KEGG   DRUG: Mitemcinal fumarate
Entry
D05053                      Drug                                   

Name
Mitemcinal fumarate (USAN)
Formula
(C40H69NO12)2. C4H4O4
Exact mass
1626.9749
Mol weight
1628.0229
Structure
Efficacy
Prokinetic, Motilin receptor agonist
Comment
Erythromycin derivative
Treatment of gastroparesis, Gastroesophageal reflux disease
Target
MLNR [HSA:2862] [KO:K05266]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Motilin
    MLNR
     D05053  Mitemcinal fumarate (USAN)
Other DBs
CAS: 154802-96-7
PubChem: 47206780
LigandBox: D05053
LinkDB
KCF data

ATOM        114
            1   C6a C    41.2145  -35.0262
            2   C2b C    42.4200  -35.7249
            3   O6a O    40.0091  -35.7249
            4   O6a O    41.2145  -33.6345
            5   C2b C    43.6311  -35.0262
            6   C6a C    44.8365  -35.7249
            7   O6a O    46.0419  -35.0262
            8   O6a O    44.8365  -37.1166
            9   C1z C    27.6102  -30.3642
            10  C1y C    27.6102  -31.7590
            11  C2y C    30.0513  -31.7590
            12  C1y C    30.0513  -30.3642
            13  C5x C    28.7959  -29.6667
            14  C1a C    27.9590  -33.5724
            15  C1z C    30.0513  -34.5488
            16  C1x C    31.2369  -33.8513
            17  C2y C    31.2369  -32.4565
            18  O7x O    26.4246  -32.4565
            19  C7x C    26.4246  -33.8513
            20  C1y C    27.6102  -34.5488
            21  C1y C    27.6102  -35.9436
            22  C1y C    28.7959  -36.6411
            23  C1y C    30.0513  -35.9436
            24  C1a C    31.2369  -29.6667
            25  C1b C    26.4246  -31.0616
            26  C1a C    31.2369  -35.2463
            27  C1a C    28.7959  -38.0359
            28  O5x O    28.7959  -28.2719
            29  C1a C    26.4246  -29.6667
            30  O2a O    26.4246  -36.6411
            31  O2a O    31.2369  -36.6411
            32  C1a C    32.4225  -31.7590
            33  O2a O    27.6102  -28.7601
            34  O6a O    25.2390  -34.5488
            35  O2x O    29.4236  -33.2934
            36  C1y C    32.4923  -37.3386
            37  C1y C    32.4923  -38.7334
            38  C1y C    33.6779  -39.4309
            39  C1x C    34.8636  -38.7334
            40  C1y C    34.8636  -37.3386
            41  O2x O    33.6779  -36.6411
            42  C1a C    36.0744  -36.6460
            43  C1y C    26.4360  -38.0359
            44  C1x C    25.2953  -38.7481
            45  C1z C    25.2366  -40.1429
            46  C1y C    26.4502  -40.8305
            47  C1y C    27.6610  -40.1183
            48  O2x O    27.6496  -38.7234
            49  O2a O    24.0426  -40.8453
            50  C1a C    28.8933  -40.8164
            51  C1a C    22.8289  -40.1576
            52  C1a C    25.2109  -31.7492
            53  O1a O    26.4617  -42.2037
            54  N1c N    33.6783  -40.8098
            55  C1c C    34.9103  -41.5211
            56  C1a C    32.4967  -41.4925
            57  C1a C    36.1126  -40.8269
            58  C1a C    34.9102  -42.9004
            59  O1a O    31.2628  -39.4371
            60  C1a C    25.2366  -41.9545
            61  C1a C    26.4299  -27.9693
            62  C1z C    27.6102  -30.3642
            63  C1y C    27.6102  -31.7590
            64  O7x O    26.4246  -32.4565
            65  C7x C    26.4246  -33.8513
            66  C1y C    27.6102  -34.5488
            67  C1a C    27.9590  -33.5724
            68  C1y C    27.6102  -35.9436
            69  C1y C    28.7959  -36.6411
            70  C1y C    30.0513  -35.9436
            71  C1z C    30.0513  -34.5488
            72  C1x C    31.2369  -33.8513
            73  C2y C    31.2369  -32.4565
            74  C2y C    30.0513  -31.7590
            75  C1y C    30.0513  -30.3642
            76  C5x C    28.7959  -29.6667
            77  O5x O    28.7959  -28.2719
            78  C1a C    31.2369  -29.6667
            79  O2x O    29.4236  -33.2934
            80  C1a C    32.4225  -31.7590
            81  C1a C    31.2369  -35.2463
            82  O2a O    31.2369  -36.6411
            83  C1y C    32.4923  -37.3386
            84  C1y C    32.4923  -38.7334
            85  C1y C    33.6779  -39.4309
            86  C1x C    34.8636  -38.7334
            87  C1y C    34.8636  -37.3386
            88  O2x O    33.6779  -36.6411
            89  C1a C    36.0744  -36.6460
            90  N1c N    33.6783  -40.8098
            91  C1c C    34.9103  -41.5211
            92  C1a C    36.1126  -40.8269
            93  C1a C    34.9102  -42.9004
            94  C1a C    32.4967  -41.4925
