KEGG   COMPOUND: C20720
Entry
C20720                      Compound                               

Name
Desvancosaminyl-vancomycin;
Vancomycin pseudoaglycone;
Devancosaminyl-vancomycin
Formula
C59H62Cl2N8O22
Exact mass
1304.3356
Mol weight
1306.07
Structure
Reaction
Enzyme
2.4.1.310       2.4.1.311       2.4.1.322
Other DBs
PubChem: 254741189
KCF data

ATOM        91
            1   C8y C    19.9279  -18.7315
            2   C8y C    21.0503  -18.0300
            3   C8y C    18.7354  -18.0300
            4   O2a O    19.9279  -20.0643
            5   C8x C    21.0503  -16.6971
            6   O2x O    22.1727  -18.7315
            7   C8x C    18.7354  -16.6971
            8   O2x O    17.5428  -18.7315
            9   C1y C    18.7354  -21.8181
            10  C8y C    19.8578  -15.9956
            11  C8y C    23.3653  -18.0300
            12  C8y C    16.4204  -18.0300
            13  C1y C    18.7354  -23.1509
            14  O2x O    17.5428  -21.1166
            15  C1y C    19.8578  -13.8911
            16  C8y C    23.3653  -16.6971
            17  C8x C    24.5578  -18.6613
            18  C8y C    15.2279  -18.7315
            19  C8x C    16.4204  -16.6971
            20  C1y C    17.6130  -23.8524
            21  C1y C    16.4204  -21.8181
            22  C5x C    20.9802  -13.2597
            23  N1x N    18.6652  -13.2597
            24  C8x C    24.5578  -15.9956
            25  X   Cl   22.1727  -15.9956
            26  C8x C    25.6802  -18.0300
            27  C8x C    14.1055  -18.0300
            28  X   Cl   15.2279  -20.0643
            29  C8x C    15.2279  -15.9956
            30  C1y C    16.4204  -23.1509
            31  O1a O    17.6130  -25.1853
            32  N1x N    22.1727  -13.8911
            33  O5x O    20.9802  -11.8567
            34  C5x C    17.5428  -13.8911
            35  C8y C    25.6802  -16.6971
            36  C8y C    14.1055  -16.6971
            37  O1a O    15.2279  -23.8524
            38  C1y C    23.3653  -13.2597
            39  C1y C    16.3503  -13.2597
            40  O5x O    17.5428  -15.2240
            41  C1y C    26.8026  -15.9956
            42  C1y C    12.9129  -15.9956
            43  C8y C    23.3651  -11.8567
            44  C5x C    24.4877  -13.8911
            45  N1x N    15.2279  -13.8911
            46  C1y C    26.8026  -13.8911
            47  O1a O    27.9952  -16.6971
            48  C1y C    12.9129  -13.9612
            49  O1a O    11.7203  -16.6971
            50  C8x C    24.4877  -11.2254
            51  C8x C    22.1727  -11.2254
            52  N1x N    25.6101  -13.1896
            53  C5x C    14.0353  -13.2597
            54  C5x C    27.9952  -13.2597
            55  N1b N    11.7203  -13.2597
            56  C8y C    24.4877   -9.8925
            57  C8x C    22.1727   -9.8925
            58  O5x O    14.0353  -11.9269
            59  N1x N    27.9952  -11.8567
            60  O5x O    29.1176  -13.8911
            61  C5a C    10.5979  -13.8911
            62  C8y C    25.6802   -9.1910
            63  C8y C    23.2951   -9.1910
            64  C1y C    26.8026  -11.2254
            65  C1c C     9.4054  -13.2597
            66  O5a O    10.5979  -15.2240
            67  C8y C    26.8026   -9.8925
            68  C8y C    25.6801   -7.8582
            69  C6a C    29.0475   -9.9627
            70  C1b C     9.4054  -11.9269
            71  N1b N     8.2830  -13.8911
            72  C8x C    27.9952   -9.1910
            73  C8x C    26.8026   -7.2268
            74  O1a O    24.4877   -7.2268
            75  C8y C    27.9951   -7.8582
            76  O1a O    29.1176   -7.1567
            77  O5x O    24.4877  -15.2941
            78  O1a O    23.2951   -7.7880
            79  O6a O    30.2400  -10.6642
            80  O6a O    29.0475   -8.5597
            81  C1a C     8.2828  -15.3641
            82  C1c C     8.2128  -11.2254
            83  C1a C     7.0203  -11.9269
            84  C1a C     8.2128   -9.8925
            85  C1b C    16.3503  -11.0851
            86  C5a C    17.5428  -10.3836
            87  N1a N    18.7354  -11.0149
            88  O5a O    17.5428   -8.9806
            89  C1b C    15.2279  -21.1166
            90  O1a O    14.0353  -21.8181
            91  O1a O    19.9625  -23.8311
BOND        99
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     9   4 1 #Up
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 2
            19   13  20 1
            20   14  21 1
            21   15  22 1
            22   15  23 1 #Up
            23   16  24 2
            24   16  25 1
            25   17  26 1
            26   18  27 2
            27   18  28 1
            28   19  29 1
            29   20  30 1
            30   20  31 1 #Up
            31   22  32 1
            32   22  33 2
            33   23  34 1
            34   24  35 1
            35   27  36 1
            36   30  37 1 #Down
            37   32  38 1
            38   34  39 1
            39   34  40 2
            40   35  41 1
            41   36  42 1
            42   38  43 1
            43   38  44 1 #Down
            44   39  45 1
            45   41  46 1
            46   41  47 1 #Down
            47   42  48 1
            48   42  49 1 #Up
            49   43  50 1
            50   43  51 2
            51   44  52 1
            52   45  53 1
            53   46  54 1
            54   48  55 1 #Up
            55   50  56 2
            56   51  57 1
            57   53  58 2
            58   54  59 1
            59   54  60 2
            60   55  61 1
            61   56  62 1
            62   56  63 1
            63   59  64 1
            64   61  65 1
            65   61  66 2
            66   62  67 2
            67   62  68 1
            68   64  69 1 #Down
            69   65  70 1
            70   65  71 1 #Down
            71   67  72 1
            72   68  73 2
            73   68  74 1
            74   72  75 2
            75   75  76 1
            76    7  10 2
            77   21  30 1
            78   26  35 2
            79   29  36 2
            80   46  52 1 #Down
            81   48  53 1
            82   57  63 2
            83   64  67 1
            84   73  75 1
            85   44  77 2
            86   63  78 1
            87   69  79 1
            88   69  80 2
            89   71  81 1
            90   70  82 1
            91   82  83 1
            92   82  84 1
            93   39  85 1 #Up
            94   85  86 1
            95   86  87 1
            96   86  88 2
            97   21  89 1 #Up
            98   89  90 1
            99   13  91 1 #Down

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