KEGG   DRUG: TorcetrapibHelp
Entry
D06195                      Drug                                   

Name
Torcetrapib (USAN/INN)
Formula
C26H25F9N2O4
Exact mass
600.1671
Mol weight
600.4733
Structure
Mol fileKCF fileDB search
Efficacy
Anti-atherosclerotic, Cholesteryl ester transfer protein inhibitor
Comment
Treatment of atherosclerosis, Heart disease
Target
CETP [HSA:1071] [KO:K16835]
  Pathway
hsa04979  Cholesterol metabolism
Brite
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Digestive system
   Cholesterol metabolism
    CETP
     D06195  Torcetrapib (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 262352-17-0
PubChem: 47207853
ChEBI: 49203
ChEMBL: CHEMBL479527
PDB-CCD: 0RP[PDBj]
LigandBox: D06195
NIKKAJI: J1.996.201F
LinkDB All DBs
KCF data Show

ATOM        41
            1   C8y C    23.3800  -30.7300
            2   C8x C    23.3800  -32.1300
            3   C8y C    24.5924  -32.8300
            4   C8x C    25.8049  -32.1300
            5   C8y C    25.8049  -30.7300
            6   C8x C    24.5924  -30.0300
            7   C1d C    22.1676  -30.0300
            8   C1b C    27.0360  -30.0190
            9   C1d C    24.5924  -34.2298
            10  N1c N    28.2412  -30.7147
            11  C1y C    29.4235  -30.0319
            12  X   F    25.9924  -34.2298
            13  X   F    23.1924  -34.2298
            14  X   F    24.5924  -35.6298
            15  X   F    20.9551  -29.3300
            16  X   F    22.8676  -28.8176
            17  X   F    21.4676  -31.2424
            18  C8y C    30.6175  -30.7212
            19  C8y C    31.8299  -30.0212
            20  N1y N    31.8299  -28.6212
            21  C1y C    30.6360  -27.9319
            22  C1x C    29.4235  -28.6319
            23  C8x C    30.6175  -32.1212
            24  C8y C    31.8299  -32.8212
            25  C8x C    33.0423  -32.1212
            26  C8x C    33.0423  -30.7212
            27  C1d C    31.8298  -34.2299
            28  X   F    30.4298  -34.2299
            29  X   F    33.2298  -34.2299
            30  X   F    31.8298  -35.6299
            31  C7a C    33.0534  -27.9146
            32  O6a O    34.2624  -28.6125
            33  O7a O    33.0532  -26.5301
            34  C1b C    34.2556  -25.8355
            35  C1a C    35.4465  -26.5229
            36  C1b C    30.6359  -26.5302
            37  C1a C    29.4416  -25.8405
            38  C7a C    28.2416  -32.1296
            39  O7a O    29.4305  -32.8159
            40  O6a O    27.0057  -32.8439
            41  C1a C    29.4305  -34.2159
BOND        43
            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     1   7 1
            8     5   8 1
            9     3   9 1
            10    8  10 1
            11   11  10 1 #Up
            12    9  12 1
            13    9  13 1
            14    9  14 1
            15    7  15 1
            16    7  16 1
            17    7  17 1
            18   11  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   11  22 1
            24   18  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   19  26 2
            29   24  27 1
            30   27  28 1
            31   27  29 1
            32   27  30 1
            33   20  31 1
            34   31  32 2
            35   31  33 1
            36   33  34 1
            37   34  35 1
            38   21  36 1 #Up
            39   36  37 1
            40   10  38 1
            41   38  39 1
            42   38  40 2
            43   39  41 1

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