            95  O1a O    31.2628  -39.4371
            96  C1a C    28.7959  -38.0359
            97  O2a O    26.4246  -36.6411
            98  C1y C    26.4360  -38.0359
            99  C1x C    25.2953  -38.7481
            100 C1z C    25.2366  -40.1429
            101 C1y C    26.4502  -40.8305
            102 C1y C    27.6610  -40.1183
            103 O2x O    27.6496  -38.7234
            104 C1a C    28.8933  -40.8164
            105 O1a O    26.4617  -42.2037
            106 O2a O    24.0426  -40.8453
            107 C1a C    22.8289  -40.1576
            108 C1a C    25.2366  -41.9545
            109 O6a O    25.2390  -34.5488
            110 C1b C    26.4246  -31.0616
            111 C1a C    25.2109  -31.7492
            112 C1a C    26.4246  -29.6667
            113 O2a O    27.6102  -28.7601
            114 C1a C    26.4299  -27.9693
BOND        119
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     9  10 1
            9    11  12 1
            10   12  13 1
            11    9  13 1
            12   15  16 1
            13   16  17 1
            14   11  17 2
            15   10  18 1
            16   18  19 1
            17   19  20 1
            18   20  14 1 #Down
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   15  23 1
            23   12  24 1 #Up
            24   10  25 1 #Up
            25   15  26 1 #Up
            26   22  27 1 #Up
            27   13  28 2
            28    9  29 1 #Down
            29   21  30 1 #Down
            30   23  31 1 #Down
            31   17  32 1
            32    9  33 1 #Up
            33   19  34 2
            34   11  35 1
            35   15  35 1
            36   36  31 1 #Down
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   40  41 1
            42   36  41 1
            43   40  42 1 #Down
            44   43  30 1 #Down
            45   43  44 1
            46   44  45 1
            47   45  46 1
            48   46  47 1
            49   47  48 1
            50   43  48 1
            51   45  49 1 #Down
            52   47  50 1 #Up
            53   49  51 1
            54   25  52 1
            55   46  53 1 #Down
            56   38  54 1 #Down
            57   54  55 1
            58   54  56 1
            59   55  57 1
            60   55  58 1
            61   37  59 1 #Up
            62   45  60 1 #Up
            63   33  61 1
            64   62  63 1
            65   74  75 1
            66   75  76 1
            67   62  76 1
            68   71  72 1
            69   72  73 1
            70   74  73 2
            71   63  64 1
            72   64  65 1
            73   65  66 1
            74   66  67 1 #Down
            75   66  68 1
            76   68  69 1
            77   69  70 1
            78   71  70 1
            79   75  78 1 #Up
            80   63 110 1 #Up
            81   71  81 1 #Up
            82   69  96 1 #Up
            83   76  77 2
            84   62 112 1 #Down
            85   68  97 1 #Down
            86   70  82 1 #Down
            87   73  80 1
            88   62 113 1 #Up
            89   65 109 2
            90   74  79 1
            91   71  79 1
            92   83  82 1 #Down
            93   83  84 1
            94   84  85 1
            95   85  86 1
            96   86  87 1
            97   87  88 1
            98   83  88 1
            99   87  89 1 #Down
            100  98  97 1 #Down
            101  98  99 1
            102  99 100 1
            103 100 101 1
            104 101 102 1
            105 102 103 1
            106  98 103 1
            107 100 106 1 #Down
            108 102 104 1 #Up
            109 106 107 1
            110 110 111 1
            111 101 105 1 #Down
            112  85  90 1 #Down
            113  90  91 1
            114  90  94 1
            115  91  92 1
            116  91  93 1
            117  84  95 1 #Up
            118 100 108 1 #Up
            119 113 114 1
BRACKET     1    20.7200  -43.5400   20.7200  -27.2300
            1    38.0100  -27.2300   38.0100  -43.5400
            1  2
 ORIGINAL  1    9  10  18  19  20  14  21  22  23  15  16  17  11  12  13  28
            1   24  35  32  26  31  36  37  38  39  40  41  42  54  55  57  58
            1   56  59  27  30  43  44  45  46  47  48  50  53  49  51  60  34
            1   25  52  29  33  61
 REPEAT    1   62  63  64  65  66  67  68  69  70  71  72  73  74  75  76  77
            1   78  79  80  81  82  83  84  85  86  87  88  89  90  91  92  93
            1   94  95  96  97  98  99 100 101 102 103 104 105 106 107 108 109
            1  110 111 112 113 114

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