KEGG   COMPOUND: C07306Help
Entry
C07306                      Compound                               

Name
Octreotide;
D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L- threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L- cysteinamide cyclic (2->7)-disulfide
Formula
C49H66N10O10S2
Exact mass
1018.4405
Mol weight
1019.2393
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Same as: 
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
      D00442  Octreotide (USAN/INN)
USP drug classification [BR:br08302]
 Hormonal Agents, Suppressant (Pituitary)
  Octreotide
   D00442  Octreotide (USAN/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Somatostatin
    somatostatin receptor
     Octreotide
      D00442  Octreotide (USAN/INN)
Antineoplastics [BR:br08308]
 Hormones and hormone antagonists
  Polypeptide hormone release suppression
   Octreotide
    D00442  Octreotide (USAN/INN)
 Miscellaneous agents
  Somatostatin analog
   Octreotide
    D00442  Octreotide (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 
83150-76-9
PubChem: 
NIKKAJI: 
KCF data Show

ATOM        71
            1   C8y C    28.5471  -22.7591
            2   C8x C    27.8410  -23.9662
            3   C8x C    28.5335  -25.1812
            4   C8x C    29.9318  -25.1890
            5   C8x C    30.6378  -23.9818
            6   C8y C    29.9454  -22.7669
            7   N4x N    30.3847  -21.4319
            8   C8x C    29.2508  -20.6073
            9   C8y C    28.1170  -21.4319
            10  N1b N    20.8593  -14.4148
            11  C1y C    22.0736  -15.1137
            12  C1x C    23.2877  -14.4148
            13  S3x S    24.5020  -15.1137
            14  S3x S    25.7163  -14.4148
            15  C1x C    26.9234  -15.1137
            16  C1y C    28.1375  -14.4148
            17  N1x N    29.3518  -15.1137
            18  C5x C    22.0736  -16.5257
            19  O5x O    20.8559  -17.2246
            20  C5x C    30.5701  -14.4163
            21  C1y C    31.7869  -15.1166
            22  O5x O    30.5718  -13.0114
            23  N1x N    31.7852  -16.5286
            24  C1c C    33.0052  -14.4192
            25  O1a O    34.2219  -15.1196
            26  C1a C    33.0069  -13.0143
            27  C5x C    30.5669  -17.2259
            28  C1y C    30.5652  -18.6237
            29  O5x O    29.3501  -16.5257
            30  N1x N    29.3467  -19.3353
            31  C5x C    28.1301  -18.6279
            32  C1y C    26.9117  -19.3324
            33  O5x O    28.1318  -17.2230
            34  N1x N    25.7020  -18.6251
            35  C5x C    24.4837  -19.3295
            36  C1y C    23.2669  -18.6222
            37  C1b C    22.0485  -19.3267
            38  N1x N    23.2686  -17.2173
            39  O5x O    24.4820  -20.7273
            40  C8y C    22.0468  -20.7244
            41  C5a C    28.1375  -13.0170
            42  O5a O    29.3481  -12.3181
            43  N1b N    26.9272  -12.3181
            44  C1c C    26.9272  -10.9204
            45  C1c C    25.7166  -10.2215
            46  C1b C    28.1375  -10.2215
            47  O1a O    29.3378  -10.9134
            48  C1a C    24.5061  -10.9204
            49  O1a O    25.7166   -8.8237
            50  C5a C    19.6498  -15.1154
            51  C1c C    18.4384  -14.4180
            52  O5a O    19.6516  -16.5132
            53  N1a N    18.4365  -13.0202
            54  C1b C    17.2287  -15.1186
            55  C8x C    20.8398  -21.4174
            56  C8x C    20.8381  -22.8151
            57  C8x C    22.0478  -23.5156
            58  C8x C    23.2591  -22.8180
            59  C8x C    23.2608  -21.4203
            60  C1b C    26.9082  -20.7302
            61  C1b C    31.7769  -19.3204
            62  C1b C    32.9861  -18.6191
            63  C1b C    34.1980  -19.3158
            64  C1b C    35.4071  -18.6146
            65  N1a N    36.6191  -19.3112
            66  C8y C    16.0173  -14.4212
            67  C8x C    16.0085  -13.0306
            68  C8x C    14.7970  -12.3334
            69  C8x C    13.5875  -13.0338
            70  C8x C    13.5894  -14.4316
            71  C8x C    14.8008  -15.1289
BOND        75
            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

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