KEGG   DRUG: Nitromifene citrate
Entry
D05192                      Drug                                   
Name
Nitromifene citrate (USAN)
Formula
C27H28N2O4. C6H8O7
Exact mass
636.2319
Mol weight
636.6457
Structure
Simcomp
Class
Antineoplastic
 DG01585  Estrogen receptor antagonist
  DG01620  Tamoxifene-type antineoplastic
Hormonal agent
 DG01584  Estrogen receptor agonist
 DG01619  Estrogen receptor antagonist/modulator
Efficacy
Etrogen receptor modulator
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Brite
Drug groups [BR:br08330]
 Antineoplastic
  DG01585  Estrogen receptor antagonist
   DG01620  Tamoxifene-type antineoplastic
    D05192  Nitromifene citrate
 Hormonal agent
  DG01584  Estrogen receptor agonist
   D05192  Nitromifene citrate
  DG01619  Estrogen receptor antagonist/modulator
   D05192  Nitromifene citrate
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D05192  Nitromifene citrate (USAN)
Other DBs
CAS: 5863-35-4
PubChem: 47206911
LigandBox: D05192
NIKKAJI: J2.206.589K
LinkDB
KCF data

ATOM        46
            1   C1d C    39.9914  -21.1743
            2   C1b C    38.7880  -21.8661
            3   C1b C    41.1948  -21.8601
            4   C6a C    40.6774  -19.9649
            5   O1a O    39.2878  -19.9649
            6   C6a C    37.5902  -21.1800
            7   C6a C    41.1832  -23.2498
            8   O6a O    39.9739  -18.7558
            9   O6a O    42.0727  -19.9649
            10  O6a O    36.3870  -21.8777
            11  O6a O    37.5782  -19.7907
            12  O6a O    42.3867  -23.9474
            13  O6a O    39.9739  -23.9415
            14  C8x C    24.3600  -23.6600
            15  C8y C    24.3600  -25.0600
            16  C8x C    25.5724  -25.7600
            17  C8x C    26.7849  -25.0600
            18  C8y C    26.7849  -23.6600
            19  C8x C    25.5724  -22.9600
            20  C8x C    29.2097  -25.0600
            21  C8y C    29.2097  -23.6600
            22  C2c C    27.9973  -22.9600
            23  C8x C    30.4222  -25.7600
            24  C8y C    31.6346  -25.0600
            25  C8x C    31.6346  -23.6600
            26  C8x C    30.4222  -22.9600
            27  O2a O    23.1476  -25.7600
            28  C1a C    21.9521  -25.0696
            29  O2a O    32.8511  -25.7623
            30  C1b C    34.0486  -25.0708
            31  C1b C    35.2349  -25.7557
            32  N1y N    36.4267  -25.0674
            33  C2c C    27.9973  -21.5600
            34  C8y C    29.2118  -20.8588
            35  N2b N    26.7869  -20.8612 #+
            36  O3a O    25.5924  -21.5510 #-
            37  O3a O    26.7868  -19.4602
            38  C8x C    30.4083  -21.5498
            39  C8x C    31.6208  -20.8499
            40  C8x C    31.6209  -19.4499
            41  C8x C    30.4244  -18.7590
            42  C8x C    29.2119  -19.4588
            43  C1x C    36.4267  -23.6674
            44  C1x C    37.7582  -25.5000
            45  C1x C    38.5811  -24.3674
            46  C1x C    37.7582  -23.2348
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   14  19 1
            19   20  21 1
            20   21  22 1
            21   18  22 1
            22   20  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   21  26 2
            27   15  27 1
            28   27  28 1
            29   24  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   22  33 2
            34   33  34 1
            35   33  35 1
            36   35  36 1
            37   35  37 2
            38   34  38 2
            39   38  39 1
            40   39  40 2
            41   40  41 1
            42   41  42 2
            43   34  42 1
            44   32  43 1
            45   32  44 1
            46   44  45 1
            47   45  46 1
            48   43  46 1

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