KEGG   DRUG: Nirmatrelvir
Entry
D12244                      Drug                                   
Name
Nirmatrelvir (JAN/USAN);
PF-07321332
Formula
C23H32F3N5O4
Exact mass
499.2406
Mol weight
499.5265
Structure
Class
Antiviral
 DG03174  Anti-SARS-CoV-2 agent
Remark
Product (mixture): D12269<JP/US>
Efficacy
Antiviral
Comment
Treatment of SARS-CoV-2 infection
Target
SARS coronavirus 3C-like proteinase [KO:K25015]
  Pathway
ko03230  Viral genome structure
ko05171  Coronavirus disease - COVID-19
Brite
Drug groups [BR:br08330]
 Antiviral
  DG03174  Anti-SARS-CoV-2 agent
   D12244  Nirmatrelvir
Antimicrobials [BR:br08307]
 Antivirals
  Polyprotein cleavage inhibitor
   SARS-CoV 3C protease inhibitor
    D12244  Nirmatrelvir (JAN/USAN)
Other DBs
CAS: 2628280-40-8
ChEBI: 170007
PDB-CCD: ZGW[PDBj]
LinkDB
KCF data

ATOM        35
            1   N1y N    16.9289  -16.0195
            2   C1x C    15.8096  -15.1800
            3   C1y C    16.2293  -13.8509
            4   C1y C    17.6284  -13.8509
            5   C1y C    18.0481  -15.1800
            6   C1z C    16.9289  -12.6617
            7   C1a C    17.6284  -11.4725
            8   C1a C    16.2293  -11.4725
            9   C5a C    19.2373  -15.8796
            10  N1b N    20.4266  -15.1800
            11  O5a O    19.2373  -17.2786
            12  C1c C    21.6158  -15.8796
            13  C1b C    22.8750  -15.1800
            14  C3b C    21.6158  -17.2786
            15  N3a N    21.6158  -18.6777
            16  C1y C    24.0642  -15.8796
            17  C5x C    24.2740  -17.2786
            18  N1x N    25.6731  -17.5585
            19  C1x C    26.3727  -16.2993
            20  C1x C    25.3933  -15.2500
            21  O5x O    23.2247  -18.1880
            22  C5a C    16.9289  -17.4185
            23  C1c C    15.7396  -18.1181
            24  O5a O    18.1880  -18.1181
            25  N1b N    14.5504  -17.4185
            26  C1d C    15.7396  -19.5172
            27  C1a C    14.5504  -20.2167
            28  C1a C    16.9988  -20.2167
            29  C1a C    15.7396  -20.9162
            30  C5a C    13.3612  -18.1181
            31  C1d C    12.1720  -17.4185
            32  O5a O    13.3612  -19.5172
            33  X   F    10.9828  -18.1181
            34  X   F    12.1720  -16.0195
            35  X   F    10.9128  -16.7190
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   3 1
            8     6   7 1
            9     6   8 1
            10    5   9 1 #Up
            11    9  10 1
            12    9  11 2
            13   12  10 1 #Up
            14   12  13 1
            15   12  14 1
            16   14  15 3
            17   16  13 1 #Down
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   16  20 1
            23   17  21 2
            24    1  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   23  26 1 #Down
            29   26  27 1
            30   26  28 1
            31   26  29 1
            32   25  30 1
            33   30  31 1
            34   30  32 2
            35   31  33 1
            36   31  34 1
            37   31  35 1

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