KEGG   COMPOUND: C21556Help
Entry
C21556                      Compound                               

Name
Dabigatran
Formula
C25H25N7O3
Exact mass
471.2019
Mol weight
471.5111
Structure
Mol fileKCF fileDB search
Remark
Same as: D09707
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Serine peptidases
    F2
     D09707  Dabigatran (USAN/INN)
Prodrugs [br08324.html]
 D09707
BRITE hierarchy
Other DBs
CAS: 211914-51-1
PubChem: 336445194
ChEMBL: CHEMBL48361
PDB-CCD: 4CC[PDBj]
LinkDB All DBs
KCF data Show

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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