KEGG   COMPOUND: C21558
Entry
C21558                      Compound                               
Name
Temsavir;
BMS-626529
Formula
C24H23N7O4
Exact mass
473.1812
Mol weight
473.4839
Structure
Remark
Same as: D10734
Brite
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG01860  Temsavir
    D10734  Temsavir
 Transporter substrate
  DG01665  ABCB1 substrate
   DG01860  Temsavir
    D10734  Temsavir
  DG01913  ABCG2 substrate
   DG01860  Temsavir
    D10734  Temsavir
 Transporter inhibitor
  DG02862  ABCG2 inhibitor
   DG01860  Temsavir
    D10734  Temsavir
  DG02865  SLCO1B1 inhibitor
   DG01860  Temsavir
    D10734  Temsavir
  DG02907  SLCO1B3 inhibitor
   DG01860  Temsavir
    D10734  Temsavir
Antimicrobials [BR:br08307]
 Antivirals
  Entry, fusion or uncoating inhibitor
   HIV gp41/gp120
    D10734  Temsavir (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10734
 Drug transporters
  D10734
Prodrugs [br08324.html]
 D10734
Prodrugs [br08324.html]
 C21558
Other DBs
CAS: 701213-36-7
PubChem: 336445196
PDB-CCD: 83J[PDBj]
LinkDB
KCF data

ATOM        35
            1   N5x N    14.5786  -15.7645
            2   C8x C    15.7650  -16.4624
            3   C8y C    17.0211  -15.7645
            4   C8y C    17.0211  -14.3688
            5   C8y C    15.7650  -13.6709
            6   C8y C    14.5786  -14.3688
            7   C8y C    17.9982  -13.3918
            8   C8x C    17.4399  -12.1356
            9   N4x N    16.0441  -12.2752
            10  N4y N    13.3922  -13.6709
            11  C8x C    13.1828  -12.2752
            12  N5x N    11.8569  -11.9960
            13  C8y C    11.1590  -13.2522
            14  N5x N    12.1360  -14.2292
            15  C1a C     9.7632  -13.2522
            16  O2a O    18.2075  -16.4624
            17  C1a C    18.2075  -17.8582
            18  C5a C    19.3939  -13.5313
            19  O5a O    20.3709  -12.6939
            20  C5a C    20.0918  -14.9969
            21  O5a O    19.1148  -15.9739
            22  N1y N    21.4177  -15.3458
            23  C1x C    21.7667  -16.6718
            24  C1x C    23.1624  -17.0207
            25  N1y N    24.1394  -16.0437
            26  C1x C    23.7905  -14.7177
            27  C1x C    22.3948  -14.2990
            28  C8x C    24.8373  -18.6956
            29  C8y C    25.8841  -17.7186
            30  C5a C    25.4654  -16.3926
            31  C8x C    25.2560  -20.0914
            32  C8x C    26.5820  -20.4403
            33  C8x C    27.5590  -19.3935
            34  C8x C    27.2101  -18.0675
            35  O5a O    26.4424  -15.4156
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17   13  15 1
            18    3  16 1
            19   16  17 1
            20    7  18 1
            21   18  19 2
            22   18  20 1
            23   20  21 2
            24   20  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
            31   28  29 2
            32   29  30 1
            33   25  30 1
            34   28  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   29  34 1
            39   30  35 2

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