KEGG   DRUG: Ceruletide diethylamine
Entry
D03443                      Drug                                   
Name
Ceruletide diethylamine (USAN);
Tymtran (TN)
Formula
C58H73N13O21S2. (C4H11N)x
Structure
Simcomp
Remark
ATC code: V04CC04
Chemical structure group: DG01165
Efficacy
Stimulant (gastric secretory)
Target
CCKAR [HSA:886] [KO:K04194]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04972  Pancreatic secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 V VARIOUS
  V04 DIAGNOSTIC AGENTS
   V04C OTHER DIAGNOSTIC AGENTS
    V04CC Tests for bile duct patency
     V04CC04 Ceruletide
      D03443  Ceruletide diethylamine (USAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Cholecystokinin
    CCKAR
     D03443  Ceruletide diethylamine (USAN)
Other DBs
CAS: 71247-25-1
PubChem: 17397583
ChEBI: 59223
LigandBox: D03443
NIKKAJI: J311.513E
KCF data

ATOM        99
            1   C1y C     5.4079  -16.7502
            2   N1x N     4.1282  -16.1805
            3   C5x C     3.1909  -17.2215
            4   C1x C     3.8912  -18.4344
            5   C1x C     5.2614  -18.1432
            6   O5x O     1.7761  -17.0724
            7   C5a C     6.6208  -16.0499
            8   N1b N     7.8339  -16.7502
            9   C1c C     9.0469  -16.0499
            10  C5a C    10.2600  -16.7502
            11  N1b N    11.4731  -16.0499
            12  C1c C    12.6860  -16.7502
            13  C5a C    13.8990  -16.0499
            14  N1b N    15.1121  -16.7502
            15  C1c C    16.3251  -16.0499
            16  C5a C    17.5382  -16.7502
            17  N1b N    18.7512  -16.0499
            18  C1c C    19.9642  -16.7502
            19  C5a C    21.1774  -16.0499
            20  N1b N    22.3904  -16.7502
            21  C1b C    23.6034  -16.0499
            22  C5a C    24.8165  -16.7502
            23  N1b N    26.0295  -16.0499
            24  C1c C    27.2424  -16.7502
            25  C5a C    28.4556  -16.0499
            26  N1b N    29.6687  -16.7502
            27  C1c C    30.8817  -16.0499
            28  C5a C    32.0948  -16.7502
            29  N1b N    33.3078  -16.0499
            30  C1c C    34.5209  -16.7502
            31  C5a C    35.7338  -16.0499
            32  N1b N    36.9468  -16.7502
            33  C1c C    38.1600  -16.0499
            34  C5a C    39.3730  -16.7502
            35  N1a N    40.5860  -16.0499
            36  O5a O     6.6208  -14.6494
            37  O5a O    10.2600  -18.1508
            38  O5a O    13.8990  -14.6493
            39  O5a O    17.5382  -18.1508
            40  O5a O    21.1774  -14.6492
            41  O5a O    24.8165  -18.1509
            42  O5a O    28.4556  -14.6492
            43  O5a O    32.0948  -18.1509
            44  O5a O    35.7338  -14.6492
            45  O5a O    39.3730  -18.1509
            46  C1b C    12.6860  -18.1509
            47  C1b C     9.0469  -14.6492
            48  C1b C    16.3251  -14.6492
            49  C1b C    38.1600  -14.6494
            50  C1b C    30.8817  -14.6493
            51  C1b C    34.5209  -18.1507
            52  C1b C    27.2424  -18.1508
            53  C1b C    10.2621  -13.9476
            54  C5a C    10.2621  -12.5483
            55  N1a N    11.4588  -11.8573
            56  O5a O     9.0326  -11.8384
            57  C6a C    13.9031  -18.8535
            58  O6a O    15.1012  -18.1617
            59  O6a O    13.9031  -20.2518
            60  C8y C    17.5442  -13.9453
            61  C8x C    18.7434  -14.6378
            62  C8x C    19.9565  -13.9376
            63  C8y C    19.9567  -12.5368
            64  C8x C    18.7574  -11.8444
            65  C8x C    17.5443  -12.5446
            66  O2a O    21.1784  -11.8313
            67  S4a S    21.1783  -10.4472
            68  O1d O    21.1783   -9.0465
            69  O1d O    19.7650  -10.4472
            70  O1d O    22.5663  -10.4471
            71  C8y C    28.4678  -18.8582
            72  C8y C    28.6130  -20.2424
            73  C8y C    29.9744  -20.5319
            74  N4x N    30.6704  -19.3267
            75  C8x C    29.7392  -18.2924
            76  C8x C    27.6756  -21.2831
            77  C8x C    28.1083  -22.6153
            78  C8x C    29.4696  -22.9049
            79  C8x C    30.4070  -21.8641
            80  C1b C    32.1090  -13.9408
            81  S2a S    32.1088  -12.5482
            82  C1a C    33.3086  -11.8553
            83  C6a C    35.7500  -18.8605
            84  O6a O    36.9541  -18.1653
            85  O6a O    35.7498  -20.2519
            86  C8y C    39.3910  -13.9384
            87  C8x C    40.5963  -14.6342
            88  C8x C    41.8093  -13.9337
            89  C8x C    41.8092  -12.5330
            90  C8x C    40.6040  -11.8373
            91  C8x C    39.3910  -12.5376
            92  C1c C    19.9640  -18.1235
            93  O1a O    18.7424  -18.8285
            94  C1a C    21.1746  -18.8226
            95  C1a C    29.6800  -10.0100
            96  C1b C    30.9400   -9.3100
            97  N1b N    32.1300  -10.0100
            98  C1b C    33.3200   -9.3100
            99  C1a C    34.5800  -10.0100
BOND        102
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35    7  36 2
            36   10  37 2
            37   13  38 2
            38   16  39 2
            39   19  40 2
            40   22  41 2
            41   25  42 2
            42   28  43 2
            43   31  44 2
            44   34  45 2
            45   12  46 1 #Down
            46    9  47 1 #Up
            47   15  48 1 #Up
            48   33  49 1 #Up
            49   27  50 1 #Up
            50   30  51 1 #Down
            51   24  52 1 #Down
            52   47  53 1
            53   53  54 1
            54   54  55 1
            55   54  56 2
            56   46  57 1
            57   57  58 1
            58   57  59 2
            59   48  60 1
            60   60  61 2
            61   61  62 1
            62   62  63 2
            63   63  64 1
            64   64  65 2
            65   60  65 1
            66   63  66 1
            67   66  67 1
            68   67  68 2
            69   67  69 2
            70   67  70 1
            71   52  71 1
            72   71  72 1
            73   72  73 1
            74   73  74 1
            75   74  75 1
            76   71  75 2
            77   72  76 2
            78   76  77 1
            79   77  78 2
            80   78  79 1
            81   73  79 2
            82   50  80 1
            83   80  81 1
            84   81  82 1
            85   51  83 1
            86   83  84 1
            87   83  85 2
            88   49  86 1
            89   86  87 2
            90   87  88 1
            91   88  89 2
            92   89  90 1
            93   90  91 2
            94   86  91 1
            95    1   7 1 #Down
            96   18  92 1
            97   92  93 1 #Up
            98   92  94 1
            99   95  96 1
            100  96  97 1
            101  97  98 1
            102  98  99 1
BRACKET     1    27.7900  -11.1300   27.7900   -8.9600
            1    36.2600   -8.9600   36.2600  -11.1300
            1  x
 ORIGINAL  1   96  97  98  99 100
 REPEAT    1

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