KEGG   DRUG: Clomifene
Entry
D07726                      Drug                                   
Name
Clomifene (INN);
Clomiphene;
Clomifene (TN)
Formula
C26H28ClNO
Exact mass
405.1859
Mol weight
405.96
Structure
Simcomp
Class
Hormonal agent
 DG01619  Estrogen receptor antagonist/modulator
Remark
Same as: C06917
ATC code: G03GB02
Chemical structure group: DG00474
Product (DG00474): D00962<JP/US>
Efficacy
Ovulation inducing agent, Gonadotropin stimulant, Estrogen receptor agonist/antagonist
Comment
Selective estrogen receptor modulators (SERMs)
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Interaction
Structure map
map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G03 SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
   G03G GONADOTROPINS AND OTHER OVULATION STIMULANTS
    G03GB Ovulation stimulants, synthetic
     G03GB02 Clomifene
      D07726  Clomifene (INN)
Drug groups [BR:br08330]
 Hormonal agent
  DG01619  Estrogen receptor antagonist/modulator
   DG00474  Clomifene
    D07726  Clomifene
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D07726  Clomifene (INN)
Drug groups [BR:br08330]
 Hormonal agent
  DG01619  Estrogen receptor antagonist/modulator
   DG00474  Clomifene
Other DBs
CAS: 911-45-5
PubChem: 51092022
ChEBI: 3752
PDB-CCD: 53Q[PDBj]
LigandBox: D07726
NIKKAJI: J7.163C
LinkDB
KCF data

ATOM        29
            1   C8x C    16.9400  -19.3200
            2   C8x C    16.9400  -20.7200
            3   C8x C    18.1300  -21.4200
            4   C8x C    19.4600  -20.7200
            5   C8y C    19.4600  -19.3200
            6   C8x C    18.1300  -18.6200
            7   C8x C    21.8400  -20.7200
            8   C8y C    21.8400  -19.3200
            9   C2c C    20.6500  -18.6200
            10  C8x C    23.1000  -21.4200
            11  C8y C    24.2900  -20.7200
            12  C8x C    24.2900  -19.3200
            13  C8x C    23.1000  -18.6200
            14  C2c C    20.6500  -17.2200
            15  O2a O    25.4800  -21.4200
            16  C1b C    26.6700  -20.7200
            17  C1b C    27.8600  -21.4200
            18  N1c N    29.0500  -20.7200
            19  C1b C    30.2400  -21.4200
            20  C1a C    31.4300  -20.7200
            21  C1b C    29.0500  -19.3200
            22  C1a C    30.2400  -18.6200
            23  X   Cl   19.3900  -16.5200
            24  C8y C    21.8400  -16.5200
            25  C8x C    23.0300  -17.1500
            26  C8x C    24.2200  -16.4500
            27  C8x C    24.2200  -15.0500
            28  C8x C    23.0300  -14.4200
            29  C8x C    21.8400  -15.1200
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   18  21 1
            23   21  22 1
            24   14  23 1
            25   14  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1

