KEGG   DRUG: Diamorphine
Entry
D07286                      Drug                                   

Name
Diamorphine (BAN);
Heroin;
Diacetylmorphine
Formula
C21H23NO5
Exact mass
369.1576
Mol weight
369.411
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01564  Opioid receptor agonist
  DG01563  mu-Opioid receptor agonist
Analgesic
 DG01984  Opioid analgesics
Other
 DG01718  Drugs for addictive disorder
  DG01717  Drugs for opioid dependence
Remark
Same as: C06534
ATC code: N07BC06
Chemical structure group: DG01003
Efficacy
Analgesic, Opioid receptor agonist
Comment
semi-synthetic opioids
Active form of prodrug: Morphine [DR:D08233]
Target
OPRM1 [HSA:4988] [KO:K04215]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Interaction
Structure map
map07039  Opioid analgesics
map07224  Opioid receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N07 OTHER NERVOUS SYSTEM DRUGS
   N07B DRUGS USED IN ADDICTIVE DISORDERS
    N07BC Drugs used in opioid dependence
     N07BC06 Diamorphine
      D07286  Diamorphine (BAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Opioid
    OPRM1
     D07286  Diamorphine (BAN)
Prodrugs [br08324.html]
 D07286
Prodrugs [br08324.html]
 DG01003
Other DBs
CAS: 561-27-3
PubChem: 51091623
ChEBI: 27808
ChEMBL: CHEMBL459324
LigandBox: D07286
NIKKAJI: J6.494G
LinkDB
KCF data

ATOM        27
            1   C1z C    18.5706  -16.7942
            2   C8y C    18.5706  -15.4597
            3   C1y C    17.3766  -17.4966
            4   C1y C    19.6944  -17.4966
            5   C1x C    19.6944  -16.1621
            6   C8y C    17.3766  -14.8276
            7   C8y C    19.6944  -14.8276
            8   O2x O    16.3231  -16.0918
            9   C1y C    17.3766  -18.8310
            10  C1y C    20.8884  -16.8644
            11  C2x C    19.6944  -18.8310
            12  C1x C    22.0122  -16.1621
            13  C8y C    17.3766  -13.4229
            14  C1x C    20.8884  -15.4597
            15  C8x C    19.6944  -13.4229
            16  C2x C    18.5004  -19.5334
            17  O7a O    16.1826  -19.5334
            18  N1y N    22.0824  -17.4966
            19  C8x C    18.5706  -12.7907
            20  O7a O    16.1826  -12.7907
            21  C7a C    14.9886  -18.8310
            22  C7a C    15.0588  -13.4229
            23  C1a C    13.8648  -19.4632
            24  O6a O    14.9886  -17.4966
            25  C1a C    13.8648  -12.7907
            26  O6a O    15.0588  -14.8276
            27  C1a C    23.4824  -17.4966
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    9  16 1
            16    9  17 1 #Down
            17   10  18 1 #Up
            18   13  19 1
            19   13  20 1
            20   17  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   22  26 2
            26    6   8 1
            27   10  14 1
            28   11  16 2
            29   12  18 1
            30   15  19 2
            31   18  27 1

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KEGG   DRUG: Diacetylmorphine hydrochloride
Entry
D07810                      Drug                                   

Name
Diacetylmorphine hydrochloride;
Diamorphine hydrochloride;
Heroin hydrochloride;
Diamorphine (TN)
Formula
C21H23NO5. HCl
Exact mass
405.1343
Mol weight
405.872
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01564  Opioid receptor agonist
  DG01563  mu-Opioid receptor agonist
Analgesic
 DG01984  Opioid analgesics
Other
 DG01718  Drugs for addictive disorder
  DG01717  Drugs for opioid dependence
Remark
ATC code: N07BC06
Chemical structure group: DG01003
Efficacy
Analgesic, Antitussive, Opioid receptor agonist
Comment
Opioid
Active form of prodrug: Morphine [DR:D08233]
Target
OPRM1 [HSA:4988] [KO:K04215]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Interaction
Structure map
map07039  Opioid analgesics
map07224  Opioid receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N07 OTHER NERVOUS SYSTEM DRUGS
   N07B DRUGS USED IN ADDICTIVE DISORDERS
    N07BC Drugs used in opioid dependence
     N07BC06 Diamorphine
      D07810  Diacetylmorphine hydrochloride
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Opioid
    OPRM1
     D07810  Diacetylmorphine hydrochloride
Prodrugs [br08324.html]
 DG01003
Other DBs
CAS: 1502-95-0
PubChem: 96024507
ChEMBL: CHEMBL2106627
LigandBox: D07810
NIKKAJI: J281.212F
LinkDB
KCF data

ATOM        28
            1   C1z C    16.6347  -16.8344
            2   C8y C    16.6347  -15.5020
            3   C1y C    15.4425  -17.5357
            4   C1y C    17.7568  -17.5357
            5   C1x C    17.7568  -16.2033
            6   C8y C    15.4425  -14.8708
            7   C8y C    17.7568  -14.8708
            8   O2x O    14.3905  -16.1331
            9   C1y C    15.4425  -18.8682
            10  C1y C    18.9490  -16.9046
            11  C2x C    17.7568  -18.8682
            12  C1x C    20.0711  -16.2033
            13  C8y C    15.4425  -13.4682
            14  C1x C    18.9490  -15.5020
            15  C8x C    17.7568  -13.4682
            16  C2x C    16.5646  -19.5695
            17  O7a O    14.2503  -19.5695
            18  N1y N    20.1412  -17.5357
            19  C8x C    16.6347  -12.8370
            20  O7a O    14.2503  -12.8370
            21  C7a C    13.0581  -18.8682
            22  C7a C    13.1282  -13.4682
            23  C1a C    11.9360  -19.4994
            24  O6a O    13.0581  -17.5357
            25  C1a C    11.9360  -12.8370
            26  O6a O    13.1282  -14.8708
            27  C1a C    21.5412  -17.5357
            28  X   Cl   25.2607  -18.9383
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    9  16 1
            16    9  17 1 #Down
            17   10  18 1 #Up
            18   13  19 1
            19   13  20 1
            20   17  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   22  26 2
            26    6   8 1
            27   10  14 1
            28   11  16 2
            29   12  18 1
            30   15  19 2
            31   18  27 1

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