KEGG   COMPOUND: C21581Help
Entry
C21581                      Compound                               

Name
Simvastatin acid;
Tenivastatin
Formula
C25H40O6
Exact mass
436.2825
Mol weight
436.5815
Structure
Mol fileKCF fileDB search
Other DBs
CAS: 121009-77-6
PubChem: 340125642
ChEMBL: CHEMBL1201391
PDB-CCD: SIM[PDBj]
LinkDB All DBs
KCF data Show

ATOM        31
            1   C1y C    19.2105  -18.8618
            2   C1y C    17.9993  -18.1597
            3   C2y C    19.2047  -20.2604
            4   C1y C    20.4217  -18.1656
            5   O7a O    17.9993  -16.7613
            6   C1x C    16.7822  -18.8618
            7   C2x C    20.4100  -20.9685
            8   C2x C    17.9993  -20.9625
            9   C1b C    20.4277  -16.7671
            10  C1y C    21.6330  -18.8736
            11  C7a C    16.7880  -16.0591
            12  C1y C    16.7822  -20.2604
            13  C2x C    21.6273  -20.2721
            14  C1d C    15.5768  -16.7613
            15  O6a O    16.7940  -14.6604
            16  C1a C    15.5709  -20.9625
            17  C1b C    14.3654  -16.0591
            18  C1a C    16.1091  -17.7032
            19  C1a C    14.8435  -17.7722
            20  C1a C    13.1542  -16.7554
            21  C1a C    22.8405  -18.1841
            22  C1b C    21.6273  -16.0838
            23  C1c C    21.5951  -14.7019
            24  O6a O    22.8643  -13.5163
            25  C6a C    22.8562  -12.1346
            26  C1b C    21.6555  -11.4507
            27  C1c C    20.5024  -12.1525
            28  C1b C    20.5104  -14.0181
            29  O1a O    19.2910  -11.4493
            30  O6a O    24.0553  -11.4326
            31  O1a O    23.1386  -14.5067
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13   11  14 1
            14   11  15 2
            15   12  16 1 #Down
            16   14  17 1
            17   14  18 1
            18   14  19 1
            19   17  20 1
            20    8  12 1
            21   10  13 1
            22   10  21 1 #Up
            23    9  22 1
            24   23  22 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   23  28 1
            30   27  29 1 #Up
            31   25  30 2
            32   23  31 1 #Down

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