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KEGG   DRUG: Clomiphene citrate
Entry
D00962                      Drug                                   
Name
Clomiphene citrate (USP);
Clomifene citrate (JP18);
Clomid (TN);
Serophene (TN)
Product
  Generic
CLOMID (A-S Medication Solutions), CLOMID (Cosette Pharmaceuticals), CLOMIPHENE CITRATE (A-S Medication Solutions), CLOMIPHENE CITRATE (Bryant Ranch Prepack), CLOMIPHENE CITRATE (Bryant Ranch Prepack), CLOMIPHENE CITRATE (Bryant Ranch Prepack), CLOMIPHENE CITRATE (NuCare Pharmaceuticals), CLOMIPHENE CITRATE (NuCare Pharmaceuticals), CLOMIPHENE CITRATE (Par Pharmaceutical)
Formula
C26H28ClNO. C6H8O7
Exact mass
597.2129
Mol weight
598.08
Structure
Simcomp
Class
Hormonal agent
 DG01619  Estrogen receptor antagonist/modulator
Remark
Same as: C08161
Therapeutic category: 2499
ATC code: G03GB02
Chemical structure group: DG00474
Product (DG00474): D00962<JP/US>
Efficacy
Ovulation inducing agent, Gonadotropin stimulant, Estrogen receptor agonist/antagonist
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Interaction
Structure map
map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G03 SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
   G03G GONADOTROPINS AND OTHER OVULATION STIMULANTS
    G03GB Ovulation stimulants, synthetic
     G03GB02 Clomifene
      D00962  Clomiphene citrate (USP) <JP/US>
USP drug classification [BR:br08302]
 Hormonal Agents, Stimulant/Replacement/Modifying (Sex Hormones/Modifiers)
  Selective Estrogen Receptor Modifying Agents
   Clomiphene
    D00962  Clomiphene citrate (USP)
 Infertility Agents
  Clomiphene
   D00962  Clomiphene citrate (USP)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  24  Hormones
   249  Miscellaneous
    2499  Others
     D00962  Clomiphene citrate (USP); Clomifene citrate (JP18)
Drug groups [BR:br08330]
 Hormonal agent
  DG01619  Estrogen receptor antagonist/modulator
   DG00474  Clomifene
    D00962  Clomiphene citrate
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D00962  Clomiphene citrate (USP) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00962  Clomifene citrate
  D00962  Clomifene citrate tablets
Drug groups [BR:br08330]
 Hormonal agent
  DG01619  Estrogen receptor antagonist/modulator
   DG00474  Clomifene
Other DBs
CAS: 50-41-9
PubChem: 7848025
ChEBI: 3753
LigandBox: D00962
NIKKAJI: J231.232H
LinkDB
KCF data

ATOM        42
            1   C1d C    35.8776  -18.6355
            2   C1b C    34.6156  -19.3365
            3   C1b C    37.0695  -19.3365
            4   C6a C    36.5787  -17.3735
            5   O1a O    35.1064  -17.3735
            6   C6a C    33.4238  -18.6355
            7   C6a C    37.0695  -20.7387
            8   O6a O    35.8075  -16.1816
            9   O6a O    37.9108  -17.3735
            10  O6a O    32.2319  -19.3365
            11  O6a O    33.4238  -17.2333
            12  O6a O    38.2613  -21.3697
            13  O6a O    35.8075  -21.3697
            14  C8x C    15.5458  -19.8273
            15  C8x C    15.5458  -21.2295
            16  C8x C    16.7377  -21.9306
            17  C8x C    17.9996  -21.2295
            18  C8y C    17.9996  -19.8273
            19  C8x C    16.7377  -19.1262
            20  C8x C    20.3834  -21.2295
            21  C8y C    20.3834  -19.8273
            22  C2c C    19.1915  -19.1262
            23  C8x C    21.6453  -21.9306
            24  C8y C    22.8372  -21.2295
            25  C8x C    22.8372  -19.8273
            26  C8x C    21.6453  -19.1262
            27  C2c C    19.1915  -17.7240
            28  O2a O    24.0544  -21.9257
            29  C1b C    25.2447  -21.2318
            30  C1b C    26.4429  -21.9171
            31  N1c N    27.6260  -21.2276
            32  C1b C    28.8279  -21.9151
            33  C1a C    30.0092  -21.2266
            34  C1b C    27.6203  -19.8274
            35  C1a C    28.8201  -19.1281
            36  X   Cl   17.9772  -17.0229
            37  C8y C    20.4013  -17.0255
            38  C8x C    21.5835  -17.7081
            39  C8x C    22.7960  -17.0082
            40  C8x C    22.7960  -15.6082
            41  C8x C    21.6137  -14.9256
            42  C8x C    20.4013  -15.6255
BOND        43
            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   22  27 2
            28   24  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   31  34 1
            35   34  35 1
            36   27  36 1
            37   27  37 1
            38   37  38 2
            39   38  39 1
            40   39  40 2
            41   40  41 1
            42   41  42 2
            43   37  42 1

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