KEGG   DRUG: CeruletideHelp
Entry
D03442                      Drug                                   

Name
Ceruletide (USAN/INN)
Formula
C58H73N13O21S2
Exact mass
1351.4485
Mol weight
1352.4047
Structure
Mol fileKCF fileDB search
Simcomp 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
      D03442  Ceruletide (USAN/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Cholecystokinin
    CCKAR
     D03442  Ceruletide (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 17650-98-5
PubChem: 17397582
ChEBI: 59219
ChEMBL: CHEMBL1201355
DrugBank: DB00403
LigandBox: D03442
NIKKAJI: J3.143G
LinkDB All DBs
KCF data Show

ATOM        94
            1   C1y C    17.6954  -19.4210
            2   N1x N    16.4196  -18.8530
            3   C5x C    15.4852  -19.8908
            4   C1x C    16.1834  -21.1001
            5   C1x C    17.5494  -20.8097
            6   O5x O    14.0747  -19.7422
            7   C5a C    18.9047  -18.7228
            8   N1b N    20.1141  -19.4210
            9   C1c C    21.3235  -18.7228
            10  C5a C    22.5328  -19.4210
            11  N1b N    23.7422  -18.7228
            12  C1c C    24.9515  -19.4210
            13  C5a C    26.1608  -18.7228
            14  N1b N    27.3702  -19.4210
            15  C1c C    28.5795  -18.7228
            16  C5a C    29.7889  -19.4210
            17  N1b N    30.9982  -18.7228
            18  C1c C    32.2075  -19.4210
            19  C5a C    33.4170  -18.7228
            20  N1b N    34.6263  -19.4210
            21  C1b C    35.8356  -18.7228
            22  C5a C    37.0450  -19.4210
            23  N1b N    38.2543  -18.7228
            24  C1c C    39.4636  -19.4210
            25  C5a C    40.6730  -18.7228
            26  N1b N    41.8824  -19.4210
            27  C1c C    43.0917  -18.7228
            28  C5a C    44.3011  -19.4210
            29  N1b N    45.5104  -18.7228
            30  C1c C    46.7198  -19.4210
            31  C5a C    47.9291  -18.7228
            32  N1b N    49.1384  -19.4210
            33  C1c C    50.3479  -18.7228
            34  C5a C    51.5572  -19.4210
            35  N1a N    52.7665  -18.7228
            36  O5a O    18.9047  -17.3266
            37  O5a O    22.5328  -20.8173
            38  O5a O    26.1608  -17.3265
            39  O5a O    29.7889  -20.8173
            40  O5a O    33.4170  -17.3264
            41  O5a O    37.0450  -20.8174
            42  O5a O    40.6730  -17.3264
            43  O5a O    44.3011  -20.8174
            44  O5a O    47.9291  -17.3264
            45  O5a O    51.5572  -20.8174
            46  C1b C    24.9515  -20.8174
            47  C1b C    21.3235  -17.3264
            48  C1b C    28.5795  -17.3264
            49  C1b C    50.3479  -17.3266
            50  C1b C    43.0917  -17.3265
            51  C1b C    46.7198  -20.8172
            52  C1b C    39.4636  -20.8173
            53  C1b C    22.5349  -16.6269
            54  C5a C    22.5349  -15.2319
            55  N1a N    23.7279  -14.5430
            56  O5a O    21.3092  -14.5241
            57  C6a C    26.1649  -21.5179
            58  O6a O    27.3593  -20.8282
            59  O6a O    26.1649  -22.9119
            60  C8y C    29.7949  -16.6246
            61  C8x C    30.9904  -17.3150
            62  C8x C    32.1998  -16.6169
            63  C8y C    32.2000  -15.2204
            64  C8x C    31.0044  -14.5301
            65  C8x C    29.7950  -15.2282
            66  O2a O    33.4180  -14.5171
            67  S4a S    33.4179  -13.1372
            68  O1d O    33.4179  -11.7407
            69  O1d O    32.0089  -13.1372
            70  O1d O    34.8017  -13.1371
            71  C8y C    40.6851  -21.5226
            72  C8y C    40.8299  -22.9025
            73  C8y C    42.1871  -23.1912
            74  N4x N    42.8810  -21.9896
            75  C8x C    41.9527  -20.9585
            76  C8x C    39.8954  -23.9401
            77  C8x C    40.3267  -25.2682
            78  C8x C    41.6839  -25.5569
            79  C8x C    42.6184  -24.5193
            80  C1b C    44.3152  -16.6201
            81  S2a S    44.3150  -15.2318
            82  C1a C    45.5112  -14.5410
            83  C6a C    47.9452  -21.5249
            84  O6a O    49.1457  -20.8318
            85  O6a O    47.9450  -22.9120
            86  C8y C    51.5752  -16.6177
            87  C8x C    52.7768  -17.3114
            88  C8x C    53.9861  -16.6131
            89  C8x C    53.9860  -15.2166
            90  C8x C    52.7845  -14.5230
            91  C8x C    51.5752  -15.2212
            92  C1c C    32.2073  -20.7900
            93  O1a O    30.9893  -21.4930
            94  C1a C    33.4142  -21.4870
BOND        98
            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

» Japanese version   » Back

DBGET integrated database retrieval system