KEGG   DRUG: Docebenone
Entry
D03882                      Drug                                   

Name
Docebenone (USAN/INN)
Formula
C21H26O3
Exact mass
326.1882
Mol weight
326.4293
Structure
Simcomp
Remark
Same as: C01349
Efficacy
Arachidonate 5-lipoxygenase inhibitor
Target
ALOX5 [HSA:240] [KO:K00461]
  Pathway
hsa00590  Arachidonic acid metabolism
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dioxygenases
    ALOX5
     D03882  Docebenone (USAN/INN)
Other DBs
CAS: 80809-81-0
PubChem: 17397966
ChEBI: 2340
ChEMBL: CHEMBL304818
LigandBox: D03882
NIKKAJI: J20.558C
LinkDB
KCF data

ATOM        24
            1   C2y C    27.9853  -17.8854
            2   C2y C    27.9853  -19.2843
            3   C5x C    26.7785  -17.1859
            4   C1b C    29.2037  -17.1859
            5   C5x C    26.7785  -19.9898
            6   C1a C    29.2037  -19.9898
            7   C2y C    25.5601  -17.8854
            8   O5x O    26.7785  -15.7867
            9   C1b C    30.4045  -17.8854
            10  C2y C    25.5601  -19.2843
            11  O5x O    26.7785  -21.3889
            12  C1a C    24.3418  -17.1859
            13  C1b C    31.6171  -17.1859
            14  C1a C    24.3418  -19.9898
            15  C1b C    32.8295  -17.8854
            16  C3b C    34.2295  -17.8854
            17  C3b C    35.6295  -17.8854
            18  C1b C    37.0295  -17.8854
            19  C1b C    38.2424  -17.2200
            20  C1b C    39.4228  -17.9365
            21  C3b C    40.8228  -17.9365
            22  C3b C    42.2228  -17.9365
            23  C1b C    43.6228  -17.9365
            24  O1a O    44.8224  -17.2200
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   13  15 1
            15    7  10 2
            16   15  16 1
            17   16  17 3
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 3
            23   22  23 1
            24   23  24 1

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