KEGG   DRUG: D05267Help
Entry
D05267                      Drug                                   

Name
Orbofiban acetate (USAN)
Formula
(C17H23N5O4. C2H4O2)4. H2O
Exact mass
1702.7951
Mol weight
1703.8056
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Antithrombotic, Platelet aggregation inhibitor
Remark
Drug group: 
Target
glycoprotein alphaIIb/beta3 (GPIIb/IIIa) receptor antagonist [HSA:3674 3690] [KO:K06476 K06493]
  Pathway
Focal adhesion
ECM-receptor interaction
Brite
Target-based classification of drugs [BR:br08310]
 Others
  Cell adhesion molecules (CAMs)
   glycoprotein alpha IIb/beta3 (GPIIb/IIIa) receptor
    Orbofiban
     D05267  Orbofiban acetate (USAN)
BRITE hierarchy
Other DBs
CAS: 
165800-05-5
PubChem: 
LigandBox: 
KCF data Show

ATOM        121
            1   C8y C    21.9745  -16.8102
            2   C8x C    21.9745  -18.2112
            3   C8x C    23.1878  -18.9116
            4   C8y C    24.4012  -18.2112
            5   C8x C    24.4012  -16.8102
            6   C8x C    23.1878  -16.1096
            7   C2c C    20.7613  -16.1096
            8   N1y N    25.6331  -18.9227
            9   N1a N    19.5648  -16.8006
            10  N2a N    20.7612  -14.7089
            11  C1x C    26.0986  -20.2786
            12  C1x C    27.5269  -20.3173
            13  C1y C    27.9385  -18.8793
            14  C5x C    26.7647  -18.0651
            15  C5a C    30.3608  -18.8793
            16  N1b N    29.1496  -18.1800
            17  O5x O    26.7344  -16.6433
            18  N1b N    31.5606  -18.1865
            19  O5a O    30.3608  -20.2787
            20  C1b C    32.7501  -18.8734
            21  C1b C    33.9384  -18.1872
            22  C7a C    35.1274  -18.8738
            23  O7a O    36.3160  -18.1874
            24  C1b C    37.5047  -18.8739
            25  O6a O    35.1275  -20.2786
            26  C1a C    38.6935  -18.1875
            27  C6a C    35.8377  -15.8368
            28  C1a C    37.0525  -16.5401
            29  O6a O    34.6287  -16.5401
            30  O6a O    35.8377  -14.4361
            31  O0  O    39.0687  -21.7090
            32  C8y C    21.9745  -16.8102
            33  C8x C    21.9745  -18.2112
            34  C8x C    23.1878  -18.9116
            35  C8y C    24.4012  -18.2112
            36  C8x C    24.4012  -16.8102
            37  C8x C    23.1878  -16.1096
            38  N1y N    25.6331  -18.9227
            39  C1x C    26.0986  -20.2786
            40  C1x C    27.5269  -20.3173
            41  C1y C    27.9385  -18.8793
            42  C5x C    26.7647  -18.0651
            43  O5x O    26.7344  -16.6433
            44  N1b N    29.1496  -18.1800
            45  C5a C    30.3608  -18.8793
            46  N1b N    31.5606  -18.1865
            47  C1b C    32.7501  -18.8734
            48  C1b C    33.9384  -18.1872
            49  C7a C    35.1274  -18.8738
            50  O7a O    36.3160  -18.1874
            51  C1b C    37.5047  -18.8739
            52  C1a C    38.6935  -18.1875
            53  O6a O    35.1275  -20.2786
            54  O5a O    30.3608  -20.2787
            55  C2c C    20.7613  -16.1096
            56  N1a N    19.5648  -16.8006
            57  N2a N    20.7612  -14.7089
            58  C6a C    35.8377  -15.8368
            59  C1a C    37.0525  -16.5401
            60  O6a O    34.6287  -16.5401
            61  O6a O    35.8377  -14.4361
            62  C8y C    21.9745  -16.8102
            63  C8x C    21.9745  -18.2112
            64  C8x C    23.1878  -18.9116
            65  C8y C    24.4012  -18.2112
            66  C8x C    24.4012  -16.8102
            67  C8x C    23.1878  -16.1096
            68  N1y N    25.6331  -18.9227
            69  C1x C    26.0986  -20.2786
            70  C1x C    27.5269  -20.3173
            71  C1y C    27.9385  -18.8793
            72  C5x C    26.7647  -18.0651
            73  O5x O    26.7344  -16.6433
            74  N1b N    29.1496  -18.1800
            75  C5a C    30.3608  -18.8793
            76  N1b N    31.5606  -18.1865
            77  C1b C    32.7501  -18.8734
            78  C1b C    33.9384  -18.1872
            79  C7a C    35.1274  -18.8738
            80  O7a O    36.3160  -18.1874
            81  C1b C    37.5047  -18.8739
            82  C1a C    38.6935  -18.1875
            83  O6a O    35.1275  -20.2786
            84  O5a O    30.3608  -20.2787
            85  C2c C    20.7613  -16.1096
            86  N1a N    19.5648  -16.8006
            87  N2a N    20.7612  -14.7089
            88  C6a C    35.8377  -15.8368
            89  C1a C    37.0525  -16.5401
            90  O6a O    34.6287  -16.5401
            91  O6a O    35.8377  -14.4361
            92  C8y C    21.9745  -16.8102
            93  C8x C    21.9745  -18.2112
