KEGG   DRUG: Cenicriviroc mesylateHelp
Entry
D09879                      Drug                                   

Name
Cenicriviroc mesylate (USAN)
Formula
C41H52N4O4S. CH4SO3
Exact mass
792.359
Mol weight
793.0466
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
     D09879  Cenicriviroc mesylate (USAN)
   chemokine receptor 5 (CCR5)
    Cenicriviroc
     D09879  Cenicriviroc mesylate (USAN)
Antiinfectives [BR:br08307]
 Antivirals
  Anti-HIV agents
   Entry / fusion inhibitor
    chemokine receptor 5 inhibitor(CCR5) antagonist
     Cenicriviroc
      D09879  Cenicriviroc mesylate (USAN)
BRITE hierarchy
Other DBs
CAS: 
497223-28-6
PubChem: 
ChEMBL: 
LigandBox: 
KCF data Show

ATOM        55
            1   O1d O    14.2657  -16.1459
            2   S4a S    14.2657  -17.5448
            3   O1d O    14.2657  -18.9436
            4   O1d O    15.6646  -17.5448
            5   C1a C    12.8669  -17.5448
            6   C2x C    27.3700  -22.4700
            7   C2y C    28.7700  -22.4700
            8   C1x C    29.7500  -21.4900
            9   C1x C    29.7500  -20.0900
            10  C1x C    28.7700  -19.1100
            11  N1y N    27.3700  -19.1100
            12  C8y C    26.3900  -20.0900
            13  C8y C    26.3900  -21.4900
            14  C5a C    28.7700  -23.8700
            15  N1b N    29.9600  -24.5700
            16  C8y C    31.1500  -23.8700
            17  O5a O    27.5800  -24.5700
            18  C8x C    31.1500  -22.4700
            19  C8x C    32.4100  -21.7700
            20  C8y C    33.6000  -22.4700
            21  C8x C    33.6000  -23.8700
            22  C8x C    32.4100  -24.5700
            23  S4a S    34.7900  -21.7700
            24  C1b C    35.9800  -22.4700
            25  C8y C    37.1700  -21.7700
            26  N4y N    37.5900  -20.4400
            27  C8x C    39.0600  -20.4400
            28  N5x N    39.4800  -21.7700
            29  C8x C    38.2900  -22.6100
            30  O1d O    34.7900  -20.3700
            31  C8x C    25.1300  -22.1900
            32  C8y C    23.9400  -21.4900
            33  C8x C    23.9400  -20.0900
            34  C8x C    25.1300  -19.3900
            35  C1b C    27.3700  -17.7100
            36  C1c C    26.1100  -17.0100
            37  C1a C    24.9200  -17.7100
            38  C1a C    26.1100  -15.6100
            39  C8y C    22.6800  -22.1900
            40  C8x C    22.6800  -23.5900
            41  C8x C    21.4900  -24.2900
            42  C8y C    20.2300  -23.5900
            43  C8x C    20.2300  -22.1900
            44  C8x C    21.4900  -21.4900
            45  O2a O    19.0400  -24.2900
            46  C1b C    17.8500  -23.5900
            47  C1b C    16.6600  -24.2900
            48  O2a O    15.4700  -23.5900
            49  C1b C    14.2800  -24.2900
            50  C1b C    13.0200  -23.5900
            51  C1b C    11.8300  -24.2900
            52  C1a C    10.6400  -23.5900
            53  C1b C    36.7500  -19.3200
            54  C1b C    35.3500  -19.3200
            55  C1a C    34.6500  -18.1300
BOND        58
            1     1   2 2
            2     2   3 2
            3     2   4 1
            4     2   5 1
            5     6   7 2
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 2
            12   13   6 1
            13    7  14 1
            14   14  15 1
            15   15  16 1
            16   14  17 2
            17   16  18 2
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 2
            22   16  22 1
            23   20  23 1
            24   23  24 1 #Up
            25   24  25 1
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   29  25 2
            30   26  25 1
            31   23  30 2
            32   13  31 1
            33   31  32 2
            34   32  33 1
            35   33  34 2
            36   12  34 1
            37   11  35 1
            38   35  36 1
            39   36  37 1
            40   36  38 1
            41   32  39 1
            42   39  40 1
            43   40  41 2
            44   41  42 1
            45   42  43 2
            46   43  44 1
            47   39  44 2
            48   42  45 1
            49   45  46 1
            50   46  47 1
            51   47  48 1
            52   48  49 1
            53   49  50 1
            54   50  51 1
            55   51  52 1
            56   26  53 1
            57   53  54 1
            58   54  55 1

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