KEGG   DRUG: Simenepag
Entry
D09962                      Drug                                   

Name
Simenepag (USAN/INN)
Formula
C23H29NO5S
Exact mass
431.1766
Mol weight
431.5451
Structure
Simcomp
Remark
Chemical structure group: DG02024
Efficacy
Antiglaucoma
Comment
Treatment of glaucoma, ocular hypertension
Structure map
map07054  Antiglaucoma agents
Other DBs
CAS: 910562-15-1
PubChem: 135626686
ChEMBL: CHEMBL2103859 CHEMBL3892847
LigandBox: D09962
LinkDB
KCF data

ATOM        30
            1   N1y N    20.6500  -24.9200
            2   C1y C    20.6500  -26.3200
            3   C8y C    21.8400  -24.2200
            4   C1b C    21.8400  -27.0200
            5   C5x C    19.3200  -24.5000
            6   C1x C    18.4800  -25.6200
            7   C1x C    19.3200  -26.7400
            8   O2a O    23.0300  -26.3200
            9   C1b C    24.2200  -27.0200
            10  C8y C    25.4100  -26.3200
            11  C8x C    23.0300  -24.9200
            12  C8x C    24.2900  -24.2200
            13  C8y C    24.2900  -22.8200
            14  C8x C    23.1000  -22.1200
            15  C8x C    21.8400  -22.8200
            16  C1c C    25.4800  -22.1200
            17  C1b C    26.6700  -22.8200
            18  O1a O    25.4800  -20.7200
            19  C1b C    27.8600  -22.1200
            20  C1b C    29.1200  -22.8200
            21  C1b C    30.3100  -22.1200
            22  C1a C    31.5000  -22.8200
            23  C8x C    25.4100  -24.9200
            24  S2x S    26.7400  -26.7400
            25  C8y C    27.5800  -25.6200
            26  C8x C    26.7400  -24.5000
            27  O5x O    18.9000  -23.1700
            28  C6a C    29.0500  -25.6200
            29  O6a O    29.7500  -26.8800
            30  O6a O    29.7500  -24.4300
BOND        32
            1     1   2 1
            2     1   3 1
            3     2   4 1 #Up
            4     1   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11    3  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    3  15 1
            17   13  16 1
            18   16  17 1
            19   16  18 1 #Up
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   23  10 2
            25   10  24 1
            26   24  25 1
            27   25  26 2
            28   23  26 1
            29    5  27 2
            30   25  28 1
            31   28  29 1
            32   28  30 2

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KEGG   DRUG: Simenepag isopropyl
Entry
D09963                      Drug                                   

Name
Simenepag isopropyl (USAN)
Formula
C26H35NO5S
Exact mass
473.2236
Mol weight
473.6248
Structure
Simcomp
Remark
Chemical structure group: DG02024
Efficacy
Antiglaucoma
Comment
Treatment of glaucoma, ocular hypertension
Structure map
map07054  Antiglaucoma agents
Other DBs
CAS: 910562-13-9
PubChem: 135626687
ChEMBL: CHEMBL2105710
LigandBox: D09963
LinkDB
KCF data

ATOM        33
            1   N1y N    20.7200  -21.1400
            2   C1y C    20.7200  -22.5400
            3   C8y C    21.9100  -20.4400
            4   C1b C    21.9100  -23.2400
            5   C5x C    19.3900  -20.7200
            6   C1x C    18.5500  -21.8400
            7   C1x C    19.3900  -22.9600
            8   O2a O    23.1000  -22.5400
            9   C1b C    24.2900  -23.2400
            10  C8y C    25.4800  -22.5400
            11  C8x C    23.1000  -21.1400
            12  C8x C    24.3600  -20.4400
            13  C8y C    24.3600  -19.0400
            14  C8x C    23.1700  -18.3400
            15  C8x C    21.9100  -19.0400
            16  C1c C    25.5500  -18.3400
            17  C1b C    26.7400  -19.0400
            18  O1a O    25.5500  -16.9400
            19  C1b C    27.9300  -18.3400
            20  C1b C    29.1900  -19.0400
            21  C1b C    30.3800  -18.3400
            22  C1a C    31.5700  -19.0400
            23  C8x C    25.4800  -21.1400
            24  S2x S    26.8100  -22.9600
            25  C8y C    27.6500  -21.8400
            26  C8x C    26.8100  -20.7200
            27  O5x O    18.9700  -19.3900
            28  C7a C    29.1200  -21.8400
            29  O7a O    29.8200  -23.1000
            30  O6a O    29.8200  -20.6500
            31  C1c C    31.2198  -23.1231
            32  C1a C    31.9501  -21.9054
            33  C1a C    31.8900  -24.3293
BOND        35
            1     1   2 1
            2     1   3 1
            3     2   4 1 #Up
            4     1   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11    3  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    3  15 1
            17   13  16 1
            18   16  17 1
            19   16  18 1 #Up
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   23  10 2
            25   10  24 1
            26   24  25 1
            27   25  26 2
            28   23  26 1
            29    5  27 2
            30   25  28 1
            31   28  29 1
            32   28  30 2
            33   29  31 1
            34   31  32 1
            35   31  33 1

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