KEGG   COMPOUND: C05073Help
Entry
C05073                      Compound                               

Name
Coumermycin A1;
Coumermycin
Formula
C55H59N5O20
Exact mass
1109.3753
Mol weight
1110.0785
Structure
Mol fileKCF fileDB search
Remark
Same as: D02333
Reaction
Pathway
map00401  Novobiocin biosynthesis
map01130  Biosynthesis of antibiotics
Brite
Glycosides [BR:br08021]
 O-glycosides
  Coumarin glycosides
   C05073  Coumermycin A1
BRITE hierarchy
Other DBs
CAS: 4434-05-3
PubChem: 7522
ChEBI: 3907
KNApSAcK: C00002461
PDB-CCD: BHW[PDBj]
3DMET: B01806
NIKKAJI: J31.903A
KCF data Show

ATOM        80
            1   C8y C    44.4186  -24.9855
            2   C8y C    44.4186  -26.3562
            3   C8x C    45.5838  -27.0416
            4   C8x C    46.8175  -26.3562
            5   C8y C    46.8175  -24.9855
            6   C8y C    45.5838  -24.3001
            7   O7x O    43.2535  -24.3001
            8   C8y C    42.0198  -24.9855
            9   C8y C    42.0198  -26.3562
            10  C8y C    43.2535  -27.0416
            11  O1a O    43.2535  -28.4124
            12  O6a O    40.8547  -24.3001
            13  C1a C    45.5838  -22.9293
            14  O2a O    47.9826  -24.3001
            15  N1b N    40.8547  -27.0416
            16  C5a C    39.6895  -26.3562
            17  C8y C    38.5244  -27.0416
            18  O5a O    39.6895  -24.9855
            19  C8y C    37.4278  -26.2192
            20  C8y C    36.2626  -27.0416
            21  C8x C    36.6738  -28.3438
            22  N4x N    38.0446  -28.3438
            23  C1a C    37.4278  -24.8484
            24  C5a C    35.0975  -26.3562
            25  N1b N    33.9323  -27.0416
            26  C8y C    32.6986  -26.3562
            27  C8y C    31.5335  -27.0416
            28  O5a O    35.0975  -24.9855
            29  C8y C    32.6986  -24.9855
            30  O7x O    31.5335  -24.3001
            31  C8y C    30.3683  -24.9855
            32  C8y C    30.3683  -26.3562
            33  O6a O    33.8638  -24.3001
            34  O1a O    31.5335  -28.4124
            35  C8y C    29.1347  -24.3001
            36  C8y C    27.9695  -24.9855
            37  C8x C    27.9695  -26.3562
            38  C8x C    29.1347  -27.0416
            39  C1a C    29.1347  -22.9293
            40  O2a O    26.8044  -24.3001
            41  C1y C    26.8044  -21.9698
            42  C1y C    27.9914  -21.2844
            43  C1y C    27.9914  -19.9137
            44  C1y C    26.8044  -19.2283
            45  C1z C    25.6173  -19.9137
            46  O2x O    25.6173  -21.2844
            47  O2a O    26.8044  -17.8575
            48  C1a C    24.4468  -19.2377
            49  C1a C    24.4301  -20.5990
            50  C1a C    25.6173  -17.1722
            51  C1y C    47.9826  -21.9013
            52  O2x O    49.1697  -21.2844
            53  C1z C    49.1697  -19.9137
            54  C1y C    47.9826  -19.2283
            55  C1y C    46.7955  -19.9137
            56  C1y C    46.7955  -21.2844
            57  C1a C    50.3402  -19.2377
            58  C1a C    50.3403  -20.5896
            59  O2a O    47.9826  -17.8575
            60  C1a C    49.1697  -17.1722
            61  O1a O    29.1786  -21.9698
            62  O6a O    30.7769  -21.2844
            63  C7a C    30.7769  -19.9137
            64  O7a O    29.3842  -19.2283
            65  O7a O    45.4028  -19.2283
            66  C7a C    44.0100  -19.9137
            67  O6a O    44.0100  -21.2844
            68  O1a O    45.6084  -21.9698
            69  C8y C    31.9661  -19.2271
            70  C8y C    42.8209  -19.2271
            71  C8x C    31.9661  -17.8564
            72  C8x C    42.8209  -17.8564
            73  N4x N    33.2698  -19.6508
            74  C8y C    34.0755  -18.5417
            75  C8x C    33.2698  -17.4328
            76  C8x C    41.5173  -17.4328
            77  C8y C    40.7116  -18.5417
            78  N4x N    41.5173  -19.6507
            79  C1a C    35.4402  -18.5417
            80  C1a C    39.3468  -18.5417
BOND        88
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12   10  11 1
            13    8  12 2
            14    6  13 1
            15    5  14 1
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   17  22 1
            25   19  23 1
            26   20  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 2
            30   24  28 2
            31   26  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   27  32 1
            36   29  33 2
            37   27  34 1
            38   31  35 2
            39   35  36 1
            40   36  37 2
            41   37  38 1
            42   32  38 2
            43   35  39 1
            44   36  40 1
            45   41  40 1 #Down
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   44  45 1
            50   45  46 1
            51   41  46 1
            52   44  47 1 #Down
            53   45  48 1
            54   45  49 1
            55   47  50 1
            56   51  14 1 #Up
            57   51  52 1
            58   52  53 1
            59   53  54 1
            60   54  55 1
            61   55  56 1
            62   51  56 1
            63   53  57 1
            64   53  58 1
            65   54  59 1 #Up
            66   59  60 1
            67   42  61 1 #Up
            68   62  63 2
            69   63  64 1
            70   43  64 1 #Up
            71   55  65 1 #Down
            72   65  66 1
            73   66  67 2
            74   56  68 1 #Down
            75   63  69 1
            76   66  70 1
            77   69  71 2
            78   70  72 2
            79   69  73 1
            80   73  74 1
            81   74  75 2
            82   71  75 1
            83   72  76 1
            84   76  77 2
            85   77  78 1
            86   70  78 1
            87   74  79 1
            88   77  80 1

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