            94  C8x C    23.1878  -18.9116
            95  C8y C    24.4012  -18.2112
            96  C8x C    24.4012  -16.8102
            97  C8x C    23.1878  -16.1096
            98  N1y N    25.6331  -18.9227
            99  C1x C    26.0986  -20.2786
            100 C1x C    27.5269  -20.3173
            101 C1y C    27.9385  -18.8793
            102 C5x C    26.7647  -18.0651
            103 O5x O    26.7344  -16.6433
            104 N1b N    29.1496  -18.1800
            105 C5a C    30.3608  -18.8793
            106 N1b N    31.5606  -18.1865
            107 C1b C    32.7501  -18.8734
            108 C1b C    33.9384  -18.1872
            109 C7a C    35.1274  -18.8738
            110 O7a O    36.3160  -18.1874
            111 C1b C    37.5047  -18.8739
            112 C1a C    38.6935  -18.1875
            113 O6a O    35.1275  -20.2786
            114 O5a O    30.3608  -20.2787
            115 C2c C    20.7613  -16.1096
            116 N1a N    19.5648  -16.8006
            117 N2a N    20.7612  -14.7089
            118 C6a C    35.8377  -15.8368
            119 C1a C    37.0525  -16.5401
            120 O6a O    34.6287  -16.5401
            121 O6a O    35.8377  -14.4361
BOND        120
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     7   9 1
            10    7  10 2
            11    8  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    8  14 1
            16   15  16 1
            17   13  16 1 #Up
            18   14  17 2
            19   15  18 1
            20   15  19 2
            21   18  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   22  25 2
            27   24  26 1
            28   27  28 1
            29   27  29 1
            30   27  30 2
            31   32  33 2
            32   33  34 1
            33   34  35 2
            34   35  36 1
            35   36  37 2
            36   32  37 1
            37   32  55 1
            38   35  38 1
            39   55  56 1
            40   55  57 2
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   41  42 1
            45   38  42 1
            46   45  44 1
            47   41  44 1 #Up
            48   42  43 2
            49   45  46 1
            50   45  54 2
            51   46  47 1
            52   47  48 1
            53   48  49 1
            54   49  50 1
            55   50  51 1
            56   49  53 2
            57   51  52 1
            58   58  59 1
            59   58  60 1
            60   58  61 2
            61   62  63 2
            62   63  64 1
            63   64  65 2
            64   65  66 1
            65   66  67 2
            66   62  67 1
            67   62  85 1
            68   65  68 1
            69   85  86 1
            70   85  87 2
            71   68  69 1
            72   69  70 1
            73   70  71 1
            74   71  72 1
            75   68  72 1
            76   75  74 1
            77   71  74 1 #Up
            78   72  73 2
            79   75  76 1
            80   75  84 2
            81   76  77 1
            82   77  78 1
            83   78  79 1
            84   79  80 1
            85   80  81 1
            86   79  83 2
            87   81  82 1
            88   88  89 1
            89   88  90 1
            90   88  91 2
            91   92  93 2
            92   93  94 1
            93   94  95 2
            94   95  96 1
            95   96  97 2
            96   92  97 1
            97   92 115 1
            98   95  98 1
            99  115 116 1
            100 115 117 2
            101  98  99 1
            102  99 100 1
            103 100 101 1
            104 101 102 1
            105  98 102 1
            106 105 104 1
            107 101 104 1 #Up
            108 102 103 2
            109 105 106 1
            110 105 114 2
            111 106 107 1
            112 107 108 1
            113 108 109 1
            114 109 110 1
            115 110 111 1
            116 109 113 2
            117 111 112 1
            118 118 119 1
            119 118 120 1
            120 118 121 2
BRACKET     1    17.9200  -20.7900   17.9200  -13.7900
            1    40.5300  -13.7900   40.5300  -20.7900
            1  4
 ORIGINAL  1    1   2   3   4   5   6   8  11  12  13  14  17  16  15  18  20
            1   21  22  23  24  26  25  19   7   9  10  27  28  29  30
 REPEAT    1   32  33  34  35  36  37  38  39  40  41  42  43  44  45  46  47
            1   48  49  50  51  52  53  54  55  56  57  58  59  60  61  62  63
            1   64  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79
            1   80  81  82  83  84  85  86  87  88  89  90  91  92  93  94  95
            1   96  97  98  99 100 101 102 103 104 105 106 107 108 109 110 111
            1  112 113 114 115 116 117 118 119 120 121

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