KEGG   DRUG: Alemcinal
Entry
D02801                      Drug                                   
Name
Alemcinal (USAN/INN)
Formula
C38H67NO10
Exact mass
697.4765
Mol weight
697.9393
Structure
Simcomp
Efficacy
Prokinetic, Motilin receptor agonist
Comment
Erythromycin derivative
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
     D02801  Alemcinal (USAN/INN)
Other DBs
CAS: 150785-53-8
PubChem: 17396959
LigandBox: D02801
LinkDB
KCF data

ATOM        49
            1   C1y C    31.3223  -30.8121
            2   C1y C    31.3223  -32.2163
            3   C2y C    33.7799  -32.2163
            4   C1y C    33.7799  -30.8121
            5   C1y C    32.5160  -30.1099
            6   C1a C    31.8835  -34.0419
            7   C1z C    33.7799  -35.0249
            8   C1x C    34.9734  -34.3228
            9   C2y C    34.9734  -32.9185
            10  O7x O    30.1287  -32.9185
            11  C7x C    30.1287  -34.3228
            12  C1y C    31.3223  -35.0249
            13  C1y C    31.3223  -36.4292
            14  C1y C    32.5160  -37.1314
            15  C1y C    33.7799  -36.4292
            16  C1a C    34.9734  -30.1099
            17  C1b C    30.1287  -31.5142
            18  C1a C    34.9734  -35.7271
            19  C1a C    32.5160  -38.5356
            20  O1a O    32.5160  -28.7056
            21  C1a C    30.1287  -30.1099
            22  O2a O    30.1287  -37.1314
            23  O2a O    34.9734  -37.1314
            24  C1a C    36.1671  -32.2163
            25  O6a O    28.9351  -35.0249
            26  O2x O    33.1479  -33.7611
            27  C1y C    36.2374  -37.8336
            28  C1y C    36.2374  -39.2378
            29  C1y C    37.4309  -39.9400
            30  C1x C    38.6247  -39.2378
            31  C1y C    38.6247  -37.8336
            32  O2x O    37.4309  -37.1314
            33  C1a C    39.8437  -37.1363
            34  C1y C    30.1401  -38.5356
            35  C1x C    28.9212  -39.2527
            36  C1z C    28.9327  -40.6568
            37  C1x C    30.1545  -41.3491
            38  C1y C    31.4434  -40.6320
            39  O2x O    31.4319  -39.2278
            40  O2a O    27.7305  -41.3640
            41  C1a C    32.6841  -41.3349
            42  C1a C    26.5087  -40.6717
            43  C1a C    28.9068  -32.2064
            44  C1a C    28.9327  -42.0598
            45  O1a O    34.9995  -39.9463
            46  N1c N    37.4313  -41.3282
            47  C1b C    38.6717  -42.0443
            48  C1a C    36.2417  -42.0155
            49  C1a C    39.8821  -41.3455
BOND        52
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     1   5 1
            5     7   8 1
            6     8   9 1
            7     3   9 2
            8     2  10 1
            9    10  11 1
            10   11  12 1
            11   12   6 1 #Down
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15    7  15 1
            16    4  16 1 #Up
            17    2  17 1 #Up
            18    7  18 1 #Up
            19   14  19 1 #Up
            20    5  20 1 #Down
            21    1  21 1 #Down
            22   13  22 1 #Down
            23   15  23 1 #Down
            24    9  24 1
            25   11  25 2
            26    3  26 1
            27    7  26 1
            28   27  23 1 #Down
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   27  32 1
            35   31  33 1 #Down
            36   34  22 1 #Down
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   34  39 1
            43   36  40 1 #Down
            44   38  41 1 #Up
            45   40  42 1
            46   17  43 1
            47   36  44 1 #Up
            48   28  45 1 #Up
            49   29  46 1 #Down
            50   46  47 1
            51   46  48 1
            52   47  49 1

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