KEGG   DRUG: NitecaponeHelp
Entry
D03241                      Drug                                   

Name
Nitecapone (INN)
Formula
C12H11NO6
Exact mass
265.0586
Mol weight
265.2188
Structure
Mol fileKCF fileDB search
Class
Neuropsychiatric agent
 DG01497  Catechol O-methyltransferase inhibitor
 DG01967  Antiparkinson agent
Efficacy
Antiparkinsonian, COMT inhibitor
Comment
Nitrocatechols
Target
COMT [HSA:1312] [KO:K00545]
  Pathway
hsa04728  Dopaminergic synapse
Interaction
Drug interaction
Structure map
map07216  Catecholamine transferase inhibitors
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Methyltransferases
    COMT
     D03241  Nitecapone (INN)
BRITE hierarchy
Other DBs
CAS: 116313-94-1
PubChem: 17397394
ChEMBL: CHEMBL167055
LigandBox: D03241
NIKKAJI: J227.994K
LinkDB All DBs
KCF data Show

ATOM        19
            1   C8y C    32.0364  -16.4247
            2   C8x C    33.2365  -15.7316
            3   C2b C    30.8249  -15.7316
            4   C8x C    32.0307  -17.8287
            5   C8y C    34.4537  -16.4247
            6   C2c C    29.6131  -16.4190
            7   C8y C    33.2365  -18.5335
            8   C8y C    34.4537  -17.8287
            9   N2b N    35.6654  -15.7316 #+
            10  C5a C    28.4074  -15.7257
            11  C5a C    29.6131  -17.8111
            12  O1a O    33.2539  -19.9314
            13  O1a O    35.6713  -18.5276
            14  O3a O    35.6713  -14.3277
            15  O3a O    36.8770  -16.4190 #-
            16  C1a C    27.1960  -16.4131
            17  O5a O    28.4133  -14.3220
            18  C1a C    28.3767  -18.5249
            19  O5a O    30.8354  -18.5168
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14    9  15 1
            15   10  16 1
            16   10  17 2
            17    7   8 1
            18   11  18 1
            19   11  19 2

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