KEGG   DRUG: Inocoterone acetateHelp
Entry
D04538                      Drug                                   

Name
Inocoterone acetate (USAN)
Formula
C18H26O3
Exact mass
290.1882
Mol weight
290.3972
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Efficacy
Anti-acne
Other DBs
CAS: 83646-86-0
PubChem: 47206385
ChEMBL: CHEMBL2107564
LigandBox: D04538
NIKKAJI: J667.954D
LinkDB All DBs
KCF data Show

ATOM        21
            1   C1x C    26.1070  -13.8558
            2   C5x C    26.1070  -15.2555
            3   C2y C    27.3192  -15.9553
            4   C2y C    28.5314  -15.2555
            5   C1y C    28.5314  -13.8558
            6   C1x C    27.3192  -13.1560
            7   C1x C    29.7435  -15.9553
            8   C1x C    30.9556  -15.2555
            9   C1z C    30.9556  -13.8558
            10  C1y C    29.7435  -13.1560
            11  O5x O    24.8949  -15.9553
            12  C1y C    31.9958  -12.9192
            13  C1x C    31.4265  -11.6406
            14  C1x C    30.0345  -11.7869
            15  C1b C    27.3192  -17.3548
            16  C1a C    26.0902  -18.0644
            17  C1a C    32.1677  -14.5557
            18  O7a O    33.3604  -13.2095
            19  C1a C    35.7852  -13.2095
            20  C7a C    34.5728  -12.5095
            21  O6a O    34.5729  -11.1300
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 2
            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    2  11 2
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    3  15 1
            18   15  16 1
            19    9  17 1 #Down
            20   12  18 1 #Down
            21   19  20 1
            22   18  20 1
            23   20  21 2

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