KEGG   COMPOUND: C07397Help
Entry
C07397                      Compound                               

Name
Quetiapine;
2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol
Formula
C21H25N3O2S
Exact mass
383.1667
Mol weight
383.5071
Structure
Mol fileKCF fileDB search
Remark
Same as: D08456
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N05 PSYCHOLEPTICS
   N05A ANTIPSYCHOTICS
    N05AH Diazepines, oxazepines and thiazepines
     N05AH04 Quetiapine
      D08456  Quetiapine (INN)
USP drug classification [BR:br08302]
 Antidepressants
  Antidepressants, Other
   Quetiapine
    D08456  Quetiapine (INN)
 Antipsychotics
  2nd Generation/Atypical
   Quetiapine
    D08456  Quetiapine (INN)
 Bipolar Agents
  Bipolar Agents, Other
   Quetiapine
    D08456  Quetiapine (INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD2
     D08456  Quetiapine (INN)
   Serotonin
    HTR2A
     D08456  Quetiapine (INN)
BRITE hierarchy
Other DBs
CAS: 111974-69-7
PubChem: 9601
ChEBI: 8707
ChEMBL: CHEMBL716
NIKKAJI: J386.371I
LinkDB All DBs
KCF data Show

ATOM        27
            1   C8y C    21.6300  -17.7800
            2   N2x N    22.4700  -16.6600
            3   C2y C    23.8700  -16.6600
            4   C8y C    24.7800  -17.7100
            5   C8y C    21.9100  -19.1100
            6   C8y C    24.5000  -19.1100
            7   S2x S    23.2400  -19.7400
            8   C8x C    25.5500  -20.0200
            9   C8x C    26.8800  -19.6000
            10  C8x C    27.1600  -18.2000
            11  C8x C    26.1100  -17.2900
            12  C8x C    20.2300  -17.3600
            13  C8x C    19.2500  -18.3400
            14  C8x C    19.6000  -19.7400
            15  C8x C    20.9300  -20.0900
            16  N1y N    24.5000  -15.4000
            17  C1x C    25.8300  -15.2600
            18  C1x C    26.4600  -14.0000
            19  N1y N    25.6200  -12.8100
            20  C1x C    24.2900  -12.9500
            21  C1x C    23.6600  -14.2100
            22  C1b C    26.2500  -11.5500
            23  C1b C    27.5800  -11.5500
            24  O2a O    28.4200  -12.7400
            25  C1b C    29.7500  -12.7400
            26  C1b C    30.5200  -13.7200
            27  O1a O    32.0600  -13.7200
BOND        30
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     6   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    4  11 2
            13    1  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    5  15 2
            18    3  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   19  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1

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