KEGG   DRUG: Octreotide acetateHelp
Entry
D06495                      Drug                                   

Name
Octreotide acetate (USAN);
Sandostatin (TN)
Product
  Generic
Formula
C49H66N10O10S2. (C2H4O2)x
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01588  Somatostatin receptor agonist
Remark
ATC code: H01CB02
Chemical structure group: DG00501
Product (DG00501): D02250<JP> D06495<US>
Efficacy
Antisecretory (hormone), Somatostatin receptor agonist
  Disease
Acromegaly [DS:H01483]
Carcinoid tumors [DS:H00034]
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
      D06495  Octreotide acetate (USAN) <US>
USP drug classification [BR:br08302]
 Hormonal Agents, Suppressant (Pituitary)
  Octreotide
   D06495  Octreotide acetate (USAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Somatostatin
    SSTR2
     D06495  Octreotide acetate (USAN) <US>
Antineoplastics [br08340.html]
 D06495
BRITE hierarchy
Other DBs
CAS: 79517-01-4
PubChem: 47208151
ChEMBL: CHEMBL2000504
DrugBank: DB00104
LigandBox: D06495
NIKKAJI: J398.406K
LinkDB All DBs
KCF data Show

ATOM        75
            1   C8y C    31.8509  -22.8967
            2   C8x C    31.1501  -24.1115
            3   C8x C    31.8042  -25.3262
            4   C8x C    33.2058  -25.3262
            5   C8x C    33.9534  -24.1115
            6   C8y C    33.2526  -22.8967
            7   N4x N    33.6731  -21.5885
            8   C8x C    32.5517  -20.7475
            9   C8y C    31.4304  -21.5885
            10  N1b N    24.1419  -14.5336
            11  C1y C    25.3567  -15.2344
            12  C1x C    26.5714  -14.5336
            13  S3x S    27.7862  -15.2344
            14  S3x S    29.0009  -14.5336
            15  C1x C    30.2157  -15.2344
            16  C1y C    31.4304  -14.5336
            17  N1x N    32.6452  -15.2344
            18  C5x C    25.3567  -16.6828
            19  O5x O    24.1419  -17.3836
            20  C5x C    33.8599  -14.5336
            21  C1y C    35.0747  -15.2344
            22  O5x O    33.8599  -13.1320
            23  N1x N    35.0747  -16.6828
            24  C1c C    36.2894  -14.5336
            25  O1a O    37.5042  -15.2344
            26  C1a C    36.2894  -13.1320
            27  C5x C    33.8599  -17.3836
            28  C1y C    33.8599  -18.7852
            29  O5x O    32.6452  -16.6828
            30  N1x N    32.6452  -19.4861
            31  C5x C    31.4304  -18.7852
            32  C1y C    30.2157  -19.4861
            33  O5x O    31.4304  -17.3836
            34  N1x N    29.0009  -18.7852
            35  C5x C    27.7862  -19.4861
            36  C1y C    26.5714  -18.7852
            37  C1b C    25.3100  -19.4861
            38  N1x N    26.5714  -17.3369
            39  O5x O    27.7862  -20.8877
            40  C8y C    25.3100  -20.8877
            41  C5a C    31.4304  -13.1320
            42  O5a O    32.6452  -12.4312
            43  N1b N    30.2157  -12.4312
            44  C1c C    30.2157  -11.0762
            45  C1c C    29.0009  -10.3754
            46  C1b C    31.4304  -10.3754
            47  O1a O    32.6452  -11.0295
            48  C1a C    27.7862  -11.0762
            49  O1a O    29.0009   -8.9738
            50  C5a C    22.9272  -15.2344
            51  C1c C    21.7124  -14.5336
            52  O5a O    22.9272  -16.6361
            53  N1a N    21.7124  -13.1787
            54  C1b C    20.4977  -15.2344
            55  C8x C    24.1419  -21.5418
            56  C8x C    24.1419  -22.9434
            57  C8x C    25.3100  -23.6442
            58  C8x C    26.5247  -22.9434
            59  C8x C    26.5247  -21.5885
            60  C1b C    30.2157  -20.8877
            61  C1b C    35.0747  -19.4861
            62  C1b C    36.2894  -18.7385
            63  C1b C    37.5042  -19.4393
            64  C1b C    38.7189  -18.7385
            65  N1a N    39.9337  -19.4393
            66  C8y C    19.2829  -14.5803
            67  C8x C    19.2829  -13.1787
            68  C8x C    18.0682  -12.4779
            69  C8x C    16.8534  -13.1787
            70  C8x C    16.8534  -14.5803
            71  C8x C    18.0682  -15.2812
            72  C1a C    19.5723  -24.4307
            73  C6a C    20.7852  -23.7310
            74  O6a O    20.7852  -22.3315
            75  O6a O    21.9981  -24.4307
BOND        78
            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
BRACKET     1    17.7800  -25.2000   17.7800  -21.4900
            1    23.1700  -21.4900   23.1700  -25.2000
            1  x
 ORIGINAL  1   72  73  74  75
 REPEAT    1

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