KEGG   COMPOUND: C07949Help
Entry
C07949                      Compound                               

Name
Tolcapone
Formula
C14H11NO5
Exact mass
273.0637
Mol weight
273.2408
Structure
Mol fileKCF fileDB search
Remark
Same as: D00786
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N04 ANTI-PARKINSON DRUGS
   N04B DOPAMINERGIC AGENTS
    N04BX Other dopaminergic agents
     N04BX01 Tolcapone
      D00786  Tolcapone (JAN/USAN/INN) <US>
USP drug classification [BR:br08302]
 Antiparkinson Agents
  Antiparkinson Agents, Other
   Tolcapone
    D00786  Tolcapone (JAN/USAN/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Methyltransferases
    COMT
     D00786  Tolcapone (JAN/USAN/INN) <US>
Drug classes of therapeutic agents [br08360.html]
 Neurological agents
  D00786
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00786
BRITE hierarchy
Other DBs
CAS: 134308-13-7
PubChem: 10150
ChEMBL: CHEMBL1324
PDB-CCD: TCW[PDBj]
NIKKAJI: J459.846F
LinkDB All DBs
KCF data Show

ATOM        20
            1   C8x C    20.6536  -17.2235
            2   C8y C    20.6536  -18.6241
            3   C8x C    21.8664  -19.3243
            4   C8x C    23.0794  -18.6241
            5   C8y C    23.0794  -17.2235
            6   C8x C    21.8664  -16.5233
            7   C8x C    25.5051  -18.6241
            8   C8y C    25.5051  -17.2235
            9   C5a C    24.2922  -16.5233
            10  C8y C    26.7180  -19.3243
            11  C8y C    27.9308  -18.6241
            12  C8y C    27.9308  -17.2235
            13  C8x C    26.7180  -16.5233
            14  C1a C    19.4408  -19.3243
            15  O5a O    24.2922  -15.1228
            16  O1a O    26.7180  -20.7245
            17  O1a O    29.1478  -19.3266
            18  N2b N    29.1478  -16.5210 #+
            19  O3a O    30.3457  -17.2127 #-
            20  O3a O    29.1478  -15.1230
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16    9  15 2
            17   10  16 1
            18   11  17 1
            19   12  18 1
            20   18  19 1
            21   18  20 2

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