KEGG   COMPOUND: C21551
Entry
C21551                      Compound                               
Name
Melagatran
Formula
C22H31N5O4
Exact mass
429.2376
Mol weight
429.5126
Structure
Remark
Same as: D07143
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)
Drug groups [BR:br08330]
 Blood modifier agent
  DG01950  Antithrombotic agent
   DG01511  Thrombin inhibitor
    D07143  Melagatran
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Serine peptidases
    F2
     D07143  Melagatran (INN)
Prodrugs [br08324.html]
 D07143
Other DBs
CAS: 159776-70-2
PubChem: 336445189
PDB-CCD: MEL[PDBj]
LinkDB
KCF data

ATOM        31
            1   C1y C    23.0393  -16.4975
            2   C1x C    24.2323  -17.1993
            3   C1x C    24.2323  -18.6028
            4   C1x C    23.0393  -19.3748
            5   C1x C    21.7761  -18.6028
            6   C1x C    21.7761  -17.1993
            7   C8y C    11.8109  -16.4975
            8   C8x C    11.8109  -15.0940
            9   C8x C    13.0039  -14.3922
            10  C8y C    14.2671  -15.0940
            11  C8x C    14.2671  -16.4975
            12  C8x C    13.0039  -17.1993
            13  C2c C    10.5477  -17.1993
            14  N1a N     9.3547  -16.4975
            15  C1b C    15.4601  -14.3922
            16  N1b N    16.7233  -15.0940
            17  C5a C    17.9163  -14.3922
            18  N2a N    10.5477  -18.6028
            19  O5a O    17.9163  -12.9887
            20  C1y C    19.1795  -15.0940
            21  N1y N    20.5831  -15.0940
            22  C1x C    20.5831  -16.3572
            23  C1x C    19.1797  -16.3572
            24  C5a C    21.7761  -14.3922
            25  C1c C    23.0393  -15.0940
            26  N1b N    24.2323  -14.3922
            27  C1b C    25.4253  -15.0940
            28  C6a C    26.6885  -14.3922
            29  O6a O    27.8815  -15.0940
            30  O5a O    21.7761  -12.9887
            31  O6a O    26.6885  -12.9887
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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