KEGG   DRUG: SamidorphanHelp
Entry
D10162                      Drug                                   

Name
Samidorphan (USAN)
Formula
C21H26N2O4
Exact mass
370.1893
Mol weight
370.4421
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG01538
Efficacy
Antidepressant, Opioid receptor antagonist
Comment
oral opioid modulator
Treatment of addictive disorders
Target
OPRM1 [HSA:4988] [KO:K04215]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Opioid
    OPRM1
     D10162  Samidorphan (USAN)
BRITE hierarchy
Other DBs
CAS: 852626-89-2
PubChem: 135626880
ChEMBL: CHEMBL426084
LigandBox: D10162
LinkDB All DBs
KCF data Show

ATOM        27
            1   C1x C    16.9400  -31.9200
            2   C5x C    16.9400  -33.3200
            3   C1x C    18.1300  -34.0200
            4   C1x C    19.3900  -33.3200
            5   C1z C    19.3900  -31.9200
            6   C1z C    18.1300  -31.2200
            7   C1y C    20.5800  -31.2200
            8   C1x C    20.5800  -29.8200
            9   C8y C    19.3900  -29.1200
            10  C8y C    18.1300  -29.8200
            11  C8x C    19.3900  -27.7200
            12  C8x C    18.1300  -27.0200
            13  C8y C    16.9400  -27.7200
            14  C8y C    16.9400  -29.1200
            15  O5x O    15.7500  -34.0200
            16  O1a O    20.5800  -32.6200
            17  N1y N    21.7700  -31.9200
            18  C1x C    19.3900  -30.5200
            19  C1x C    21.7700  -30.5200
            20  C1b C    23.1700  -31.9200
            21  C1y C    23.8700  -33.1100
            22  C1x C    24.9900  -33.6700
            23  C1x C    23.8700  -34.4400
            24  O1a O    15.7247  -29.8151
            25  C5a C    15.7247  -27.0249
            26  O5a O    14.5363  -27.7177
            27  N1a N    15.7189  -25.6203
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    6  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19    7  17 1 #Up
            20    6  18 1 #Up
            21   17  19 1
            22   18  19 1
            23   17  20 1
            24   20  21 1
            25   22  21 1
            26   21  23 1
            27   22  23 1
            28   14  24 1
            29   13  25 1
            30   25  26 2
            31   25  27 1

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