KEGG   COMPOUND: C20882
Entry
C20882                      Compound                               

Name
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutamyl-LL-2,6-diaminopimeloyl-(glycyl)-D-alanyl-D-lactate;
Und-PP-MurNAc-(GlcNAc)-L-Ala-D-Glu-LL-dap-(Gly)-D-Ala-D-Lac;
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-gamma-D-glutamyl-LL-2,6-diaminopimeloyl-(glycyl)-D-alanyl-D-lactate
Formula
C97H158N8O30P2
Exact mass
1977.0559
Mol weight
1978.2755
Structure
Pathway
map01502  Vancomycin resistance
Other DBs
PubChem: 254741348
LinkDB
KCF data

ATOM        137
            1   C1b C    38.0800   -9.5900
            2   C1b C    37.0300  -10.2900
            3   C2c C    35.7700   -9.5900
            4   C1a C    35.7700   -8.1900
            5   C1b C    34.5800  -11.6900
            6   C2b C    34.5800  -10.2900
            7   C1a C    51.8000  -10.2900
            8   C2c C    50.5400   -9.5900
            9   C2b C    49.2800  -10.2900
            10  C1a C    50.5400   -8.1900
            11  C1b C    48.0200   -9.5900
            12  C1b C    46.8300  -10.2900
            13  C2c C    45.5700   -9.5900
            14  C2b C    44.3100  -10.2900
            15  C1a C    45.5700   -8.1900
            16  C1b C    43.0500   -9.5900
            17  C1b C    41.8600  -10.2900
            18  C2c C    40.6000   -9.5900
            19  C2b C    39.3400  -10.2900
            20  C1a C    40.6000   -8.1900
            21  C1y C    25.8300  -13.5800
            22  C1y C    25.8300  -14.9800
            23  O2x O    24.6400  -12.9500
            24  O2b O    27.0200  -12.9500
            25  C1y C    24.6400  -15.6800
            26  C1y C    23.5200  -13.5800
            27  P1b P    28.4200  -12.9500
            28  C1y C    23.5200  -14.9800
            29  O2a O    24.6400  -19.6000
            30  C1b C    22.3300  -12.9500
            31  O2c O    29.8200  -12.9500
            32  O1c O    28.4200  -11.4800
            33  O1c O    28.4200  -14.2800
            34  O2a O    20.0900  -14.7700
            35  O1a O    21.0000  -13.5800
            36  P1b P    31.1500  -12.9500
            37  O2b O    32.5500  -12.9500
            38  O1c O    31.1500  -11.4800
            39  O1c O    31.1500  -14.2800
            40  N1b N    27.0200  -15.6800
            41  C5a C    27.0200  -17.0800
            42  C1a C    28.2800  -17.7800
            43  O5a O    25.8300  -17.7800
            44  C1c C    23.4500  -20.3000
            45  C1a C    22.1900  -19.6000
            46  C5a C    23.4500  -22.0500
            47  N1b N    22.1900  -22.7500
            48  O5a O    24.6400  -22.7500
            49  C1c C    21.0000  -22.0500
            50  C5a C    19.8100  -22.7500
            51  N1b N    18.6200  -22.0500
            52  C1c C    17.3600  -22.7500
            53  C1b C    16.1700  -22.0500
            54  C1b C    14.9800  -22.7500
            55  C5a C    13.7900  -22.0500
            56  C6a C    17.3600  -24.1500
            57  O6a O    16.1700  -24.8500
            58  O6a O    18.6200  -24.8500
            59  O5a O    19.8100  -24.0100
            60  C1a C    21.0000  -20.7200
            61  O5a O    13.7900  -20.6500
            62  N1b N    12.6000  -22.7500
            63  C1c C    11.3400  -22.0500
            64  C5a C    10.1500  -22.7500
            65  N1b N     8.9600  -22.0500
            66  O5a O    10.1500  -24.1500
            67  C1c C     7.7700  -22.7500
            68  C7a C     6.5100  -22.0500
            69  O7a O     5.3200  -22.7500
