KEGG   COMPOUND: C07482Help
Entry
C07482                      Compound                               

Name
Montelukast
Formula
C35H36ClNO3S
Exact mass
585.2104
Mol weight
586.1832
Structure
Mol fileKCF fileDB search
Remark
Same as: D08229
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 R RESPIRATORY SYSTEM
  R03 DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
   R03D OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
    R03DC Leukotriene receptor antagonists
     R03DC03 Montelukast
      D08229  Montelukast (INN)
USP drug classification [BR:br08302]
 Respiratory Tract/Pulmonary Agents
  Antileukotrienes
   Montelukast
    D08229  Montelukast (INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Cysteinyl leukotriene
    CYSLTR1
     D08229  Montelukast (INN)
BRITE hierarchy
Other DBs
CAS: 158966-92-8
PubChem: 9685
ChEBI: 50730
ChEMBL: CHEMBL787
PDB-CCD: MTK[PDBj]
NIKKAJI: J870.100H
LinkDB All DBs
KCF data Show

ATOM        41
            1   C1z C    36.9070  -14.7414
            2   C1x C    36.1954  -13.5224
            3   C1x C    35.5014  -14.7530
            4   C1b C    36.9070  -16.1352
            5   C1b C    38.1143  -14.0415
            6   S2a S    35.6939  -16.8411
            7   C1c C    35.6997  -18.2409
            8   C8y C    34.4983  -18.9406
            9   C1b C    36.9127  -18.9348
            10  C8x C    33.2793  -18.2466
            11  C8x C    34.4983  -20.3463
            12  C1b C    38.1201  -18.2349
            13  C8y C    32.0720  -18.9523
            14  C8x C    33.2850  -21.0520
            15  C8y C    39.3333  -18.9232
            16  C2b C    30.8530  -18.2583
            17  C8x C    32.0660  -20.3463
            18  C8y C    39.3391  -20.3230
            19  C8x C    40.5406  -18.2292
            20  C2b C    29.6397  -18.9523
            21  C8x C    40.5464  -21.0169
            22  C1d C    38.1201  -21.0286
            23  C8x C    41.7537  -18.9174
            24  C8y C    28.4441  -18.2583
            25  C8x C    41.7537  -20.3113
            26  C1a C    36.9070  -21.7168
            27  N5x N    27.2253  -18.9523
            28  C8x C    28.4500  -16.8585
            29  C8y C    26.0120  -18.2466
            30  C8x C    27.2369  -16.1469
            31  C8y C    26.0180  -16.8468
            32  C8x C    24.8047  -18.9465
            33  C8x C    24.8047  -16.1412
            34  C8y C    23.5857  -18.2466
            35  C8x C    23.5857  -16.8468
            36  X   Cl   22.3727  -18.9465
            37  C6a C    39.3132  -14.7328
            38  O6a O    40.5597  -14.0127
            39  O6a O    39.3143  -16.0998
            40  C1a C    38.8112  -22.2340
            41  O1a O    37.4191  -19.8059
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     4   6 1
            6     7   6 1 #Down
            7     7   8 1
            8     7   9 1
            9     8  10 2
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   15  18 2
            18   15  19 1
            19   16  20 2
            20   18  21 1
            21   18  22 1
            22   19  23 2
            23   20  24 1
            24   21  25 2
            25   22  26 1
            26   24  27 2
            27   24  28 1
            28   27  29 1
            29   28  30 2
            30   29  31 2
            31   29  32 1
            32   31  33 1
            33   32  34 2
            34   33  35 2
            35   34  36 1
            36    2   3 1
            37   14  17 1
            38   23  25 1
            39   30  31 1
            40   34  35 1
            41    5  37 1
            42   37  38 1
            43   37  39 2
            44   22  40 1
            45   22  41 1

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