KEGG   DRUG: PentagastrinHelp
Entry
D01631                      Drug                                   

Name
Pentagastrin (JAN/USAN/INN);
Peptavlon (TN)
Formula
C37H49N7O9S
Exact mass
767.3312
Mol weight
767.8915
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
ATC code: V04CG04
Efficacy
Diagnostic aid (gastric secretion indicator)
Target
CCKBR [HSA:887] [KO:K04195]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04971  Gastric acid secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 V VARIOUS
  V04 DIAGNOSTIC AGENTS
   V04C OTHER DIAGNOSTIC AGENTS
    V04CG Tests for gastric secretion
     V04CG04 Pentagastrin
      D01631  Pentagastrin (JAN/USAN/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Cholecystokinin
    CCKBR
     D01631  Pentagastrin (JAN/USAN/INN)
BRITE hierarchy
Other DBs
CAS: 5534-95-2
PubChem: 7848694
ChEBI: 31974
ChEMBL: CHEMBL1328
DrugBank: DB00183
LigandBox: D01631
NIKKAJI: J3.414B
LinkDB All DBs
KCF data Show

ATOM        54
            1   C1b C    22.2265  -19.6018
            2   C8y C    29.4226  -19.5808
            3   C8x C    29.4155  -20.9695
            4   C8x C    30.6147  -21.6699
            5   C8x C    31.8207  -20.9816
            6   C8x C    31.8278  -19.5929
            7   C8x C    30.6286  -18.8925
            8   C8y C    18.9090  -13.0558
            9   C8y C    20.2977  -13.0558
            10  C8x C    20.9921  -11.8532
            11  C8x C    20.2977  -10.6504
            12  C8x C    18.9090  -10.6504
            13  C8x C    18.2147  -11.8532
            14  C8y C    18.6269  -14.4099
            15  C8x C    19.8207  -15.1002
            16  N4x N    20.8463  -14.1779
            17  C1b C    13.8382  -17.5398
            18  C5a C    15.0375  -16.8454
            19  N1b N    16.2368  -17.5327
            20  C1c C    17.4361  -16.8384
            21  C5a C    18.6355  -17.5258
            22  N1b N    19.8348  -16.8315
            23  C1c C    21.0342  -17.5188
            24  C5a C    22.2335  -16.8245
            25  N1b N    23.4328  -17.5117
            26  C1c C    24.6321  -16.8173
            27  C5a C    25.8315  -17.5048
            28  N1b N    27.0308  -16.8104
            29  C1c C    28.2302  -17.4977
            30  C5a C    29.4294  -16.8034
            31  O5a O    15.0305  -15.4567
            32  C1b C    17.4292  -15.1037
            33  O5a O    18.6286  -18.9145
            34  C1b C    21.0272  -18.9075
            35  C1b C    24.6253  -14.8751
            36  O5a O    22.2265  -15.4357
            37  O5a O    25.8246  -18.8934
            38  C1b C    28.2232  -18.8864
            39  O5a O    29.4226  -15.4147
            40  N1a N    30.6288  -17.4977
            41  C6a C    25.8246  -14.1807
            42  O6a O    27.0240  -14.8682
            43  O6a O    25.8175  -12.7921
            44  S2a S    22.2222  -20.9905
            45  C1a C    23.4227  -21.6886
            46  C1b C    12.6319  -16.8525
            47  N1b N    11.4326  -17.5469
            48  C7a C    10.2332  -16.8595
            49  O7a O     9.0339  -17.5538
            50  C1d C     7.8346  -16.8665
            51  C1a C     6.6353  -17.5608
            52  O6a O    10.2303  -15.4708
            53  C1a C     8.5346  -15.6540
            54  C1a C     7.1346  -15.6540
BOND        56
            1    26  27 1
            2    15  16 1
            3    27  28 1
            4    16   9 1
            5    28  29 1
            6     8  14 1
            7    29  30 1
            8     3   4 1
            9     4   5 2
            10   18  31 2
            11    5   6 1
            12   20  32 1 #Up
            13   21  33 2
            14    6   7 2
            15   23  34 1 #Down
            16   26  35 1 #Up
            17    8   9 2
            18   24  36 2
            19   17  18 1
            20   27  37 2
            21    9  10 1
            22   29  38 1 #Down
            23   18  19 1
            24   30  39 2
            25   10  11 2
            26   30  40 1
            27   32  14 1
            28   34   1 1
            29   19  20 1
            30   35  41 1
            31   11  12 1
            32   41  42 1
            33   38   2 1
            34   20  21 1
            35   41  43 2
            36   12  13 2
            37    1  44 1
            38   21  22 1
            39   44  45 1
            40   17  46 1
            41   13   8 1
            42   46  47 1
            43   22  23 1
            44   47  48 1
            45    7   2 1
            46   48  49 1
            47   23  24 1
            48   49  50 1
            49   24  25 1
            50   50  51 1
            51    2   3 2
            52   48  52 2
            53   25  26 1
            54   14  15 2
            55   50  53 1
            56   50  54 1

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