KEGG   DRUG: Eritoran sodium
Entry
D09573                      Drug                                   

Name
Eritoran sodium (JAN)
Formula
C66H126N2O19P2. xNa
Structure
Simcomp
Remark
Chemical structure group: DG01426
Efficacy
Anti-inflammatory, Toll-like receptor antagonist
Comment
See Eritoran tetrasodium [DR:D04043]
Target
TLR4 (CD284) [HSA:7099] [KO:K10160]
  Pathway
hsa04620  Toll-like receptor signaling pathway
Brite
Target-based classification of drugs [BR:br08310]
 Cytokines and receptors
  Pattern recognition receptors
   Toll-like receptors
    TLR4 (CD284)
     D09573  Eritoran sodium (JAN)
Other DBs
PubChem: 124490313
LigandBox: D09573
LinkDB
KCF data

ATOM        90
            1   C1y C    16.1000  -29.2600
            2   C1y C    16.1000  -30.6600
            3   C1y C    17.2900  -31.3600
            4   C1y C    18.5500  -30.6600
            5   C1y C    18.5500  -29.2600
            6   O2x O    17.2900  -28.5600
            7   C1b C    14.9100  -28.5600
            8   O2a O    14.9100  -27.1600
            9   C1a C    13.7200  -26.4600
            10  O2b O    14.9100  -31.3600
            11  P1b P    13.7200  -30.6600
            12  O1c O    12.4600  -29.9600
            13  O1c O    14.4200  -29.4700
            14  O1c O    13.0200  -31.8500
            15  O2a O    17.2900  -32.7600
            16  C1b C    16.1000  -33.4600
            17  C1b C    14.9100  -32.7600
            18  C1c C    13.7200  -33.4600
            19  C1b C    12.5300  -32.7600
            20  C1b C    11.3400  -33.4600
            21  O2a O    13.7200  -34.8600
            22  C1a C    12.5300  -35.5600
            23  C1b C    10.1500  -32.7600
            24  C1b C     8.9600  -33.4600
            25  C1b C     7.7700  -32.7600
            26  C1b C     6.5800  -33.4600
            27  C1a C     5.3900  -32.7600
            28  N1b N    19.7400  -31.3600
            29  C5a C    19.7400  -32.7600
            30  O5a O    18.5500  -33.4600
            31  C1b C    20.9300  -33.4600
            32  C1b C    22.1200  -32.7600
            33  C1b C    23.3100  -33.4600
            34  C1b C    24.5000  -32.7600
            35  C1b C    25.6900  -33.4600
            36  C1b C    26.8800  -32.7600
            37  C1b C    28.0700  -33.4600
            38  C1b C    29.2600  -32.7600
            39  C1b C    30.4500  -33.4600
            40  C2b C    31.6400  -32.7600
            41  C2b C    33.0400  -32.7600
            42  C1b C    34.2300  -33.4600
            43  C1b C    35.4200  -32.7600
            44  C1b C    36.6100  -33.4600
            45  C1b C    37.8000  -32.7600
            46  C1b C    38.9900  -33.4600
            47  C1a C    40.1800  -32.7600
            48  O2a O    19.7400  -28.5600
            49  C1b C    21.0000  -29.2600
            50  C1y C    22.1900  -28.4900
            51  C1y C    23.3800  -29.1900
            52  C1y C    24.5700  -28.4900
            53  C1y C    24.5700  -27.0900
            54  C1y C    23.3800  -26.3900
            55  O2x O    22.1900  -27.0900
            56  O2b O    23.3800  -24.9900
            57  P1b P    22.1900  -24.2900
            58  O1c O    20.9300  -23.5900
            59  O1c O    22.8900  -23.1000
            60  O1c O    21.4900  -25.5500
            61  N1b N    25.7600  -26.3900
            62  C5a C    26.9500  -27.0900
            63  C1b C    28.1400  -26.3900
            64  C5a C    29.4000  -27.0900
            65  C1b C    30.5900  -26.3200
            66  O5a O    26.9500  -28.4900
            67  O5a O    29.4000  -28.4900
            68  C1b C    32.9700  -26.3200
            69  C1b C    34.1600  -27.0200
            70  C1b C    35.3500  -26.3200
            71  C1b C    36.5400  -27.0200
            72  C1b C    37.7300  -26.3200
            73  C1b C    38.9200  -27.0200
            74  C1b C    40.1100  -26.3200
            75  C1b C    41.3000  -27.0200
            76  C1b C    31.7800  -27.0200
            77  C1a C    42.4900  -26.3200
            78  O2a O    25.7853  -29.1851
            79  C1b C    25.7853  -30.5851
            80  C1b C    26.9807  -31.2754
            81  C1b C    28.1639  -30.5925
            82  C1b C    29.3572  -31.2817
            83  C1b C    30.5457  -30.5957
            84  C1b C    31.7363  -31.2833
            85  C1b C    32.9262  -30.5965
            86  C1b C    34.1160  -31.2838
            87  C1b C    35.3063  -30.5967
            88  C1a C    36.4960  -31.2839
            89  O1a O    23.3800  -30.5900
            90  Z   Na   44.0300  -30.7300
BOND        90
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     7   8 1
            9     8   9 1
            10    2  10 1 #Down
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   11  14 1
            15    3  15 1 #Up
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   18  21 1 #Down
            22   21  22 1
            23   20  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28    4  28 1 #Down
            29   28  29 1
            30   29  30 2
            31   29  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   40  41 2
            42   41  42 1
            43   42  43 1
            44   43  44 1
            45   44  45 1
            46   45  46 1
            47   46  47 1
            48    5  48 1 #Up
            49   48  49 1
            50   50  49 1 #Up
            51   50  51 1
            52   51  52 1
            53   52  53 1
            54   53  54 1
            55   54  55 1
            56   50  55 1
            57   54  56 1 #Down
            58   56  57 1
            59   57  58 1
            60   57  59 2
            61   57  60 1
            62   53  61 1 #Down
            63   61  62 1
            64   62  63 1
            65   63  64 1
            66   64  65 1
            67   62  66 2
            68   64  67 2
            69   68  69 1
            70   69  70 1
            71   70  71 1
            72   71  72 1
            73   72  73 1
            74   73  74 1
            75   74  75 1
            76   68  76 1
            77   76  65 1
            78   75  77 1
            79   52  78 1 #Up
            80   78  79 1
            81   79  80 1
            82   80  81 1
            83   81  82 1
            84   82  83 1
            85   83  84 1
            86   84  85 1
            87   85  86 1
            88   86  87 1
            89   87  88 1
            90   51  89 1 #Down
BRACKET     1    43.3300  -31.2200   43.3300  -29.9600
            1    45.2900  -29.9600   45.2900  -31.2200
            1  x
 ORIGINAL  1   90
 REPEAT    1

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