KEGG   DRUG: D07475Help
Entry
D07475                      Drug                                   

Name
Atosiban acetate;
Tractocile (TN)
Formula
C43H67N11O12S2. C2H4O2
Exact mass
1053.4623
Mol weight
1054.2405
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Antihyperlipidemic
Target
oxytocin receptor antagonist [HSA:5021] [KO:K04229]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction  
 
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Oxytocin
    oxytocin receptor
     Atosiban acetate
      D07475  Atosiban acetate
BRITE hierarchy
Other DBs
PubChem: 
LigandBox: 
KCF data Show

ATOM        72
            1   C1y C    11.4100  -18.4800
            2   N1x N    11.4100  -17.1500
            3   C1x C    12.5300  -19.1800
            4   C5x C    12.5300  -16.5200
            5   S3x S    13.6500  -18.4800
            6   C1y C    12.5300  -15.1900
            7   O5x O    13.6500  -17.1500
            8   S3x S    14.7700  -19.1800
            9   N1x N    11.4100  -14.5600
            10  C1x C    15.9600  -18.4800
            11  C5x C    11.4100  -13.2300
            12  C1x C    17.0800  -19.1800
            13  C1y C    13.3700  -12.5300
            14  O5x O    10.2900  -12.6000
            15  C5x C    18.2000  -18.4800
            16  N1x N    15.2600  -13.3000
            17  C1c C    13.3700  -10.8500
            18  N1x N    19.3200  -19.1800
            19  O5x O    18.2000  -17.1500
            20  C5x C    17.0800  -12.5300
            21  C1a C    12.2500  -10.1500
            22  C1y C    20.4400  -18.4800
            23  C1y C    19.3200  -13.3000
            24  O5x O    17.0800  -11.2700
            25  C5x C    20.4400  -17.1500
            26  C1c C    20.6500  -12.6000
            27  N1x N    19.3200  -16.5200
            28  O5x O    21.6300  -16.5200
            29  C1b C    21.8400  -13.2300
            30  C1a C    22.9600  -12.5300
            31  C1b C    13.6500  -14.5600
            32  C5a C    14.7700  -15.1900
            33  N1a N    15.9600  -14.5600
            34  O5a O    14.7700  -16.5200
            35  O1a O    14.5600  -10.1500
            36  N1y N    10.2900  -20.4400
            37  C1y C    10.7100  -21.7000
            38  C5a C    10.2900  -19.1800
            39  C1x C     8.9600  -20.5100
            40  C1x C     9.6600  -22.4700
            41  O5a O     9.1700  -18.4800
            42  C1x C     8.6100  -21.7000
            43  C5a C    11.8300  -22.3300
            44  N1b N    12.9500  -21.7000
            45  O5a O    11.8300  -23.6600
            46  C1c C    14.0700  -22.3300
            47  C5a C    14.0700  -23.6600
            48  N1b N    15.2600  -24.2900
            49  O5a O    12.9500  -24.2900
            50  C1b C    16.3800  -23.6600
            51  C5a C    17.5700  -24.3600
            52  N1a N    18.7600  -23.6600
            53  O5a O    17.5700  -25.7600
            54  C1b C    15.2600  -21.7000
            55  C1b C    16.3800  -22.3300
            56  C1b C    17.5000  -21.7000
            57  N1a N    18.6900  -22.4000
            58  C1b C    21.6300  -19.1800
            59  C8y C    22.7500  -18.4800
            60  C8x C    23.8700  -19.1100
            61  C8x C    22.7500  -17.1500
            62  C8x C    24.9900  -18.4800
            63  C8x C    23.8700  -16.5200
            64  C8y C    24.9900  -17.1500
            65  O2a O    26.1100  -16.5200
            66  C1b C    27.3000  -17.2200
            67  C1a C    28.5600  -16.5200
            68  C1a C    20.5800  -11.2000
            69  C6a C    33.0400  -20.3700
            70  C1a C    34.2524  -21.0700
            71  O6a O    31.8276  -21.0700
            72  O6a O    33.0400  -18.9700
BOND        73
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   20  24 2
            24   22  25 1
            25   23  26 1
            26   23  27 1
            27   25  28 2
            28   26  29 1
            29   29  30 1
            30   25  27 1
            31   31  32 1
            32   32  33 1
            33   32  34 2
            34    6  31 1 #Up
            35   17  35 1 #Up
            36   36  37 1
            37   36  38 1
            38   36  39 1
            39   37  40 1
            40   38  41 2
            41   39  42 1
            42   40  42 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   47  49 2
            49   48  50 1
            50   50  51 1
            51   51  52 1
            52   51  53 2
            53   37  43 1 #Down
            54    1  38 1 #Up
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   46  54 1 #Up
            59   58  59 1
            60   59  60 2
            61   59  61 1
            62   60  62 1
            63   61  63 2
            64   62  64 2
            65   64  65 1
            66   63  64 1
            67   65  66 1
            68   66  67 1
            69   22  58 1 #Up
            70   26  68 1 #Up
            71   69  70 1
            72   69  71 1
            73   69  72 2

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