KEGG   DRUG: Indium In 111 pentetreotide
Entry
D02108                      Drug                                   
Name
Indium In 111 pentetreotide (USP);
OctreoScan (TN)
Product
OCTREOSCAN (Curium US LLC)
Formula
C63H83N13O19S2. In. H
Exact mass
1505.4487
Mol weight
1506.3648
Structure
Simcomp
Remark
Therapeutic category: 4300
ATC code: V09IB01
Product: D02108<JP/US>
Efficacy
Diagnostic aid, Radioactive agent
Target
SSTR2 [HSA:6752] [KO:K04218]
SSTR3 [HSA:6753] [KO:K04219]
SSTR5 [HSA:6755] [KO:K04221]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04971  Gastric acid secretion
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 V VARIOUS
  V09 DIAGNOSTIC RADIOPHARMACEUTICALS
   V09I TUMOUR DETECTION
    V09IB Indium (111In) compounds
     V09IB01 Indium (111In) pentetreotide
      D02108  Indium In 111 pentetreotide (USP) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  43  Radioactive drugs
   430  Radioactive drugs
    4300  Radioactive drugs
     D02108  Indium In 111 pentetreotide (USP)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Somatostatin
    SSTR2
     D02108  Indium In 111 pentetreotide (USP) <JP/US>
    SSTR3
     D02108  Indium In 111 pentetreotide (USP) <JP/US>
    SSTR5
     D02108  Indium In 111 pentetreotide (USP) <JP/US>
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D02108
Other DBs
CAS: 139096-04-1
PubChem: 7849169
LigandBox: D02108
KCF data

ATOM        98
            1   O6a O    15.4284   -6.9529
            2   C6a C    15.4212   -8.2780
            3   O6a O    19.5942   -9.6737
            4   C6a C    19.5871  -10.9918
            5   O6a O    12.5242   -9.6808
            6   C6a C    12.5171  -10.9989
            7   O6a O    15.3861  -15.4114 #-
            8   C6a C    14.0679  -15.4114
            9   C1b C    13.1303  -14.4739
            10  N1c N    13.8001  -13.3250
            11  C1b C    13.1445  -12.1760
            12  C1b C    13.8141  -11.0270
            13  C1b C    11.7135  -12.2677
            14  O6a O    14.5754  -12.2535 #-
            15  O5a O    16.7183  -15.4043
            16  C5a C    18.0363  -15.4043
            17  C1b C    18.9738  -14.4669
            18  N1c N    18.3043  -13.3179
            19  C1b C    18.9598  -12.1689
            20  C1b C    18.2900  -11.0201
            21  N1c N    16.0556  -11.7248
            22  C1b C    20.3906  -12.2606
            23  O6a O    17.4230  -12.2466 #-
            24  O6a O    13.5597  -16.6364
            25  C1b C    16.1050   -9.6808
            26  O6a O    14.6740   -9.4764 #-
            27  C8y C    28.7492  -25.2819
            28  C8x C    28.0795  -26.4238
            29  C8x C    28.7357  -27.5734
            30  C8x C    30.0615  -27.5743
            31  C8x C    30.7241  -26.4324
            32  C8y C    30.0750  -25.2896
            33  N4x N    30.4854  -24.0202
            34  C8x C    29.4166  -23.2462
            35  C8y C    28.3410  -24.0202
            36  N1b N    21.4749  -17.3873
            37  C1y C    22.6239  -18.0498
            38  C5x C    22.6239  -19.3822
            39  O5x O    21.4715  -20.0448
            40  C5x C    30.6603  -20.0462
            41  C1y C    30.6586  -21.3642
            42  O5x O    29.5088  -19.3822
            43  N1x N    29.5054  -22.0395
            44  C5x C    28.3540  -21.3684
            45  C1y C    27.2009  -22.0367
            46  O5x O    28.3557  -20.0433
            47  N1x N    26.0565  -21.3656
            48  C5x C    24.9034  -22.0338
            49  C1y C    23.7519  -21.3627
            50  C1b C    22.5988  -22.0309
            51  N1x N    23.7536  -20.0376
            52  O5x O    24.9017  -23.3589
            53  C8y C    22.5971  -23.3560
            54  C5a C    20.3306  -18.0515
            55  C1c C    19.1845  -17.3905
            56  O5a O    20.3324  -19.3697
            57  N1b N    19.1826  -16.0653
            58  C1b C    18.0400  -18.0547
            59  C8x C    21.4554  -24.0127
            60  C8x C    21.4537  -25.3309
            61  C8x C    22.5982  -25.9949
            62  C8x C    23.7441  -25.3338
            63  C8x C    23.7458  -24.0156
            64  C1b C    27.1974  -23.3618
