KEGG   COMPOUND: C21556
Entry
C21556                      Compound                               
Name
Dabigatran
Formula
C25H25N7O3
Exact mass
471.2019
Mol weight
471.51
Structure
Remark
Same as: D09707
Brite
Drug groups [BR:br08330]
 Blood modifier agent
  DG01950  Antithrombotic agent
   DG01511  Thrombin inhibitor
    DG00164  Dabigatran
     D09707  Dabigatran
   DG03320  Direct oral anticoagulant (DOAC)
    DG00164  Dabigatran
     D09707  Dabigatran
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00164  Dabigatran
    D09707  Dabigatran
Target-based classification of drugs [BR:br08310]
 Peptidases and inhibitors
  Serine peptidases
   Chymotrypsin family
    F2a
     D09707  Dabigatran (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D09707
Prodrugs [br08324.html]
 D09707
Prodrugs [br08324.html]
 C21556
Other DBs
CAS: 211914-51-1
PubChem: 336445194
PDB-CCD: 4CC[PDBj]
LinkDB
KCF data

ATOM        35
            1   O6a O    28.7084  -15.1267
            2   C6a C    27.5181  -14.4265
            3   C1b C    26.3278  -15.1267
            4   C1b C    25.1375  -14.4265
            5   N1c N    23.9472  -15.1267
            6   C5a C    22.7568  -14.4265
            7   C8y C    21.5665  -15.1267
            8   O5a O    22.7568  -13.0261
            9   C8x C    20.3062  -14.4265
            10  C8y C    19.1159  -15.1267
            11  C8y C    19.1159  -16.5270
            12  C8x C    20.3062  -17.2272
            13  C8x C    21.5665  -16.5270
            14  O6a O    27.5181  -13.0261
            15  N5x N    17.7856  -14.7066
            16  C8y C    16.9454  -15.8268
            17  N4y N    17.7856  -17.0172
            18  C1a C    17.3655  -18.3475
            19  C1b C    15.6150  -15.8268
            20  N1b N    14.8448  -17.0872
            21  C8y C    13.4445  -17.0872
            22  C8x C    12.7443  -15.8268
            23  C8x C    11.3439  -15.8268
            24  C8y C    10.6437  -17.0172
            25  C8x C    11.3439  -18.2775
            26  C8x C    12.7443  -18.2775
            27  C2c C     9.2434  -17.0172
            28  N1a N     8.5432  -18.2775
            29  N2a N     8.5432  -15.8268
            30  C8y C    23.9472  -16.5270
            31  N5x N    22.7568  -17.2272
            32  C8x C    22.7568  -18.6276
            33  C8x C    23.9472  -19.3277
            34  C8x C    25.1375  -18.6276
            35  C8x C    25.1375  -17.2272
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    7  13 1
            14    2  14 2
            15   10  15 1
            16   15  16 2
            17   16  17 1
            18   11  17 1
            19   17  18 1
            20   16  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   24  27 1
            30   27  28 1
            31   27  29 2
            32    5  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   30  35 1

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