KEGG   DRUG: Hexestrol
Entry
D01641                      Drug                                   
Name
Hexestrol (JAN/INN)
Formula
C18H22O2
Exact mass
270.1620
Mol weight
270.37
Structure
Simcomp
Remark
Same as: C13101
Chemical structure group: DG02847
Efficacy
Estrogen receptor agonist
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Brite
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D01641  Hexestrol (JAN/INN)
Other DBs
CAS: 5635-50-7
PubChem: 7848704
ChEBI: 31669
PDB-CCD: HXS[PDBj]
LigandBox: D01641
NIKKAJI: J23.064B
LinkDB
KCF data

ATOM        20
            1   C8x C    25.9935  -19.6105
            2   C8y C    27.1960  -18.8878
            3   C8x C    27.2397  -17.4827
            4   C8x C    26.0147  -16.8062
            5   C8y C    24.8123  -17.5289
            6   C8x C    24.7649  -18.9281
            7   C1c C    23.5959  -16.8530
            8   C1c C    23.6196  -15.4531
            9   C8y C    22.4002  -14.7724
            10  C8x C    22.3801  -13.3760
            11  C8x C    21.1608  -12.6953
            12  C8y C    19.9616  -13.4108
            13  C8x C    19.9817  -14.8071
            14  C8x C    21.2010  -15.4880
            15  C1b C    24.8236  -14.7330
            16  C1b C    22.3924  -17.5742
            17  O1a O    18.7366  -12.7269
            18  O1a O    28.4235  -19.5672
            19  C1a C    26.0491  -15.4157
            20  C1a C    21.1662  -16.8928
BOND        21
            1     4   5 1
            2     5   6 2
            3     6   1 1
            4     9  10 2
            5    10  11 1
            6    11  12 2
            7    12  13 1
            8    13  14 2
            9    14   9 1
            10    5   7 1
            11    8  15 1
            12    1   2 2
            13    7  16 1
            14    7   8 1
            15   12  17 1
            16    2   3 1
            17    2  18 1
            18    8   9 1
            19   15  19 1
            20    3   4 2
            21   16  20 1

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