KEGG   COMPOUND: C15745Help
Entry
C15745                      Compound                               

Name
Aeruginopeptin 95B
Formula
C56H79N9O17
Exact mass
1149.5594
Mol weight
1150.2766
Structure
Mol fileKCF fileDB searchJmolKegDraw
Sequence
0 Hpl  1 Thr  2 Gln  3 Thr  4 Tyr  5 Ahp  6 Thr  7 Phe  8 Ile
(Cyclization: 3-8)
  Organism
Microcystis aeruginosa TAC 95
  Type
NRP
Comment
4 Tyr is modified by 1',2',3',4'-tetrahydro. (i.e. 1',2',3',4'-tetrahydrotyrosine, ThTyr)
7 Phe is modified by N-methyl. (i.e. N-Methylphenylalanine, MePhe)
Other DBs
PubChem: 
ChEBI: 
KNApSAcK: 
NIKKAJI: 
LinkDB All DBs
KCF data Show

ATOM        82
            1   C1y C    51.8000  -22.9600
            2   C5x C    51.8000  -24.3600
            3   N1y N    52.9900  -25.0600
            4   C1y C    54.2500  -24.3600
            5   C1x C    54.2500  -22.9600
            6   C1x C    52.9900  -22.2600
            7   O5x O    50.6100  -25.0600
            8   C1y C    52.9900  -26.4600
            9   C5x C    51.8000  -27.1600
            10  C1c C    54.1800  -27.1600
            11  C1a C    55.3700  -26.4600
            12  O1a O    54.1800  -28.4900
            13  O1a O    55.4400  -25.0600
            14  N1y N    51.8000  -28.5600
            15  O5x O    50.6100  -26.4600
            16  C1y C    50.6100  -29.2600
            17  C1a C    52.9900  -29.2600
            18  C5x C    49.4200  -28.5600
            19  C1b C    50.6100  -30.6600
            20  C8y C    51.8000  -31.3600
            21  N1x N    48.2300  -29.2600
            22  O5x O    49.4200  -27.1600
            23  C1y C    47.0400  -28.5600
            24  C7x C    47.0400  -27.1600
            25  N1x N    50.6100  -22.2600
            26  C5x C    49.4200  -22.9600
            27  C1y C    48.2300  -22.2600
            28  O5x O    49.4200  -24.3600
            29  N1x N    47.0400  -22.9600
            30  C1b C    48.2300  -20.8600
            31  C5x C    45.8500  -22.2600
            32  C1y C    44.6600  -22.9600
            33  O5x O    45.8500  -20.8600
            34  C1y C    44.6600  -24.3600
            35  C1c C    45.8500  -29.2600
            36  C1a C    44.6600  -28.5600
            37  C1b C    45.8500  -30.6600
            38  C1a C    44.6600  -31.3600
            39  O6a O    48.2300  -26.4600
            40  C8x C    51.8000  -32.6900
            41  C8x C    53.0600  -33.3900
            42  C8x C    54.2500  -32.6900
            43  C8x C    54.2500  -31.3600
            44  C8x C    53.0600  -30.6600
            45  C1y C    49.4200  -20.1600
            46  C1x C    50.6100  -20.8600
            47  C1x C    51.8700  -20.1600
            48  C1y C    51.8700  -18.7600
            49  C2x C    50.6800  -18.0600
            50  C2x C    49.4200  -18.7600
            51  O7x O    45.8500  -25.0600
            52  O1a O    53.0600  -18.0600
            53  C1a C    43.4700  -25.0600
            54  N1b N    43.4700  -22.2600
            55  C5a C    42.2800  -22.9600
            56  C1c C    41.0200  -22.2600
            57  N1b N    39.8300  -22.9600
            58  O5a O    42.2800  -24.3600
            59  C1b C    41.0200  -20.8600
            60  C1b C    39.8300  -20.1600
            61  C5a C    39.8300  -18.7600
            62  N1a N    38.6400  -18.0600
            63  O5a O    41.0200  -18.0600
            64  C5a C    38.6400  -22.2600
            65  C1c C    37.4500  -22.9600
            66  N1b N    36.2600  -22.2600
            67  C5a C    35.0700  -22.9600
            68  O5a O    38.6400  -20.8600
            69  C1c C    37.4500  -24.3600
            70  O1a O    36.2600  -25.0600
            71  C1a C    38.6400  -25.0600
            72  C1c C    33.9500  -22.2600
            73  O5a O    35.0700  -24.3600
            74  C1b C    32.7600  -22.9600
            75  O1a O    33.9500  -20.8600
            76  C8y C    31.5700  -22.2600
            77  C8x C    30.3800  -22.9600
            78  C8x C    29.1200  -22.2600
            79  C8y C    29.1200  -20.8600
            80  C8x C    30.3100  -20.1600
            81  C8x C    31.5700  -20.8600
            82  O1a O    27.9300  -20.1600
BOND        86
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 2
            8     3   8 1
            9     8   9 1
            10    8  10 1
            11   10  11 1
            12   10  12 1
            13    4  13 1
            14    9  14 1
            15    9  15 2
            16   14  16 1
            17   14  17 1
            18   16  18 1
            19   16  19 1
            20   19  20 1
            21   18  21 1
            22   18  22 2
            23   21  23 1
            24   23  24 1
            25    1  25 1
            26   25  26 1
            27   26  27 1
            28   26  28 2
            29   27  29 1
            30   27  30 1
            31   29  31 1
            32   31  32 1
            33   31  33 2
            34   32  34 1
            35   23  35 1
            36   35  36 1
            37   35  37 1
            38   37  38 1
            39   24  39 2
            40   20  40 2
            41   40  41 1
            42   41  42 2
            43   42  43 1
            44   43  44 2
            45   20  44 1
            46   30  45 1
            47   45  46 1
            48   46  47 1
            49   47  48 1
            50   48  49 1
            51   49  50 2
            52   45  50 1
            53   34  51 1
            54   48  52 1
            55   51  24 1
            56   34  53 1
            57   32  54 1
            58   54  55 1
            59   55  56 1
            60   56  57 1
            61   55  58 2
            62   56  59 1
            63   59  60 1
            64   60  61 1
            65   61  62 1
            66   61  63 2
            67   57  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   64  68 2
            72   65  69 1
            73   69  70 1
            74   69  71 1
            75   67  72 1
            76   67  73 2
            77   72  74 1
            78   72  75 1
            79   74  76 1
            80   76  77 2
            81   77  78 1
            82   78  79 2
            83   79  80 1
            84   80  81 2
            85   76  81 1
            86   79  82 1

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