KEGG   DRUG: XimelagatranHelp
Entry
D01981                      Drug                                   

Name
Ximelagatran (JAN/USAN/INN);
Exanta (TN)
Formula
C24H35N5O5
Exact mass
473.2638
Mol weight
473.5652
Structure
Mol fileKCF fileDB searchJmolKegDraw
Class
Cardiovascular agent
 DG01511  Thrombin inhibitor
Unclassified
 DG01950  Antithrombotic agent
  DG01511  Thrombin inhibitor
Remark
ATC code: 
Activity
Antithrombotic
Comment
Active form of prodrug: Meragatran [DR:D07143]
Target
thrombin [HSA:2147] [KO:K01313]
  Pathway
Neuroactive ligand-receptor interaction
Complement and coagulation cascades
Regulation of actin cytoskeleton
Interaction
Drug interaction
Structure map
Antithrombosis agents
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 B BLOOD AND BLOOD FORMING ORGANS
  B01 ANTITHROMBOTIC AGENTS
   B01A ANTITHROMBOTIC AGENTS
    B01AE Direct thrombin inhibitors
     B01AE05 Ximelagatran
      D01981  Ximelagatran (JAN/USAN/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases
   thrombin
    Ximelagatran
     D01981  Ximelagatran (JAN/USAN/INN)
BRITE hierarchy
Other DBs
CAS: 
192939-46-1
PubChem: 
LigandBox: 
LinkDB All DBs
KCF data Show

ATOM        34
            1   C1y C    24.7956  -17.6345
            2   C1x C    24.7956  -19.0338
            3   C1x C    26.1950  -19.0338
            4   N1y N    26.1950  -17.6345
            5   C5a C    23.5837  -16.9348
            6   N1b N    22.3718  -17.6345
            7   C1b C    21.1599  -16.9348
            8   C8y C    19.9481  -17.6345
            9   O5a O    23.5837  -15.5354
            10  C8x C    18.7335  -16.9332
            11  C8x C    17.5216  -17.6329
            12  C8y C    17.5216  -19.0323
            13  C8x C    18.7362  -19.7335
            14  C8x C    19.9480  -19.0338
            15  C2c C    16.3096  -19.7378
            16  N1b N    15.0973  -19.0379
            17  O1b O    13.8850  -19.7378
            18  N2a N    16.3121  -21.1376
            19  C5a C    27.4127  -16.9383
            20  C1c C    28.6250  -17.6381
            21  N1b N    29.8372  -16.9383
            22  C1b C    31.0495  -17.6381
            23  O5a O    27.4157  -15.5385
            24  C1y C    28.6250  -19.0379
            25  C1x C    27.4141  -19.7370
            26  C1x C    27.4141  -21.1368
            27  C1x C    28.6263  -21.8367
            28  C1x C    29.8372  -21.1376
            29  C1x C    29.8372  -19.7378
            30  C7a C    32.2654  -16.9383
            31  O7a O    33.4777  -17.6381
            32  C1b C    34.6899  -16.9383
            33  O6a O    32.2663  -15.5385
            34  C1a C    35.9042  -17.6393
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     1   5 1 #Up
            6     5   6 1
            7     6   7 1
            8     7   8 1
            9     5   9 2
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    8  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   15  18 2
            20    4  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   19  23 2
            25   20  24 1 #Down
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   24  29 1
            32   22  30 1
            33   30  31 1
            34   31  32 1
            35   30  33 2
            36   32  34 1

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