KEGG   DRUG: D09929Help
Entry
D09929                      Drug                                   

Name
Maraciclatide (USAN/INN)
Formula
C72H120N20O21S3
Exact mass
1696.8099
Mol weight
1698.0396
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Diagnostic radio-pharmaceutical
Target
integrin alphav/beta3 (VNR) imaging agent [HSA:3685 3690] [KO:K06487 K06493]
  Pathway
hsa04510  Focal adhesion
hsa04512  ECM-receptor interaction
hsa04514  Cell adhesion molecules (CAMs)  
 
Other DBs
PubChem: 
LigandBox: 
KCF data Show

ATOM        116
            1   N1x N    28.3500  -20.5100
            2   C5x C    27.1600  -19.8100
            3   C5x C    24.6400  -24.0800
            4   C1y C    25.9000  -24.7800
            5   N1x N    25.9000  -26.1100
            6   C5x C    27.1600  -26.8100
            7   C1y C    33.2500  -24.7800
            8   N1x N    31.9900  -24.0800
            9   C1y C    27.1600  -28.2100
            10  N1x N    28.3500  -28.9100
            11  C5x C    29.6100  -28.2100
            12  C1x C    30.8000  -28.9100
            13  S2x S    31.9900  -28.2100
            14  O5x O    23.4500  -24.7800
            15  O5x O    28.3500  -26.1100
            16  C1b C    25.9000  -28.9100
            17  O5x O    29.6100  -26.8100
            18  N1x N    34.3700  -26.8100
            19  C1y C    34.3700  -28.2100
            20  C1x C    33.1800  -28.9100
            21  C5a C    35.5600  -28.9100
            22  N1b N    36.7500  -28.2100
            23  C1b C    37.9400  -28.9100
            24  C5x C    33.2500  -26.1100
            25  O5x O    32.0600  -26.8100
            26  C1b C    34.4400  -24.0800
            27  C8y C    34.4400  -22.6100
            28  C8x C    35.6300  -21.9100
            29  C8x C    35.6300  -20.5100
            30  C8x C    34.4400  -19.8100
            31  C8x C    33.2500  -20.5100
            32  C8x C    33.2500  -21.9100
            33  N1x N    24.6400  -22.6100
            34  C1y C    23.4500  -21.9100
            35  C5x C    23.4500  -20.5100
            36  N1x N    24.6400  -19.8100
            37  C1x C    25.8300  -20.5100
            38  C1b C    22.2600  -22.6100
            39  C1b C    21.0700  -21.9100
            40  C1b C    19.8800  -22.6100
            41  N1b N    18.6900  -21.9100
            42  O5x O    22.2600  -19.8100
            43  C1x C    27.1600  -24.0800
            44  S3x S    27.1600  -22.6100
            45  O5x O    27.1600  -18.4100
            46  C1y C    29.5400  -19.8100
            47  C5x C    30.7300  -20.5100
            48  N1x N    30.7300  -21.9100
            49  C1b C    29.5400  -18.4100
            50  C6a C    30.7300  -17.7100
            51  O6a O    31.9200  -18.4100
            52  O6a O    30.7300  -16.3100
            53  O5x O    31.9200  -19.8100
            54  C2c C    17.4300  -22.6100
            55  N1a N    16.2400  -21.9100
            56  N2a N    17.4300  -24.0800
            57  C1b C    24.6400  -28.2100
            58  C1b C    23.5200  -28.9100
            59  C1b C    22.2600  -28.2800
            60  N1b N    21.0700  -28.9100
            61  O5a O    35.5600  -30.3800
            62  C1b C    39.2000  -28.2100
            63  O2a O    40.3900  -28.9100
            64  C1b C    41.5800  -28.2800
            65  C1b C    42.8400  -28.9100
            66  O2a O    44.0300  -28.2800
            67  C1b C    44.0300  -26.8800
            68  C1b C    42.8400  -26.1800
            69  O2a O    41.5800  -26.8800
            70  C1b C    40.3200  -26.1800
            71  C1b C    39.1300  -26.8800
            72  N1b N    37.9400  -26.1800
            73  C5a C    37.9400  -24.8500
            74  C1b C    39.2000  -24.1500
            75  O5a O    36.7500  -24.1500
            76  O2a O    40.3900  -24.8500
            77  C1b C    41.5800  -24.1500
            78  C5a C    41.5800  -22.6800
            79  O5a O    42.8400  -21.9800
            80  N1a N    40.3200  -21.9800
            81  C1y C    29.5400  -22.6100
            82  C5x C    30.5900  -24.0800
            83  O5x O    29.4000  -24.7800
            84  C1x C    28.3500  -21.9100
            85  S3x S    28.3500  -23.3100
            86  C5a C    21.0700  -30.3100
            87  O5a O    19.8800  -31.0100
