KEGG   DRUG: CenicrivirocHelp
Entry
D09878                      Drug                                   

Name
Cenicriviroc (USAN/INN)
Formula
C41H52N4O4S
Exact mass
696.3709
Mol weight
696.941
Structure
Mol fileKCF fileDB searchJmolKegDraw
Simcomp SIMCOMP
Remark
Chemical group: 
Activity
Antiviral, C-C chemokine receptor (CCR) antagonist
Comment
Treatment of HIV infection and arthritis
Target
CCR5 (CD195) [HSA:1234] [KO:K04180];
CCR2 (CD192) [HSA:729230] [KO:K04177]
Brite
Target-based classification of drugs [BR:br08310]
 Cytokine receptors
  Chemokine receptors
   chemokine receptor 2 (CCR2)
    Cenicriviroc
     D09878  Cenicriviroc (USAN/INN)
   chemokine receptor 5 (CCR5)
    Cenicriviroc
     D09878  Cenicriviroc (USAN/INN)
Antiinfectives [BR:br08307]
 Antivirals
  Anti-HIV agents
   Entry / fusion inhibitor
    chemokine receptor 5 inhibitor(CCR5) antagonist
     Cenicriviroc
      D09878  Cenicriviroc (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 
497223-25-3
PubChem: 
ChEMBL: 
LigandBox: 
KCF data Show

ATOM        50
            1   C2x C    24.9900  -26.6700
            2   C2y C    26.3900  -26.6700
            3   C1x C    27.3700  -25.6900
            4   C1x C    27.3700  -24.2900
            5   C1x C    26.3900  -23.3100
            6   N1y N    24.9900  -23.3100
            7   C8y C    24.0100  -24.2900
            8   C8y C    24.0100  -25.6900
            9   C5a C    26.3900  -28.0700
            10  N1b N    27.5800  -28.7700
            11  C8y C    28.7700  -28.0700
            12  O5a O    25.2000  -28.7700
            13  C8x C    28.7700  -26.6700
            14  C8x C    30.0300  -25.9700
            15  C8y C    31.2200  -26.6700
            16  C8x C    31.2200  -28.0700
            17  C8x C    30.0300  -28.7700
            18  S4a S    32.4100  -25.9700
            19  C1b C    33.6000  -26.6700
            20  C8y C    34.7900  -25.9700
            21  N4y N    35.2100  -24.6400
            22  C8x C    36.6800  -24.6400
            23  N5x N    37.1000  -25.9700
            24  C8x C    35.9100  -26.8100
            25  O3c O    32.4100  -24.5700
            26  C8x C    22.7500  -26.3900
            27  C8y C    21.5600  -25.6900
            28  C8x C    21.5600  -24.2900
            29  C8x C    22.7500  -23.5900
            30  C1b C    24.9900  -21.9100
            31  C1c C    23.7300  -21.2100
            32  C1a C    22.5400  -21.9100
            33  C1a C    23.7300  -19.8100
            34  C8y C    20.3000  -26.3900
            35  C8x C    20.3000  -27.7900
            36  C8x C    19.1100  -28.4900
            37  C8y C    17.8500  -27.7900
            38  C8x C    17.8500  -26.3900
            39  C8x C    19.1100  -25.6900
            40  O2a O    16.6600  -28.4900
            41  C1b C    15.4700  -27.7900
            42  C1b C    14.2800  -28.4900
            43  O2a O    13.0900  -27.7900
            44  C1b C    11.9000  -28.4900
            45  C1b C    10.6400  -27.7900
            46  C1b C     9.4500  -28.4900
            47  C1a C     8.2600  -27.7900
            48  C1b C    34.3824  -23.5108
            49  C1b C    32.9775  -23.5243
            50  C1a C    32.2621  -22.3122
BOND        54
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   1 1
            9     2   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 2
            13   11  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   11  17 1
            19   15  18 1
            20   18  19 1 #Up
            21   19  20 1
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  20 2
            26   21  20 1
            27   18  25 2
            28    8  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32    7  29 1
            33    6  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 1
            37   27  34 1
            38   34  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   38  39 1
            43   34  39 2
            44   37  40 1
            45   40  41 1
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   44  45 1
            50   45  46 1
            51   46  47 1
            52   21  48 1
            53   48  49 1
            54   49  50 1

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