KEGG   COMPOUND: C12560Help
Entry
C12560                      Compound                               

Name
Saquinavir mesylate;
Saquinavir mesilate
Formula
C38H50N6O5. CH4SO3
Exact mass
766.3724
Mol weight
766.9465
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Same as: 
Pathway
Bile secretion
Other DBs
CAS: 
149845-06-7
PubChem: 
NIKKAJI: 
KCF data Show

ATOM        54
            1   S4a S    36.8301  -20.3041
            2   C1a C    35.4357  -20.2867
            3   O1d O    38.2247  -20.2984
            4   O1d O    36.8301  -18.8980
            5   O1d O    36.8244  -21.7044
            6   N1y N    28.9754  -18.1716
            7   C1y C    30.1832  -17.4690
            8   C1x C    28.9696  -19.5654
            9   C1b C    27.7674  -17.4690
            10  C1x C    31.3853  -18.1716
            11  C5a C    30.1832  -16.0752
            12  C1y C    30.1774  -20.2506
            13  C1c C    26.5596  -18.1658
            14  C1y C    31.3853  -19.5654
            15  N1b N    31.3911  -15.3843
            16  O5a O    28.9870  -15.3784
            17  C1x C    30.1716  -21.6386
            18  C1c C    25.3516  -17.4632
            19  O1a O    26.5537  -19.5596
            20  C1x C    32.5815  -20.2622
            21  C1d C    32.5991  -16.0811
            22  C1x C    31.3737  -22.3470
            23  C1b C    25.3575  -16.0636
            24  N1b N    24.1438  -18.1543
            25  C1x C    32.5699  -21.6560
            26  C8y C    26.5653  -15.3611
            27  C5a C    22.9474  -17.4573
            28  C8x C    27.7733  -14.6641
            29  C8x C    25.3516  -14.6758
            30  C1c C    21.7396  -18.1426
            31  O5a O    22.9474  -16.0579
            32  C8x C    27.7674  -13.2647
            33  C8x C    25.3459  -13.2762
            34  N1b N    20.5318  -17.4457
            35  C1b C    21.7338  -19.8848
            36  C8x C    26.5480  -12.5678
            37  C5a C    19.3238  -18.1369
            38  C5a C    22.9417  -20.5933
            39  C8y C    18.1217  -17.4457
            40  O5a O    19.3238  -19.5304
            41  N1a N    22.9417  -21.9871
            42  O5a O    24.1495  -19.9021
            43  N5x N    16.9080  -18.1310
            44  C8x C    18.1276  -16.0463
            45  C8y C    15.6999  -17.4341
            46  C8x C    16.9196  -15.3436
            47  C8y C    15.7117  -16.0346
            48  C8x C    14.5038  -18.1310
            49  C8x C    14.5038  -15.3378
            50  C8x C    13.2960  -17.4341
            51  C8x C    13.2960  -16.0346
            52  C1a C    33.8061  -16.7780
            53  C1a C    33.2898  -14.8844
            54  C1a C    31.8963  -17.2985
BOND        57
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     6   7 1
            6     6   8 1
            7     6   9 1
            8     7  10 1
            9     7  11 1 #Down
            10    8  12 1
            11    9  13 1
            12   10  14 1
            13   11  15 1
            14   11  16 2
            15   12  17 1
            16   13  18 1
            17   13  19 1 #Up
            18   14  20 1
            19   15  21 1
            20   17  22 1
            21   18  23 1 #Up
            22   18  24 1
            23   20  25 1
            24   23  26 1
            25   24  27 1
            26   26  28 2
            27   26  29 1
            28   27  30 1
            29   27  31 2
            30   28  32 1
            31   29  33 2
            32   30  34 1
            33   30  35 1 #Down
            34   32  36 2
            35   34  37 1
            36   35  38 1
            37   37  39 1
            38   37  40 2
            39   38  41 1
            40   38  42 2
            41   39  43 2
            42   39  44 1
            43   43  45 1
            44   44  46 2
            45   45  47 1
            46   45  48 2
            47   47  49 2
            48   48  50 1
            49   49  51 1
            50   12  14 1
            51   22  25 1
            52   33  36 1
            53   46  47 1
            54   50  51 2
            55   21  52 1
            56   21  53 1
            57   21  54 1

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