            88  C1b C    22.2600  -31.0100
            89  C1b C    22.2600  -32.4100
            90  C1b C    23.4500  -33.1100
            91  C5a C    24.6400  -32.4100
            92  N1b N    25.8300  -33.1100
            93  O5a O    24.6400  -31.0100
            94  C1b C    27.0200  -32.4100
            95  C1b C    28.2100  -33.1100
            96  C1c C    28.2100  -34.5100
            97  C1b C    29.4224  -35.2100
            98  C1b C    30.6179  -34.5196
            99  N1b N    31.8053  -35.2051
            100 C1d C    32.9965  -34.5171
            101 C2c C    34.1860  -35.2038
            102 C1a C    33.6965  -33.3047
            103 C1a C    32.2965  -33.3047
            104 N2b N    35.3761  -34.5165
            105 C1a C    34.1862  -36.6098
            106 O1b O    36.5662  -35.2035
            107 C1b C    26.9976  -35.2100
            108 C1b C    26.9976  -36.6100
            109 N1b N    28.2268  -37.3198
            110 C1d C    28.2268  -38.7198
            111 C1a C    26.8268  -38.7198
            112 C1a C    27.5268  -39.9322
            113 C2c C    29.4392  -39.4198
            114 N2b N    30.6789  -38.7039
            115 C1a C    29.4395  -40.8097
            116 O1b O    31.8797  -39.3972
BOND        118
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     7   8 1
            6     6   9 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10   12  13 1
            11    3  14 2
            12    6  15 2
            13    9  16 1 #Up
            14   11  17 2
            15   18  19 1
            16   19  20 1
            17   20  13 1
            18   19  21 1 #Down
            19   21  22 1
            20   22  23 1
            21    7  24 1
            22   24  18 1
            23   24  25 2
            24    7  26 1 #Up
            25   26  27 1
            26   27  28 2
            27   28  29 1
            28   29  30 2
            29   30  31 1
            30   31  32 2
            31   27  32 1
            32    3  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37   2 1
            38   34  38 1 #Up
            39   38  39 1
            40   39  40 1
            41   40  41 1
            42   35  42 2
            43    4  43 1 #Down
            44   43  44 1
            45    2  45 2
            46    1  46 1
            47   46  47 1
            48   47  48 1
            49   46  49 1 #Up
            50   49  50 1
            51   50  51 1
            52   50  52 2
            53   47  53 2
            54   41  54 1
            55   54  55 1
            56   54  56 2
            57   16  57 1
            58   57  58 1
            59   58  59 1
            60   59  60 1
            61   21  61 2
            62   23  62 1
            63   62  63 1
            64   63  64 1
            65   64  65 1
            66   65  66 1
            67   66  67 1
            68   67  68 1
            69   68  69 1
            70   69  70 1
            71   70  71 1
            72   71  72 1
            73   72  73 1
            74   73  74 1
            75   73  75 2
            76   74  76 1
            77   76  77 1
            78   77  78 1
            79   78  79 2
            80   78  80 1
            81   48  81 1
            82    8  82 1
            83   82  81 1
            84   82  83 2
            85   81  84 1 #Down
            86   84  85 1
            87   85  44 1
            88   60  86 1
            89   86  87 2
            90   86  88 1
            91   88  89 1
            92   89  90 1
            93   90  91 1
            94   91  92 1
            95   91  93 2
            96   92  94 1
            97   94  95 1
            98   95  96 1
            99   96  97 1
            100  97  98 1
            101  98  99 1
            102  99 100 1
            103 100 101 1
            104 100 102 1
            105 100 103 1
            106 101 104 2
            107 101 105 1
            108 104 106 1
            109  96 107 1
            110 107 108 1
            111 108 109 1
            112 109 110 1
            113 110 111 1
            114 110 112 1
            115 110 113 1
            116 113 114 2
            117 113 115 1
            118 114 116 1

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