KEGG   DRUG: QuinineHelp
Entry
D08460                      Drug                                   

Name
Quinine (BAN);
Kinder Quinina (TN)
Formula
C20H24N2O2
Exact mass
324.1838
Mol weight
324.4168
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Source
Cinchona [TAX:43462], Cinchona calisaya [TAX:153742], Cinchona succirubra, Cinchona calisaya
Class
Enzyme substrate
 DG01633  CYP3A substrate
Transporter substrate
 DG01665  ABCB1(P-GP) substrate
Remark
Same as: C06526
ATC code: P01BC01
Chemical structure group: DG01019
Product (DG01019): D02261<JP> D02262<US>
Efficacy
Antimalarial
Comment
Methanolquinoline
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Transporter: ABCB1 [HSA:5243]
Interaction
Drug 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
      D08460  Quinine (BAN)
BRITE hierarchy
Other DBs
CAS: 130-95-0
PubChem: 96025146
ChEBI: 15854
ChEMBL: CHEMBL170 CHEMBL387326 CHEMBL522505
DrugBank: DB00468
PDB-CCD: QI9[PDBj]
LigandBox: D08460
NIKKAJI: J5.555G
LinkDB All DBs
KCF data Show

ATOM        24
            1   C8y C    25.1988  -26.8161
            2   C8y C    26.4550  -26.1182
            3   C8y C    25.1988  -28.2118
            4   C8x C    24.0125  -26.1182
            5   C1c C    26.4550  -24.7225
            6   C8x C    27.6414  -26.8161
            7   C8x C    24.0125  -28.9097
            8   N5x N    26.3852  -28.9097
            9   C8y C    22.8261  -26.8161
            10  C1y C    27.6414  -24.0246
            11  O1a O    25.1988  -24.0246
            12  C8x C    27.6414  -28.2118
            13  C8x C    22.8261  -28.2118
            14  O2a O    21.5699  -26.1182
            15  N1y N    29.1069  -23.1174
            16  C1x C    26.9435  -22.9778
            17  C1a C    21.5699  -24.7225
            18  C1x C    29.1069  -21.9310
            19  C1x C    30.5724  -23.9548
            20  C1y C    28.3392  -22.1404
            21  C1y C    28.3392  -21.1634
            22  C1x C    29.8745  -22.8383
            23  C2b C    27.7809  -19.8374
            24  C2a C    28.6882  -18.7208
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 2
            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 1
            26   20  21 1
            27   20  22 1

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