KEGG   DRUG: TolcaponeHelp
Entry
D00786                      Drug                                   

Name
Tolcapone (JAN/USAN/INN);
Tasmar (TN)
Product
  Generic
Formula
C14H11NO5
Exact mass
273.0637
Mol weight
273.2408
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Neuropsychiatric agent
 DG01497  Catechol O-methyltransferase inhibitor
 DG01967  Antiparkinson agent
Remark
Same as: C07949
ATC code: N04BX01
Product: D00786<US>
Efficacy
Antiparkinsonian, COMT inhibitor
  Disease
Idiopathic Parkinson disease [DS:H01600]
Parkinson disease [DS:H00057]
Comment
Nitrocatechols
Target
COMT [HSA:1312] [KO:K00545]
  Pathway
hsa04728  Dopaminergic synapse
Interaction
Drug interaction
Structure map
map07057  Antiparkinsonian agents
map07216  Catecholamine transferase inhibitors
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: 7847851
ChEBI: 63630
ChEMBL: CHEMBL1324
DrugBank: DB00323
PDB-CCD: TCW[PDBj]
LigandBox: D00786
NIKKAJI: J459.846F
LinkDB All DBs
KCF data Show

ATOM        20
            1   C8x C     9.9400   -9.8000
            2   C8y C     9.9400  -11.2000
            3   C8x C    11.1524  -11.9000
            4   C8x C    12.3649  -11.2000
            5   C8y C    12.3649   -9.8000
            6   C8x C    11.1524   -9.1000
            7   C8x C    14.7897  -11.2000
            8   C8y C    14.7897   -9.8000
            9   C5a C    13.5773   -9.1000
            10  C8y C    16.0022  -11.9000
            11  C8y C    17.2146  -11.2000
            12  C8y C    17.2146   -9.8000
            13  C8x C    16.0022   -9.1000
            14  C1a C     8.7276  -11.9000
            15  O5a O    13.5773   -7.7000
            16  O1a O    16.0022  -13.2997
            17  O1a O    18.4311  -11.9023
            18  N2b N    18.4311   -9.0977 #+
            19  O3a O    19.6286   -9.7892 #-
            20  O3a O    18.4311   -7.7002
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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