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
Target
glycoprotein alphaIIb/beta3 (GPIIb/IIIa) receptor antagonist [HSA:3674 3690] [KO:K06476 K06493]
  Pathway
hsa04510  Focal adhesion
hsa04512  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

» Japanese version   » Back

DBGET integrated database retrieval system