KEGG   DRUG: Doretinel
Entry
D03894                      Drug                                   

Name
Doretinel (USAN/INN)
Formula
C24H30O2
Exact mass
350.2246
Mol weight
350.4938
Structure
Simcomp
Class
Other
 DG01604  Retinol derivative
Efficacy
Keratolytic
Comment
Antikeratinizing agent
Interaction
Other DBs
CAS: 104561-36-6
PubChem: 17397978
ChEMBL: CHEMBL2104281
LigandBox: D03894
LinkDB
KCF data

ATOM        26
            1   C8y C    14.3500  -17.6400
            2   C8y C    14.3500  -19.0400
            3   C8x C    15.5624  -19.7400
            4   C8x C    16.7749  -19.0400
            5   C8y C    16.7749  -17.6400
            6   C8x C    15.5624  -16.9400
            7   C1z C    13.1376  -16.9400
            8   C1y C    11.9251  -17.6400
            9   C1x C    11.9251  -19.0400
            10  C1z C    13.1376  -19.7400
            11  C2c C    18.0060  -16.9290
            12  O1a O    10.6940  -16.9290
            13  C1a C    14.1275  -15.9501
            14  C1a C    12.1476  -15.9501
            15  C1a C    12.1476  -20.7299
            16  C1a C    14.1275  -20.7299
            17  C2b C    19.2112  -17.6247
            18  C1a C    18.0057  -15.5401
            19  C8y C    20.3935  -16.9419
            20  C8x C    21.5875  -17.6312
            21  C8x C    22.7999  -16.9312
            22  C8y C    22.7999  -15.5312
            23  C8x C    21.6060  -14.8419
            24  C8x C    20.3935  -15.5419
            25  C1b C    24.0234  -14.8246
            26  O1a O    25.2324  -15.5225
BOND        28
            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     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    5  11 1
            13    8  12 1
            14    7  13 1
            15    7  14 1
            16   10  15 1
            17   10  16 1
            18   11  17 2
            19   11  18 1
            20   17  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28   25  26 1

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