            65  C1b C    31.8051  -22.0246
            66  N1x N    31.8056  -19.3834
            67  C1b C    32.9492  -21.3598
            68  C1b C    34.0957  -22.0202
            69  C1b C    35.2396  -21.3625
            70  N1a N    36.3861  -22.0158
            71  C1y C    31.7943  -18.0638
            72  C5x C    30.6436  -17.4112
            73  C1c C    32.9340  -17.3917
            74  C1a C    34.0847  -18.0446
            75  O1a O    32.9226  -16.0664
            76  N1x N    29.5039  -18.0764
            77  O5x O    30.6324  -16.0859
            78  C1y C    28.3532  -17.4235
            79  C1x C    27.2135  -18.0958
            80  S3x S    26.0628  -17.4428
            81  C1x C    23.7686  -17.3865
            82  S3x S    24.9144  -18.0481
            83  C5a C    28.3420  -16.1054
            84  O5a O    29.4815  -15.4332
            85  N1b N    27.1911  -15.4525
            86  C1c C    27.1800  -14.1274
            87  C1c C    26.0291  -13.4815
            88  C1b C    28.3195  -13.4621
            89  O1a O    29.4704  -14.1151
            90  O1a O    26.0179  -12.1564
            91  C1a C    24.8896  -14.1467
            92  C8y C    18.0419  -19.3729
            93  C8x C    16.8984  -20.0279
            94  C8x C    16.9003  -21.3530
            95  C8x C    18.0464  -22.0070
            96  C8x C    19.1907  -21.3498
            97  C8x C    19.1889  -20.0247
            98  Z   In   15.2084  -13.3836 #3+
BOND        101
            1    18  22 1
            2    22   4 1
            3    11  12 1
            4     4  23 1
            5    12  21 1
            6     8  24 2
            7    21  25 1
            8    25   2 1
            9    10  13 1
            10    2  26 1
            11   13   6 1
            12    6  14 1
            13    7   8 1
            14    3   4 2
            15   15  16 2
            16    8   9 1
            17   16  17 1
            18   17  18 1
            19    9  10 1
            20   18  19 1
            21    1   2 2
            22   19  20 1
            23   10  11 1
            24   35  27 1
            25   73  74 1
            26   27  28 1
            27   73  75 1
            28   28  29 2
            29   72  76 1
            30   36  54 1
            31   72  77 2
            32   29  30 1
            33   76  78 1
            34   54  55 1
            35   78  79 1
            36   30  31 2
            37   79  80 1
            38   54  56 2
            39   37  81 1
            40   31  32 1
            41   81  82 1
            42   80  82 1
            43   55  57 1
            44   78  83 1
            45   55  58 1
            46   83  84 2
            47   37  38 1
            48   83  85 1
            49   53  59 2
            50   85  86 1
            51   59  60 1
            52   86  87 1
            53   60  61 2
            54   86  88 1
            55   61  62 1
            56   88  89 1
            57   62  63 2
            58   87  90 1
            59   63  53 1
            60   87  91 1
            61   40  41 1
            62   45  64 1
            63   64  35 1
            64   38  39 2
            65   41  65 1
            66   40  42 2
            67   38  51 1
            68   41  43 1
            69   43  44 1
            70   44  45 1
            71   44  46 2
            72   45  47 1
            73   36  37 1
            74   47  48 1
            75   48  49 1
            76   49  50 1
            77   40  66 1
            78   58  92 1
            79   49  51 1
            80   65  67 1
            81   48  52 2
            82   67  68 1
            83   50  53 1
            84   92  93 2
            85   93  94 1
            86   94  95 2
            87   95  96 1
            88   96  97 2
            89   97  92 1
            90   68  69 1
            91   32  27 2
            92   69  70 1
            93   32  33 1
            94   66  71 1
            95   33  34 1
            96   71  72 1
            97   34  35 2
            98   71  73 1
            99   57  16 1
            100  20  21 1
            101   5   6 2

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