KEGG   DRUG: Ibrexafungerp
Entry
D11544                      Drug                                   

Name
Ibrexafungerp (USAN)
Formula
C44H67N5O4
Exact mass
729.5193
Mol weight
730.0339
Structure
Simcomp
Remark
Chemical structure group: DG03047
Efficacy
Antifungal, Cell wall biosynthesis inhibitor
Comment
Treatment of invasive fungal infections due to Candida spp. or Aspergillus spp.
Target
beta-1,3-glucan synthase [KO:K00706]
  Pathway
ko00500  Starch and sucrose metabolism
Other DBs
CAS: 1207753-03-4
PubChem: 384585520
ChEMBL: CHEMBL4297513
LinkDB
KCF data

ATOM        53
            1   C2x C    15.3300  -15.6800
            2   C2y C    15.3300  -17.0800
            3   C1y C    16.5200  -17.7800
            4   C1z C    17.7800  -17.0800
            5   C1z C    17.7800  -15.6800
            6   C1x C    16.5200  -14.9800
            7   C1x C    18.9700  -17.7800
            8   C1x C    20.1600  -17.0800
            9   C1z C    20.1600  -15.6800
            10  C1y C    18.9700  -14.9800
            11  C1c C    21.3500  -14.9800
            12  C1c C    22.5400  -15.6800
            13  C1a C    23.7300  -14.9800
            14  C1a C    22.5400  -17.0800
            15  C1z C    14.1400  -17.7800
            16  C1y C    14.1400  -19.1800
            17  C1x C    15.3300  -19.8800
            18  C1x C    16.5200  -19.1800
            19  C1x C    12.8800  -17.0800
            20  O2x O    11.6900  -17.7800
            21  C1x C    11.6900  -19.1800
            22  C1z C    12.8800  -19.8800
            23  C1a C    21.3500  -13.5800
            24  C1a C    20.1600  -14.2800
            25  C6a C    18.9700  -13.1600
            26  C1a C    17.7800  -14.2800
            27  C1a C    17.7800  -18.4800
            28  C1a C    12.8800  -21.2800
            29  C1x C    12.5300  -16.0300
            30  C1y C    10.5000  -17.0100
            31  C1y C    10.6400  -19.4600
            32  C1b C     8.2600  -19.4600
            33  O2a O     9.4500  -20.1600
            34  C1d C     7.0700  -20.1600
            35  C1d C     5.8800  -19.4600
            36  C1a C     6.3700  -21.3500
            37  N1a N     7.7700  -21.3500
            38  C1a C     4.6900  -20.1600
            39  C1a C     5.8800  -18.0600
            40  C1a C     4.6200  -18.7600
            41  N4y N     9.3100  -16.3100
            42  C8y C     9.1700  -14.9100
            43  N5x N     7.7700  -14.6300
            44  C8x C     7.0700  -15.8200
            45  N5x N     7.9800  -16.8700
            46  C8y C    10.2200  -13.9300
            47  C8x C    11.5500  -14.4200
            48  C8x C    12.6000  -13.4400
            49  N5x N    12.3200  -12.1100
            50  C8x C    10.9200  -11.6900
            51  C8x C     9.9400  -12.6000
            52  O6a O    17.7576  -12.4600
            53  O6a O    20.1824  -12.4600
BOND        59
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 1
            16    2  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20    3  18 1
            21   19  20 1
            22   20  21 1
            23   22  21 1 #Up
            24   16  22 1
            25   11  23 1 #Down
            26    9  24 1 #Down
            27   10  25 1 #Down
            28    5  26 1 #Down
            29    4  27 1 #Up
            30   22  28 1
            31   15  19 1 #Up
            32   15  29 1
            33   29  30 1
            34   22  31 1
            35   31  30 1
            36   32  33 1
            37   31  33 1 #Up
            38   32  34 1
            39   34  35 1
            40   34  36 1 #Up
            41   34  37 1 #Down
            42   35  38 1
            43   35  39 1
            44   35  40 1
            45   30  41 1 #Down
            46   41  42 1
            47   42  43 2
            48   43  44 1
            49   44  45 2
            50   41  45 1
            51   42  46 1
            52   46  47 2
            53   47  48 1
            54   48  49 2
            55   49  50 1
            56   50  51 2
            57   46  51 1
            58   25  52 2
            59   25  53 1

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