment all atoms: [37, 211, 23, 187, 188, 38, 212, 213, 66]

  • C4H5
    Fragment probability: 0.31
    Fragment mass: 68.1167
    Fragment main chain atoms: [39, 67]
    Fragment all atoms: [39, 214, 24, 189, 190, 40, 215, 216, 67]

  • C4H5
    Fragment probability: 0.31
    Fragment mass: 68.1167
    Fragment main chain atoms: [41, 68]
    Fragment all atoms: [41, 217, 25, 191, 192, 42, 218, 219, 68]

  • C4H5
    Fragment probability: 0.31
    Fragment mass: 68.1167
    Fragment main chain atoms: [43, 69]
    Fragment all atoms: [43, 220, 26, 193, 194, 44, 221, 222, 69]

  • C4H5
    Fragment probability: 0.31
    Fragment mass: 68.1167
    Fragment main chain atoms: [45, 70]
    Fragment all atoms: [45, 223, 27, 195, 196, 46, 224, 225, 70]

  • C4H5
    Fragment probability: 0.31
    Fragment mass: 68.1167
    Fragment main chain atoms: [47, 71]
    Fragment all atoms: [47, 226, 28, 197, 198, 48, 227, 228, 71]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
LHI3VMT
JXD6MPS
C306MPT
FFK6GXC
E552Z65
3ULA
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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).