KEGG   DRUG: Lopinavir
Entry
D01425                      Drug                                   

Name
Lopinavir (JAN/USP/INN)
Formula
C37H48N4O5
Exact mass
628.3625
Mol weight
628.8008
Structure
Simcomp
Class
Antiviral
 DG01647  HIV protease inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A substrate
Metabolizing enzyme inhibitor
 DG02852  CYP3A inhibitor
Remark
Same as: C12871
Product (mixture): D02498<JP/US>
Efficacy
Antiviral, HIV protease inhibitor
Comment
Component of Kaletra (TN)
Target
HIV protease [KO:K22599]
Metabolism
Enzyme: CYP3A [HSA:1576 1577 1551]
Interaction
CYP inhibition: CYP3A [HSA:1576 1577 1551]
Structure map
map07053  Anti-HIV agents
map07218  HIV protease inhibitors
Brite
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D01425
Other DBs
CAS: 192725-17-0
PubChem: 7848488
ChEBI: 31781
ChEMBL: CHEMBL729
DrugBank: DB01601
PDB-CCD: AB1[PDBj]
LigandBox: D01425
NIKKAJI: J1.543.461I
LinkDB
KCF data

ATOM        46
            1   C8x C    26.1306  -22.8115
            2   C8x C    25.4366  -24.0227
            3   C8x C    24.0406  -24.0271
            4   C8x C    23.3387  -22.8205
            5   C8y C    24.0328  -21.6093
            6   C8x C    25.4287  -21.6048
            7   C1b C    23.3276  -20.3970
            8   C8y C    33.0172  -18.9945
            9   O2a O    31.8060  -18.2933
            10  C1b C    30.5948  -18.9945
            11  C5a C    29.3836  -18.2933
            12  N1b N    28.1724  -18.9945
            13  C1c C    26.9612  -18.2933
            14  C1c C    25.7500  -18.9945
            15  C1b C    24.5388  -18.2933
            16  C1c C    23.3276  -18.9945
            17  N1b N    22.1164  -18.2933
            18  C5a C    20.9053  -18.9945
            19  C1c C    19.6941  -18.2933
            20  N1y N    18.4829  -18.9945
            21  C8y C    34.2300  -18.2962
            22  C8x C    35.4412  -18.9974
            23  C8x C    35.4395  -20.3970
            24  C8x C    34.2266  -21.0953
            25  C8y C    33.0155  -20.3941
            26  C1a C    34.2317  -16.8938
            27  C1a C    31.8002  -21.0938
            28  O5a O    29.3836  -16.8909
            29  C1b C    26.9612  -16.8909
            30  C8y C    25.7468  -16.1897
            31  C8x C    24.5407  -16.8902
            32  C8x C    23.3263  -16.1890
            33  C8x C    23.3263  -14.7866
            34  C8x C    24.5407  -14.0854
            35  C8x C    25.7553  -14.7866
            36  O1a O    25.7548  -20.3934
            37  O5a O    20.9053  -20.3970
            38  C1c C    19.6941  -16.4709
            39  C1a C    18.4796  -15.7697
            40  C1a C    20.9087  -15.7697
            41  C1x C    18.4846  -20.3941
            42  C1x C    17.2734  -21.0953
            43  C1x C    16.0605  -20.3970
            44  N1x N    16.0588  -18.9974
            45  C5x C    17.2700  -18.2962
            46  O5x O    17.2685  -16.8938
BOND        49
            1    21  22 1
            2    22  23 2
            3    23  24 1
            4    24  25 2
            5    25   8 1
            6    12  13 1
            7    21  26 1
            8    25  27 1
            9    13  14 1
            10   11  28 2
            11    5   7 1
            12   13  29 1 #Down
            13   14  15 1
            14   29  30 1
            15    1   2 2
            16   15  16 1
            17    2   3 1
            18   16  17 1
            19    8   9 1
            20   30  31 2
            21   31  32 1
            22   32  33 2
            23   33  34 1
            24   34  35 2
            25   35  30 1
            26   14  36 1 #Up
            27   16   7 1 #Down
            28   17  18 1
            29    3   4 2
            30   18  37 2
            31   18  19 1
            32   19  38 1 #Up
            33    9  10 1
            34   38  39 1
            35   19  20 1
            36   38  40 1
            37    4   5 1
            38   10  11 1
            39    5   6 2
            40   11  12 1
            41    6   1 1
            42   20  41 1
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   45  20 1
            48    8  21 2
            49   45  46 2

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