KEGG   DRUG: Idremcinal
Entry
D04497                      Drug                                   

Name
Idremcinal (USAN/INN)
Formula
C39H69NO12
Exact mass
743.482
Mol weight
743.9647
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
     D04497  Idremcinal (USAN/INN)
Other DBs
CAS: 110480-13-2
PubChem: 47206345
ChEMBL: CHEMBL2103968
LigandBox: D04497
NIKKAJI: J247.159K
LinkDB
KCF data

ATOM        52
            1   C1z C    31.3218  -30.1037
            2   C1y C    31.3218  -31.5081
            3   C2y C    33.7797  -31.5081
            4   C1y C    33.7797  -30.1037
            5   C1y C    32.5157  -29.4014
            6   C1a C    31.8129  -33.3340
            7   C1z C    33.7797  -34.3170
            8   C1x C    34.9734  -33.6148
            9   C2y C    34.9734  -32.2104
            10  O7x O    30.1281  -32.2104
            11  C7x C    30.1281  -33.6148
            12  C1y C    31.3218  -34.3170
            13  C1y C    31.3218  -35.7215
            14  C1y C    32.5157  -36.4237
            15  C1y C    33.7797  -35.7215
            16  C1a C    34.9734  -29.4014
            17  C1b C    30.1281  -30.8059
            18  C1a C    34.9734  -35.0193
            19  C1a C    32.5157  -37.8281
            20  O1a O    32.5157  -27.9970
            21  C1a C    30.1281  -29.4014
            22  O2a O    30.1281  -36.4237
            23  O2a O    34.9734  -36.4237
            24  C1a C    36.1672  -31.5081
            25  O6a O    28.9343  -34.3170
            26  O2x O    33.1476  -33.0530
            27  C1y C    36.2374  -37.1260
            28  C1y C    36.2374  -38.5304
            29  C1y C    37.4312  -39.2327
            30  C1x C    38.6250  -38.5304
            31  C1y C    38.6250  -37.1260
            32  O2x O    37.4312  -36.4237
            33  C1a C    39.8441  -36.4286
            34  C1y C    30.1395  -37.8281
            35  C1x C    28.9204  -38.5453
            36  C1z C    28.9319  -39.9496
            37  C1y C    30.1538  -40.6419
            38  C1y C    31.3729  -39.9248
            39  O2x O    31.3615  -38.5204
            40  C1a C    32.6137  -40.6278
            41  C1a C    28.9061  -31.4982
            42  O1a O    34.9995  -39.2390
            43  N1c N    37.4312  -40.6358
            44  C1a C    36.2478  -41.3191
            45  C1c C    38.6652  -41.3487
            46  C1a C    39.8860  -40.6444
            47  C1a C    38.6646  -42.7261
            48  C1a C    28.9319  -41.3527
            49  O2a O    27.7167  -40.6511
            50  C1a C    26.4864  -39.9411
            51  O1a O    30.1654  -42.0246
            52  O1a O    31.3218  -28.7006
BOND        55
            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   38  40 1 #Up
            44   17  41 1
            45   28  42 1 #Up
            46   29  43 1 #Down
            47   43  44 1
            48   43  45 1
            49   45  46 1
            50   45  47 1
            51   36  48 1 #Up
            52   36  49 1 #Down
            53   49  50 1
            54   37  51 1 #Down
            55    1  52 1 #Up

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