KEGG   COMPOUND: C04931
Entry
C04931                      Compound                               
Name
Argatroban;
(2R,4R)-4-Methyl-1[Nalpha-[(3-methyl-1,2,3,4-tetrahydro-8-quinolinyl)sulfonyl]-L-arginyl]-2-piperadinecarboxylic acid
Formula
C23H36N6O5S
Exact mass
508.2468
Mol weight
508.64
Structure
Remark
ATC code: B01AE03
Drug group: DG00163
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 B BLOOD AND BLOOD FORMING ORGANS
  B01 ANTITHROMBOTIC AGENTS
   B01A ANTITHROMBOTIC AGENTS
    B01AE Direct thrombin inhibitors
     B01AE03 Argatroban
      C04931  Argatroban
Drug groups [BR:br08330]
 Blood modifier agent
  DG01950  Antithrombotic agent
   DG01511  Thrombin inhibitor
    DG00163  Argatroban
     C04931  Argatroban
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00163  Argatroban
     C04931  Argatroban
Other DBs
CAS: 74863-84-6
PubChem: 7475
PDB-CCD: 15U[PDBj] MIT[PDBj]
NIKKAJI: J69.894F
LinkDB
KCF data

ATOM        35
            1   C8y C    25.9711  -20.7854
            2   C8y C    24.7592  -20.0804
            3   C8y C    25.9652  -22.1894
            4   N1x N    27.1887  -20.0863
            5   S4a S    24.7652  -18.6881
            6   C8x C    23.5475  -20.7854
            7   C8x C    24.7592  -22.8826
            8   C1x C    27.1771  -22.8885
            9   C1x C    28.4004  -20.7970
            10  N1b N    25.9711  -17.9948
            11  O3c O    23.5592  -17.9890
            12  O3c O    26.1109  -19.4680
            13  C8x C    23.5475  -22.1894
            14  C1y C    28.3947  -22.2010
            15  C1c C    25.9711  -16.6024
            16  C1a C    29.5947  -22.9001
            17  C5a C    27.1828  -15.9033
            18  C1b C    24.7652  -15.9033
            19  N1y N    28.3888  -16.6024
            20  O5a O    27.1828  -14.5110
            21  C1b C    23.5592  -16.5966
            22  C1y C    29.5889  -15.9033
            23  C1x C    28.4471  -17.9890
            24  C1b C    22.3533  -15.8975
            25  C1x C    30.7949  -16.6024
            26  C6a C    29.5889  -14.5110
            27  C1x C    29.5830  -18.6881
            28  N1b N    21.1473  -16.5966
            29  C1y C    30.7949  -17.9948
            30  O6a O    30.7949  -13.8119
            31  O6a O    28.3771  -13.8119
            32  C2c C    19.9413  -15.8975
            33  C1a C    32.0006  -18.6939
            34  N1a N    18.7296  -16.5908
            35  N2a N    19.9413  -14.4993
BOND        37
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    5  12 2
            12    6  13 1
            13    8  14 1
            14   10  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 1
            21   19  22 1
            22   19  23 1
            23   21  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   26  30 1
            30   26  31 2
            31   28  32 1
            32   29  33 1 #Down
            33   32  34 1
            34   32  35 2
            35    7  13 2
            36    9  14 1
            37   27  29 1

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