KEGG   DRUG: Quinine dihydrochloride
Entry
D08461                      Drug                                   

Name
Quinine dihydrochloride;
Quinine (TN)
Formula
C20H24N2O2. 2HCl
Exact mass
396.1371
Mol weight
397.3386
Structure
Simcomp
Class
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Transporter substrate
 DG01665  ABCB1 (P-GP) substrate
Remark
ATC code: P01BC01
Chemical structure group: DG01019
Product (DG01019): D02262<US>
Efficacy
Antimalarial
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Transporter: ABCB1 [HSA:5243]
Interaction
Structure map
map07016  Sulfonamide derivatives - sulfa drugs
map07025  Quinolines
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 P ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
  P01 ANTIPROTOZOALS
   P01B ANTIMALARIALS
    P01BC Methanolquinolines
     P01BC01 Quinine
      D08461  Quinine dihydrochloride
Antimicrobials [BR:br08307]
 Antiparasitics
  Antmalarials
   Methanolquinoline
    D08461  Quinine dihydrochloride
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D08461
 Drug transporters
  D08461
Other DBs
CAS: 60-93-5
PubChem: 96025147
ChEMBL: CHEMBL2146088
LigandBox: D08461
NIKKAJI: J383.139F
LinkDB
KCF data

ATOM        26
            1   C8y C    19.5300  -25.9000
            2   C8y C    20.7900  -25.2000
            3   C8y C    19.5300  -27.3000
            4   C8x C    18.3400  -25.2000
            5   C1c C    20.7900  -23.8000
            6   C8x C    21.9800  -25.9000
            7   C8x C    18.3400  -28.0000
            8   N5x N    20.7200  -28.0000
            9   C8y C    17.1500  -25.9000
            10  C1y C    21.9800  -23.1000
            11  O1a O    19.5300  -23.1000
            12  C8x C    21.9800  -27.3000
            13  C8x C    17.1500  -27.3000
            14  O2a O    15.8900  -25.2000
            15  N1y N    23.4500  -22.1900
            16  C1x C    21.2800  -22.0500
            17  C1a C    15.8900  -23.8000
            18  C1x C    23.4500  -21.0000
            19  C1x C    24.9200  -23.0300
            20  C1y C    22.6800  -21.2100
            21  C1y C    22.6800  -20.2300
            22  C1x C    24.2200  -21.9100
            23  C2b C    22.1200  -18.9000
            24  C2a C    23.0300  -17.7800
            25  X   Cl   28.1400  -25.0600
            26  X   Cl   28.1400  -25.0600
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 1 #Up
            23   23  24 2
            24    8  12 2
            25    9  13 2
            26   20  21 1
            27   20  22 1
BRACKET     1    26.8100  -25.6900   26.8100  -24.1500
            1    28.7700  -24.1500   28.7700  -25.6900
            1  2
 ORIGINAL  1   26
 REPEAT    1   27

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