KEGG   DRUG: D06297Help
Entry
D06297                      Drug                                   

Name
Vicriviroc maleate (USAN)
Formula
C28H38F3N5O2. C4H4O4
Exact mass
649.3087
Mol weight
649.701
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Antiviral, CCR5 antagonist, treatment of autoimmune conditions
Target
chemokine receptor 5 (CCR5) antagonist [HSA:1234] [KO:K04180]
  Pathway
hsa04060  Cytokine-cytokine receptor interaction
hsa04062  Chemokine signaling pathway
hsa04144  Endocytosis  
 
Structure map
Anti-HIV agents
Brite
Target-based classification of drugs [BR:br08310]
 Cytokine receptors
  Chemokine receptors
   chemokine receptor 5 (CCR5)
    Vicriviroc
     D06297  Vicriviroc maleate (USAN)
Antiinfectives [BR:br08307]
 Antivirals
  Anti-HIV agents
   Entry / fusion inhibitor
    chemokine receptor 5 inhibitor(CCR5) antagonist
     Vicriviroc
      D06297  Vicriviroc maleate (USAN)
BRITE hierarchy
Other DBs
CAS: 
599179-03-0
PubChem: 
LigandBox: 
KCF data Show

ATOM        46
            1   C8x C    23.3800  -22.4000
            2   N5x N    23.3800  -21.0000
            3   N5x N    24.5700  -23.1000
            4   C8y C    24.5700  -20.3000
            5   C8y C    25.8300  -22.4000
            6   C8y C    25.8300  -21.0000
            7   C1a C    27.0200  -23.1000
            8   C1a C    24.5700  -18.9000
            9   C5a C    27.0200  -20.3000
            10  N1y N    28.2100  -21.0000
            11  O5a O    27.0200  -18.9700
            12  C1x C    28.2100  -22.4700
            13  C1x C    29.4700  -23.1000
            14  C1z C    30.6600  -22.4000
            15  C1x C    30.6600  -21.0000
            16  C1x C    29.4000  -20.3000
            17  N1y N    31.8500  -23.1000
            18  C1x C    31.8500  -24.5700
            19  C1y C    33.1100  -25.2000
            20  N1y N    34.2300  -24.5000
            21  C1x C    34.2300  -23.1000
            22  C1x C    33.0400  -22.4000
            23  C1c C    35.4200  -25.2000
            24  C8y C    36.6100  -24.5000
            25  C8x C    37.8700  -25.2000
            26  C8x C    39.0600  -24.5000
            27  C8y C    39.0600  -23.1000
            28  C8x C    37.8000  -22.4000
            29  C8x C    36.6100  -23.1000
            30  C1d C    40.2500  -22.4000
            31  X   F    41.4400  -21.7000
            32  X   F    39.5500  -21.1400
            33  X   F    40.9500  -23.5900
            34  C1b C    35.4200  -26.6700
            35  O2a O    36.6800  -27.3700
            36  C1a C    37.8700  -26.6700
            37  C1a C    33.1100  -26.6000
            38  C1a C    31.8500  -21.7000
            39  C6a C    46.4100  -24.7800
            40  C2b C    45.7800  -23.7300
            41  O6a O    45.8500  -26.0400
            42  O6a O    47.8100  -24.7800
            43  C2b C    44.1700  -23.7300
            44  C6a C    43.4700  -24.8500
            45  O6a O    42.2100  -24.8500
            46  O6a O    44.1700  -26.0400
BOND        48
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     5   7 1
            8     4   8 1
            9     6   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   10  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   27  30 1
            34   30  31 1
            35   30  32 1
            36   30  33 1
            37   23  34 1 #Down
            38   34  35 1
            39   35  36 1
            40   19  37 1 #Up
            41   14  38 1
            42   39  40 1
            43   39  41 1
            44   39  42 2
            45   40  43 2
            46   43  44 1
            47   44  45 1
            48   44  46 2

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