KEGG   DRUG: D07143Help
Entry
D07143                      Drug                                   

Name
Melagatran (INN)
Formula
C22H31N5O4
Exact mass
429.2376
Mol weight
429.5126
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
ATC code: 
Target
thrombin inhibitor [HSA:2147] [KO:K01313]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04610  Complement and coagulation cascades
hsa04810  Regulation of actin cytoskeleton  
 
Interaction
Drug interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 B BLOOD AND BLOOD FORMING ORGANS
  B01 ANTITHROMBOTIC AGENTS
   B01A ANTITHROMBOTIC AGENTS
    B01AE Direct thrombin inhibitors
     B01AE04 Melagatran
      D07143  Melagatran (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases
   thrombin
    Melagatran
     D07143  Melagatran (INN)
BRITE hierarchy
Other DBs
CAS: 
159776-70-2
PubChem: 
PDB-CCD: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        31
            1   C1y C    31.2900  -18.7600
            2   C1x C    32.4800  -19.4600
            3   C1x C    32.4800  -20.8600
            4   C1x C    31.2900  -21.6300
            5   C1x C    30.0300  -20.8600
            6   C1x C    30.0300  -19.4600
            7   C8y C    20.0900  -18.7600
            8   C8x C    20.0900  -17.3600
            9   C8x C    21.2800  -16.6600
            10  C8y C    22.5400  -17.3600
            11  C8x C    22.5400  -18.7600
            12  C8x C    21.2800  -19.4600
            13  C2c C    18.8300  -19.4600
            14  N1a N    17.6400  -18.7600
            15  C1b C    23.7300  -16.6600
            16  N1b N    24.9900  -17.3600
            17  C5a C    26.1800  -16.6600
            18  N2a N    18.8300  -20.8600
            19  O5a O    26.1800  -15.2600
            20  C1y C    27.4400  -17.3600
            21  N1y N    28.8400  -17.3600
            22  C1x C    28.8400  -18.6200
            23  C1x C    27.5100  -18.6200
            24  C5a C    30.0300  -16.6600
            25  C1c C    31.2900  -17.3600
            26  N1b N    32.4800  -16.6600
            27  C1b C    33.6700  -17.3600
            28  C6a C    34.9300  -16.6600
            29  O6a O    36.1200  -17.3600
            30  O5a O    30.0300  -15.2600
            31  O6a O    34.9300  -15.2600
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13    7  13 1
            14   13  14 1
            15   10  15 1
            16   15  16 1
            17   16  17 1
            18   13  18 2
            19   17  19 2
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   20  23 1
            24   21  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   24  30 2
            31   28  31 2
            32   20  17 1 #Up
            33   25   1 1 #Down

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