KEGG   DRUG: Deldeprevir sodium
Entry
D10394                      Drug                                   

Name
Deldeprevir sodium (USAN);
Neceprevir sodium
Formula
C45H55F2N6O8S2. Na
Exact mass
932.3389
Mol weight
933.0702
Structure
Simcomp
Class
Antiviral
 DG02001  NS3/4A inhibitor
Remark
Chemical structure group: DG01816
Efficacy
Antiviral, Protease inhibitor
Comment
Treatment of hepatitis C
Target
HCV NS3/4A protease [KO:K22273 K22274]
  Pathway
ko05160  Hepatitis C
Other DBs
CAS: 1298053-61-8
PubChem: 172232487
LinkDB
KCF data

ATOM        64
            1   C1x C    16.4845  -11.7370
            2   C1x C    15.0871  -11.7370
            3   C1y C    14.3884  -12.9247
            4   C5x C    15.0871  -14.1125
            5   O5x O    16.4845  -14.1125
            6   C1y C    20.8163  -14.3920
            7   C2x C    21.3054  -12.9247
            8   C2x C    20.6067  -11.7370
            9   N1y N    14.3884  -15.3003
            10  C1y C    15.0871  -16.5579
            11  C5x C    16.4845  -16.5579
            12  N1x N    17.3928  -15.3003
            13  C1x C    12.9910  -15.5797
            14  C1y C    12.8513  -16.9771
            15  C1x C    14.1788  -17.5360
            16  O5x O    17.1133  -17.6758
            17  C1z C    19.6984  -15.3003
            18  C1x C    21.0259  -15.7195
            19  C5a C    19.6984  -16.7675
            20  O5a O    18.5106  -17.3963
            21  N1b N    20.9560  -17.3963 #-
            22  S4a S    22.1438  -16.7675
            23  O3c O    23.1918  -17.3963
            24  O3c O    22.1438  -15.3003
            25  C1y C    23.2617  -15.9989
            26  C1x C    24.6591  -15.8592
            27  C1x C    23.8206  -14.7413
            28  O2a O    11.6635  -17.6758
            29  C8y C    11.6635  -19.0731
            30  C8y C    10.6155  -19.7020
            31  C8y C    10.6155  -21.0993
            32  N5x N    11.6635  -21.7980
            33  C8y C    12.8513  -21.0993
            34  C8x C    12.8513  -19.7020
            35  C8x C     9.3579  -19.0731
            36  C8x C     8.1701  -19.7020
            37  C8y C     8.1701  -21.0993
            38  C8y C     9.3579  -21.7980
            39  C1a C     9.3579  -23.1255
            40  O2a O     6.9824  -21.7980
            41  C1a C     5.7946  -21.0993
            42  C8y C    14.1089  -21.7980
            43  C8x C    14.5980  -23.0556
            44  S2x S    15.9954  -23.0556
            45  C8y C    16.4146  -21.7980
            46  N5x N    15.2268  -20.9596
            47  C1a C    18.6504  -21.7980
            48  C1c C    17.4626  -21.0993
            49  C1a C    17.4626  -19.7020
            50  C1b C    12.9212  -12.9247
            51  C5a C    12.2225  -11.7370
            52  N1y N    10.8251  -11.7370
            53  O5a O    12.9212  -10.4793
            54  C1x C    10.1264  -10.4793
            55  C1z C     8.7291  -10.4793
            56  C1x C     8.0304  -11.7370
            57  C1x C     8.7291  -12.9247
            58  C1x C    10.1264  -12.9247
            59  X   F     9.4278   -9.2916
            60  C1x C    19.1395  -11.7370
            61  C1x C    18.4408  -10.4793
            62  C1x C    17.1831  -10.4793
            63  X   F     7.3291  -10.4793
            64  Z   Na   22.3300  -20.5100 #+
BOND        70
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     6   7 1 #Down
            6     7   8 2
            7     4   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11    9  13 1
            12   13  14 1
            13   14  15 1
            14   10  15 1
            15   11  16 2
            16    6  17 1
            17   17  18 1
            18   18   6 1
            19   17  12 1 #Up
            20   17  19 1 #Down
            21   19  20 2
            22   19  21 1
            23   21  22 1
            24   22  23 2
            25   22  24 2
            26   22  25 1
            27   26  27 1
            28   27  25 1
            29   25  26 1
            30   14  28 1 #Up
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   29  34 1
            38   30  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   31  38 1
            43   38  39 1
            44   37  40 1
            45   40  41 1
            46   33  42 1
            47   42  43 2
            48   43  44 1
            49   44  45 1
            50   45  46 2
            51   42  46 1
            52   47  48 1
            53   48  45 1
            54   48  49 1
            55    3  50 1 #Up
            56   50  51 1
            57   51  52 1
            58   51  53 2
            59   52  54 1
            60   54  55 1
            61   55  56 1
            62   56  57 1
            63   57  58 1
            64   52  58 1
            65   55  59 1
            66    8  60 1
            67   60  61 1
            68    1  62 1
            69   62  61 1
            70   55  63 1

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