KEGG   DRUG: IsavuconazoniumHelp
Entry
D10644                      Drug                                   

Name
Isavuconazonium (USAN)
Formula
C35H35F2N8O5S
Exact mass
717.2419
Mol weight
717.7648
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG01840
Product (DG01840): D10643<US>
Efficacy
Antifungal
Comment
Active form of prodrug: Isavuconazole [DR:D10750]
Triazole derivative
Target
sterol 14alpha-demethylase [KO:K05917]
Brite
USP drug classification [BR:br08302]
 Antifungals
  Isavuconazonium
   D10644  Isavuconazonium (USAN)
BRITE hierarchy
Other DBs
CAS: 742049-41-8
PubChem: 254741605
ChEMBL: CHEMBL1183349
LinkDB All DBs
KCF data Show

ATOM        51
            1   C8y C    16.5900  -19.6000
            2   C1c C    17.7800  -18.9000
            3   C1d C    19.0400  -19.6000
            4   C1a C    17.7800  -17.5000
            5   S2x S    16.1700  -20.9300
            6   C8x C    14.7700  -20.9300
            7   C8y C    14.3500  -19.6000
            8   N5x N    15.4700  -18.7600
            9   C8x C    10.7100  -18.9000
            10  C8y C    10.7100  -17.5000
            11  C8x C    11.9000  -16.8000
            12  C8x C    13.1600  -17.5000
            13  C8y C    13.1600  -18.9000
            14  C8x C    11.9000  -19.6000
            15  C3b C     9.5200  -16.8000
            16  N3a N     8.3300  -16.1000
            17  C8y C    19.0400  -21.0000
            18  C1b C    20.2300  -18.9000
            19  N4y N    20.2300  -17.5000
            20  N5x N    19.1100  -16.7300
            21  C8x C    19.5300  -15.4000
            22  N5y N    20.9300  -15.4000 #+
            23  C8x C    21.3500  -16.6600
            24  C8y C    20.3000  -21.7000
            25  C8x C    20.3000  -23.1000
            26  C8x C    19.1100  -23.8000
            27  C8y C    17.8500  -23.1000
            28  C8x C    17.8500  -21.7000
            29  X   F    21.4200  -21.0700
            30  X   F    16.5200  -23.8700
            31  O1a O    17.8500  -20.3000
            32  C8x C    28.3500  -10.9900
            33  C8x C    27.7900   -9.7300
            34  C8x C    26.3900   -9.6600
            35  N5x N    25.5500  -10.8500
            36  C8y C    26.1800  -12.1800
            37  C8y C    27.6500  -12.1800
            38  C1b C    28.2800  -13.4400
            39  O7a O    29.6100  -13.4400
            40  C7a C    30.3100  -14.7700
            41  C1b C    31.7100  -14.7700
            42  N1b N    32.3400  -16.1000
            43  C1a C    33.7400  -16.1000
            44  O6a O    29.6100  -15.8900
            45  N1c N    25.4800  -13.2300
            46  C7a C    24.0800  -13.2300
            47  O6a O    23.4500  -11.9700
            48  C1a C    26.1100  -14.5600
            49  O7a O    23.3800  -14.3500
            50  C1c C    21.9100  -14.3500
            51  C1a C    21.2800  -13.1600
BOND        55
            1     1   2 1
            2     2   3 1
            3     2   4 1 #Down
            4     5   6 1
            5     6   7 2
            6     7   8 1
            7     8   1 2
            8     5   1 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15   13   7 1
            16   10  15 1
            17   15  16 3
            18    3  17 1
            19    3  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   19  23 1
            26   17  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   17  28 1
            32   24  29 1
            33   27  30 1
            34    3  31 1 #Up
            35   32  33 1
            36   33  34 2
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   32  37 2
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   40  44 2
            48   36  45 1
            49   45  46 1
            50   46  47 2
            51   45  48 1
            52   46  49 1
            53   49  50 1
            54   50  51 1
            55   22  50 1

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