KEGG   DRUG: TrodusquemineHelp
Entry
D06252                      Drug                                   

Name
Trodusquemine (USAN/INN)
Formula
C37H72N4O5S
Exact mass
684.5223
Mol weight
685.0564
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Efficacy
Antiobesity
Comment
Treatment of medically significant obesity
Target
PTPN1 [HSA:5770] [KO:K05696]
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Tyrosine phosphatase
    PTPN1
     D06252  Trodusquemine (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 186139-09-3
PubChem: 47207910
ChEMBL: CHEMBL508583
LigandBox: D06252
LinkDB All DBs
KCF data Show

ATOM        47
            1   C1x C    16.3785  -10.4423
            2   C1y C    16.3785  -11.8288
            3   C1x C    17.5790  -12.5220
            4   C1y C    18.7798  -11.8288
            5   C1z C    18.7798  -10.4423
            6   C1x C    17.5790   -9.7492
            7   C1x C    19.9804  -12.5220
            8   C1y C    21.1811  -11.8288
            9   C1y C    21.1811  -10.4423
            10  C1y C    19.9804   -9.7492
            11  C1y C    22.3819   -9.7492
            12  C1z C    22.3819   -8.3627
            13  C1x C    21.1811   -7.6694
            14  C1x C    19.9804   -8.3627
            15  C1a C    18.7798   -9.0558
            16  N1b N    15.1778  -12.5220
            17  C1a C    22.3819   -6.9762
            18  O1a O    22.3671  -12.5136
            19  C1b C    13.9939  -11.8382
            20  C1b C    12.8180  -12.5172
            21  C1b C    11.6385  -11.8358
            22  C1b C    10.4604  -12.5159
            23  N1b N     9.2819  -11.8352
            24  C1x C    24.7747   -9.7492
            25  C1x C    24.7747   -8.3627
            26  C1y C    23.5783   -7.6719
            27  C1c C    23.5783   -6.3069
            28  C1b C    24.7759   -5.6156
            29  C1a C    22.3829   -5.6168
            30  C1b C    25.9561   -6.2972
            31  C1c C    27.1276   -5.6209
            32  C1c C    28.3031   -6.2999
            33  O2a O    27.1277   -4.2348
            34  C1a C    29.4770   -5.6223
            35  C1a C    28.3031   -7.6882
            36  S4a S    25.9126   -3.5329
            37  O1d O    24.7162   -2.8421
            38  O1d O    26.6027   -2.3381
            39  O1d O    25.2209   -4.7305
            40  C1b C     8.0928  -12.5217
            41  C1b C     6.9045  -11.8354
            42  C1b C     5.7135  -12.5229
            43  N1a N     4.5241  -11.8360
            44  N1b N    15.1778  -12.5220
            45  C1b C    13.9939  -11.8382
            46  C1b C    12.8180  -12.5172
            47  C1b C    11.6385  -11.8358
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    5  15 1 #Up
            18   12  17 1 #Up
            19    8  18 1 #Down
            20   22  23 1
            21   11  24 1
            22   24  25 1
            23   25  26 1
            24   12  26 1
            25   26  27 1
            26   27  28 1
            27   27  29 1 #Down
            28   28  30 1
            29   30  31 1
            30   31  32 1
            31   31  33 1 #Up
            32   32  34 1
            33   32  35 1
            34   33  36 1
            35   36  37 1
            36   36  38 2
            37   36  39 2
            38   23  40 1
            39   40  41 1
            40   41  42 1
            41   42  43 1
            42    2  16 1 #Up
            43   16  19 1
            44   19  20 1
            45   20  21 1
            46   21  44 1
            47   44  45 1
            48   45  46 1
            49   46  47 1
            50   47  22 1
BRACKET     1    11.5500  -13.8600   11.5500  -11.4800
            1    15.5400  -11.4800   15.5400  -13.8600
            1  2
 ORIGINAL  1   16  23  24  25
 REPEAT    1   49  50  51  52

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