KEGG   DRUG: Octreotide acetateHelp
Entry
D02250                      Drug                                   

Name
Octreotide acetate (JAN);
Octreotide diacetate;
Sandostatin (TN)
Formula
C49H66N10O10S2. (C2H4O2)2
Exact mass
1138.4827
Mol weight
1139.3433
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01588  Somatostatin receptor agonist
Remark
Therapeutic category: 2499
ATC code: H01CB02
Chemical structure group: DG00501
Product (DG00501): D02250<JP> D06495<US>
Efficacy
Antineoplastic, Antisecretory (hormone), Somatostatin receptor agonist
Target
SSTR2 [HSA:6752] [KO:K04218]
  Pathway
hsa04024  cAMP signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04971  Gastric acid secretion
Interaction
Drug interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 H SYSTEMIC HORMONAL PREPARATIONS, EXCL. SEX HORMONES AND INSULINS
  H01 PITUITARY AND HYPOTHALAMIC HORMONES AND ANALOGUES
   H01C HYPOTHALAMIC HORMONES
    H01CB Somatostatin and analogues
     H01CB02 Octreotide
      D02250  Octreotide acetate (JAN) <JP>
USP drug classification [BR:br08302]
 Hormonal Agents, Suppressant (Pituitary)
  Octreotide
   D02250  Octreotide acetate (JAN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  24  Hormones
   249  Miscellaneous
    2499  Others
     D02250  Octreotide acetate (JAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Somatostatin
    SSTR2
     D02250  Octreotide acetate (JAN) <JP>
Antineoplastics [br08340.html]
 D02250
BRITE hierarchy
Other DBs
PubChem: 7849309
LigandBox: D02250
LinkDB All DBs
KCF data Show

ATOM        79
            1   C8y C    35.5609  -22.8967
            2   C8x C    34.8601  -24.1115
            3   C8x C    35.5142  -25.3262
            4   C8x C    36.9158  -25.3262
            5   C8x C    37.6634  -24.1115
            6   C8y C    36.9626  -22.8967
            7   N4x N    37.3831  -21.5885
            8   C8x C    36.2617  -20.7475
            9   C8y C    35.1404  -21.5885
            10  N1b N    27.8519  -14.5336
            11  C1y C    29.0667  -15.2344
            12  C1x C    30.2814  -14.5336
            13  S3x S    31.4962  -15.2344
            14  S3x S    32.7109  -14.5336
            15  C1x C    33.9257  -15.2344
            16  C1y C    35.1404  -14.5336
            17  N1x N    36.3552  -15.2344
            18  C5x C    29.0667  -16.6828
            19  O5x O    27.8519  -17.3836
            20  C5x C    37.5699  -14.5336
            21  C1y C    38.7847  -15.2344
            22  O5x O    37.5699  -13.1320
            23  N1x N    38.7847  -16.6828
            24  C1c C    39.9994  -14.5336
            25  O1a O    41.2142  -15.2344
            26  C1a C    39.9994  -13.1320
            27  C5x C    37.5699  -17.3836
            28  C1y C    37.5699  -18.7852
            29  O5x O    36.3552  -16.6828
            30  N1x N    36.3552  -19.4861
            31  C5x C    35.1404  -18.7852
            32  C1y C    33.9257  -19.4861
            33  O5x O    35.1404  -17.3836
            34  N1x N    32.7109  -18.7852
            35  C5x C    31.4962  -19.4861
            36  C1y C    30.2814  -18.7852
            37  C1b C    29.0200  -19.4861
            38  N1x N    30.2814  -17.3369
            39  O5x O    31.4962  -20.8877
            40  C8y C    29.0200  -20.8877
            41  C5a C    35.1404  -13.1320
            42  O5a O    36.3552  -12.4312
            43  N1b N    33.9257  -12.4312
            44  C1c C    33.9257  -11.0762
            45  C1c C    32.7109  -10.3754
            46  C1b C    35.1404  -10.3754
            47  O1a O    36.3552  -11.0295
            48  C1a C    31.4962  -11.0762
            49  O1a O    32.7109   -8.9738
            50  C5a C    26.6372  -15.2344
            51  C1c C    25.4224  -14.5336
            52  O5a O    26.6372  -16.6361
            53  N1a N    25.4224  -13.1787
            54  C1b C    24.2077  -15.2344
            55  C8x C    27.8519  -21.5418
            56  C8x C    27.8519  -22.9434
            57  C8x C    29.0200  -23.6442
            58  C8x C    30.2347  -22.9434
            59  C8x C    30.2347  -21.5885
            60  C1b C    33.9257  -20.8877
            61  C1b C    38.7847  -19.4861
            62  C1b C    39.9994  -18.7385
            63  C1b C    41.2142  -19.4393
            64  C1b C    42.4289  -18.7385
            65  N1a N    43.6437  -19.4393
            66  C8y C    22.9929  -14.5803
            67  C8x C    22.9929  -13.1787
            68  C8x C    21.7782  -12.4779
            69  C8x C    20.5634  -13.1787
            70  C8x C    20.5634  -14.5803
            71  C8x C    21.7782  -15.2812
            72  C1a C    23.2823  -24.4307
            73  C6a C    24.4952  -23.7310
            74  O6a O    24.4952  -22.3315
            75  O6a O    25.7081  -24.4307
            76  C1a C    23.2823  -24.4307
            77  C6a C    24.4952  -23.7310
            78  O6a O    24.4952  -22.3315
            79  O6a O    25.7081  -24.4307
BOND        81
            1    36  38 1
            2    12  13 1
            3    35  39 2
            4    21  24 1
            5    37  40 1
            6     6   1 2
            7    16  41 1
            8    41  42 2
            9    41  43 1
            10   43  44 1
            11    6   7 1
            12   44  45 1
            13    7   8 1
            14   44  46 1
            15    8   9 2
            16   46  47 1
            17    9   1 1
            18   45  48 1
            19    1   2 1
            20   45  49 1
            21    2   3 2
            22   10  50 1
            23    3   4 1
            24   50  51 1
            25    4   5 2
            26   50  52 2
            27    5   6 1
            28   51  53 1
            29   16  17 1
            30   51  54 1
            31   24  25 1
            32   24  26 1
            33   11  18 1
            34   23  27 1
            35   13  14 1
            36   40  55 2
            37   55  56 1
            38   56  57 2
            39   57  58 1
            40   58  59 2
            41   59  40 1
            42   27  28 1
            43   32  60 1
            44   60   9 1
            45   18  19 2
            46   28  61 1
            47   27  29 2
            48   61  62 1
            49   18  38 1
            50   62  63 1
            51   28  30 1
            52   63  64 1
            53   11  12 1
            54   64  65 1
            55   30  31 1
            56   54  66 1
            57   17  20 1
            58   31  32 1
            59   14  15 1
            60   31  33 2
            61   20  21 1
            62   66  67 2
            63   67  68 1
            64   68  69 2
            65   69  70 1
            66   70  71 2
            67   71  66 1
            68   32  34 1
            69   10  11 1
            70   34  35 1
            71   20  22 2
            72   35  36 1
            73   15  16 1
            74   36  37 1
            75   21  23 1
            76   72  73 1
            77   73  74 2
            78   73  75 1
            79   76  77 1
            80   77  78 2
            81   77  79 1
BRACKET     1    21.3500  -25.0600   21.3500  -21.3500
            1    26.7400  -21.3500   26.7400  -25.0600
            1  2
 ORIGINAL  1   72  73  74  75
 REPEAT    1   76  77  78  79

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