KEGG   DRUG: Pregnanediol
Entry
D00189                      Drug                                   

Name
Pregnanediol (JAN);
Diol (TN)
Formula
C21H36O2
Exact mass
320.2715
Mol weight
320.5093
Structure
Simcomp
Remark
Same as: C05484
Efficacy
Sebum secretion suppressant
Other DBs
CAS: 80-92-2
PubChem: 7847257
ChEBI: 8387
ChEMBL: CHEMBL269897
LigandBox: D00189
NIKKAJI: J4.884D
KCF data

ATOM        23
            1   C1x C    38.9736  -18.2180
            2   C1y C    38.9736  -19.5857
            3   C1x C    40.1580  -20.2695
            4   C1y C    41.3425  -19.5857
            5   C1z C    41.3425  -18.2180
            6   C1x C    40.1580  -17.5341
            7   C1x C    42.5270  -20.2695
            8   C1x C    43.7114  -19.5857
            9   C1y C    43.7114  -18.2180
            10  C1y C    42.5270  -17.5341
            11  C1y C    44.8959  -17.5341
            12  C1z C    44.8959  -16.1664
            13  C1x C    43.7114  -15.4825
            14  C1x C    42.5270  -16.1664
            15  C1x C    47.2648  -17.5341
            16  C1x C    47.2648  -16.1664
            17  C1y C    46.0804  -15.4825
            18  C1c C    46.0804  -14.1148
            19  C1a C    47.2688  -13.4287
            20  O1a O    44.8999  -13.4332
            21  C1a C    44.8959  -14.7987
            22  C1a C    41.3425  -16.8502
            23  O1a O    37.7891  -20.2695
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1
            22   18  19 1
            23   18  20 1 #Up
            24   12  21 1 #Up
            25    5  22 1 #Up
            26    2  23 1 #Down

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