KEGG   DRUG: Bardoxolone
Entry
D09584                      Drug                                   

Name
Bardoxolone (USAN/INN)
Formula
C31H41NO4
Exact mass
491.3036
Mol weight
491.6615
Structure
Simcomp
Efficacy
Anti-inflammatory, Antineoplastic
Comment
synthetic triterpenoid
Other DBs
CAS: 218600-44-3
PubChem: 124490324
ChEMBL: CHEMBL1093059
LigandBox: D09584
LinkDB
KCF data

ATOM        36
            1   C2y C    17.2200  -26.4600
            2   C5x C    17.2200  -27.8600
            3   C1z C    18.4324  -28.5600
            4   C1y C    19.6449  -27.8600
            5   C1z C    19.6449  -26.4600
            6   C2x C    18.4324  -25.7600
            7   C1x C    20.8573  -28.5600
            8   C1x C    22.0697  -27.8600
            9   C1z C    22.0697  -26.4600
            10  C2y C    20.8573  -25.7600
            11  C1z C    23.2822  -25.7600
            12  C1y C    23.2822  -24.3600
            13  C5x C    22.0697  -23.6600
            14  C2x C    20.8573  -24.3600
            15  C1x C    24.4946  -26.4600
            16  C1x C    25.7070  -25.7600
            17  C1z C    25.7070  -24.3600
            18  C1y C    24.4946  -23.6600
            19  C1x C    26.9195  -23.6600
            20  C1x C    26.9195  -22.2600
            21  C1z C    25.7070  -21.5600
            22  C1x C    24.4946  -22.2600
            23  C1a C    25.0070  -20.3476
            24  C1a C    26.4070  -20.3476
            25  C6a C    26.9195  -25.0600
            26  O6a O    28.1546  -24.3466
            27  O6a O    26.9196  -26.4597
            28  C1a C    22.0697  -25.3400
            29  C1a C    23.2822  -27.1600
            30  C1a C    19.6449  -25.0600
            31  O5x O    22.0697  -22.2600
            32  O5x O    16.0076  -28.5600
            33  C3b C    16.0076  -25.7600
            34  N3a N    14.7951  -25.0600
            35  C1a C    17.7324  -29.7724
            36  C1a C    19.1324  -29.7724
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            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 2
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   12  18 1
            22   17  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   18  22 1
            27   21  23 1
            28   21  24 1
            29   17  25 1 #Up
            30   25  26 1
            31   25  27 2
            32    9  28 1 #Up
            33   11  29 1 #Down
            34    5  30 1 #Up
            35   13  31 2
            36    2  32 2
            37    1  33 1
            38   33  34 3
            39    3  35 1
            40    3  36 1

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