KEGG   DRUG: EdotreotideHelp
Entry
D03955                      Drug                                   

Name
Edotreotide (USAN/INN)
Formula
C65H92N14O18S2
Exact mass
1420.6155
Mol weight
1421.639
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Efficacy
Diagnostic aid
Comment
Diagnosis and staging of tumors expressing somatostatin receptors
Brite
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D03955
BRITE hierarchy
Other DBs
CAS: 204318-14-9
PubChem: 47205942
ChEMBL: CHEMBL408350
LigandBox: D03955
LinkDB All DBs
KCF data Show

ATOM        99
            1   C1y C    18.8300  -16.6600
            2   C5x C    18.8300  -17.9900
            3   N1x N    19.9500  -18.6900
            4   S3x S    21.1400  -16.6600
            5   C1x C    19.9500  -16.0300
            6   C1x C    23.4500  -16.6600
            7   S3x S    22.2600  -16.0300
            8   O5x O    24.6400  -18.6900
            9   O5x O    25.7600  -17.9900
            10  N1x N    25.7600  -16.6600
            11  C1y C    24.6400  -16.0300
            12  C5x C    26.8800  -18.6900
            13  N1x N    28.1400  -17.9900
            14  C1y C    28.1400  -16.6600
            15  C5x C    26.8800  -16.0300
            16  C5x C    24.6400  -20.0200
            17  N1x N    25.7600  -20.6500
            18  C1y C    26.8800  -20.0200
            19  N1x N    22.2600  -20.0200
            20  C1y C    23.4500  -20.6500
            21  C1y C    19.9500  -20.0200
            22  C5x C    21.1400  -20.6500
            23  C5a C    24.6400  -14.7000
            24  O5a O    25.7600  -14.0000
            25  N1b N    23.5200  -14.0000
            26  C1c C    23.5200  -12.6700
            27  C1b C    24.6400  -11.9700
            28  C1c C    22.3300  -11.9700
            29  O1a O    25.7600  -12.6700
            30  C1a C    21.2100  -12.6700
            31  O1a O    22.3300  -10.6400
            32  O5x O    26.8800  -14.7000
            33  C1c C    29.2600  -16.0300
            34  C1a C    30.3800  -16.6600
            35  O1a O    29.2600  -14.7000
            36  C1b C    28.0700  -20.6500
            37  C1b C    29.1900  -20.0200
            38  C1b C    30.3100  -20.6500
            39  C1b C    31.4300  -20.0200
            40  N1a N    32.5500  -20.6500
            41  C1b C    23.4500  -22.0500
            42  O5x O    21.1400  -22.0500
            43  C1b C    18.8300  -20.6500
            44  C8y C    18.8300  -22.0500
            45  C8x C    17.7100  -22.6800
            46  C8x C    17.7100  -24.0100
            47  C8y C    18.8300  -24.7100
            48  C8x C    19.9500  -24.0100
            49  C8x C    19.9500  -22.6800
            50  O1a O    18.8300  -26.0400
            51  O5x O    17.7100  -18.6900
            52  N1b N    17.7100  -16.0300
            53  C5a C    16.5200  -16.6600
            54  C1c C    15.4000  -16.0300
            55  O5a O    16.5200  -17.9900
            56  C1b C    14.2800  -16.6600
            57  C8y C    14.2800  -17.9900
            58  C8x C    13.0900  -18.6900
            59  C8x C    13.0900  -20.0200
            60  C8x C    14.2800  -20.6500
            61  C8x C    15.4000  -20.0200
            62  C8x C    15.4000  -18.6900
            63  C8y C    24.6400  -22.7500
            64  C8y C    25.1300  -24.0800
            65  C8y C    26.5300  -24.0800
            66  N4x N    26.9500  -22.6800
            67  C8x C    25.7600  -21.9100
            68  C8x C    24.4300  -25.2700
            69  C8x C    25.1300  -26.4600
            70  C8x C    26.5300  -26.4600
            71  C8x C    27.2300  -25.2700
            72  N1b N    15.4000  -14.6300
            73  C5a C    16.5900  -13.9300
            74  O5a O    17.7800  -14.6300
            75  C1b C    16.5900  -12.5300
            76  N1y N    15.4000  -11.8300
            77  C1x C    14.4900  -13.5800
            78  C1x C    13.3000  -13.5800
            79  N1y N    13.0900  -12.3200
            80  C1x C    11.8300  -11.8300
            81  C1x C    11.8300  -10.7100
            82  C1x C    17.2900  -11.1300
            83  C1x C    17.2900   -9.8000
            84  N1y N    16.1000   -9.4500
            85  C1x C    15.8200   -8.1900
            86  C1x C    14.6300   -8.1900
            87  N1y N    13.5800   -9.8000
            88  C1b C    17.2900   -8.7500
            89  C6a C    18.4800   -9.4500
            90  O6a O    19.6700   -8.7500
            91  O6a O    18.4800  -10.8500
            92  C6a C    10.7100  -12.3200
            93  C1b C    11.9000  -13.0200
            94  O6a O     9.5200  -13.0200
            95  O6a O    10.7100  -10.9200
            96  C1b C    12.3900   -9.1000
            97  C6a C    12.3900   -7.7000
            98  O6a O    13.5800   -7.0000
            99  O6a O    11.2000   -7.0000
BOND        104
            1     1   2 1
            2     2   3 1
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     4   7 1
            7    10  11 1
            8     6  11 1
            9     9  12 2
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   10  15 1
            14    8  16 2
            15   16  17 1
            16   17  18 1
            17   18  12 1
            18   19  20 1
            19   16  20 1
            20    3  21 1
            21   21  22 1
            22   19  22 1
            23   11  23 1
            24   23  24 2
            25   23  25 1
            26   25  26 1
            27   26  27 1 #Up
            28   26  28 1
            29   27  29 1
            30   28  30 1
            31   28  31 1 #Up
            32   15  32 2
            33   14  33 1
            34   33  34 1
            35   33  35 1
            36   18  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   20  41 1
            42   22  42 2
            43   21  43 1
            44   43  44 1
            45   44  45 2
            46   45  46 1
            47   46  47 2
            48   47  48 1
            49   48  49 2
            50   44  49 1
            51   47  50 1
            52    2  51 2
            53    1  52 1
            54   52  53 1
            55   53  54 1
            56   53  55 2
            57   54  56 1
            58   56  57 1
            59   57  58 2
            60   58  59 1
            61   59  60 2
            62   60  61 1
            63   61  62 2
            64   57  62 1
            65   41  63 1
            66   63  64 1
            67   64  65 2
            68   65  66 1
            69   66  67 1
            70   63  67 2
            71   64  68 1
            72   68  69 2
            73   69  70 1
            74   70  71 2
            75   65  71 1
            76   54  72 1
            77   72  73 1
            78   73  74 2
            79   73  75 1
            80   75  76 1
            81   80  81 1
            82   81  87 1
            83   77  78 1
            84   82  83 1
            85   83  84 1
            86   78  79 1
            87   84  85 1
            88   85  86 1
            89   79  80 1
            90   86  87 1
            91   77  76 1
            92   82  76 1
            93   88  89 1
            94   88  84 1
            95   89  90 1
            96   89  91 2
            97   92  93 1
            98   93  79 1
            99   92  94 1
            100  92  95 2
            101  87  96 1
            102  96  97 1
            103  97  98 1
            104  97  99 2

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