            70  C1c C     4.1300  -22.0500
            71  C6a C     2.9400  -22.7500
            72  C1a C     4.1300  -20.6500
            73  O6a O     1.7500  -22.0500
            74  O6a O     2.9400  -24.1500
            75  C1a C     7.7700  -24.1500
            76  O6a O     6.5100  -20.6500
            77  C1b C    11.3400  -20.6500
            78  C1b C    10.1500  -19.9500
            79  C1b C    10.1500  -18.4800
            80  C1c C     8.9600  -17.7800
            81  C6a C     7.7700  -18.4800
            82  O6a O     6.5100  -17.7800
            83  O6a O     7.7700  -19.8800
            84  N1b N     8.9600  -15.1900
            85  C1y C    18.6900  -17.5700
            86  C1y C    17.5000  -18.2700
            87  C1y C    18.6900  -16.1700
            88  C1y C    16.3100  -17.5700
            89  O1a O    17.5000  -19.6700
            90  O2x O    17.5000  -15.4700
            91  C1y C    16.3100  -16.1700
            92  O1a O    15.0500  -18.2700
            93  C1b C    15.0500  -15.4700
            94  O1a O    14.0000  -16.3800
            95  N1b N    19.9500  -18.2700
            96  C5a C    21.2100  -17.5700
            97  C1a C    22.4700  -18.2700
            98  O5a O    21.2100  -16.2400
            99  C5a C    10.1500  -14.4900
            100 C1b C    11.3400  -15.2600
            101 O5a O    10.2200  -13.0900
            102 N1a N    12.5300  -14.6300
            103 C1b C    37.0300  -10.2900
            104 C2c C    35.7700   -9.5900
            105 C1a C    35.7700   -8.1900
            106 C1b C    34.5800  -11.6900
            107 C2b C    34.5800  -10.2900
            108 C1b C    37.0300  -10.2900
            109 C2c C    35.7700   -9.5900
            110 C1a C    35.7700   -8.1900
            111 C1b C    34.5800  -11.6900
            112 C2b C    34.5800  -10.2900
            113 C1b C    37.0300  -10.2900
            114 C2c C    35.7700   -9.5900
            115 C1a C    35.7700   -8.1900
            116 C1b C    34.5800  -11.6900
            117 C2b C    34.5800  -10.2900
            118 C1b C    37.0300  -10.2900
            119 C2c C    35.7700   -9.5900
            120 C1a C    35.7700   -8.1900
            121 C1b C    34.5800  -11.6900
            122 C2b C    34.5800  -10.2900
            123 C1b C    37.0300  -10.2900
            124 C2c C    35.7700   -9.5900
            125 C1a C    35.7700   -8.1900
            126 C1b C    34.5800  -11.6900
            127 C2b C    34.5800  -10.2900
            128 C1b C    37.0300  -10.2900
            129 C2c C    35.7700   -9.5900
            130 C1a C    35.7700   -8.1900
            131 C1b C    34.5800  -11.6900
            132 C2b C    34.5800  -10.2900
            133 C1b C    37.0300  -10.2900
            134 C2c C    35.7700   -9.5900
            135 C1a C    35.7700   -8.1900
            136 C1b C    34.5800  -11.6900
            137 C2b C    34.5800  -10.2900
BOND        138
            1    11  12 1
            2    12  13 1
            3    13  14 2
            4    13  15 1
            5    14  16 1
            6     9  11 1
            7     7   8 1
            8     8   9 2
            9    16  17 1
            10   17  18 1
            11   18  19 2
            12   18  20 1
            13   19   1 1
            14    8  10 1
            15   21  22 1
            16   21  23 1
            17   21  24 1 #Down
            18   22  25 1
            19   23  26 1
            20   24  27 1
            21   25  28 1
            22   25  29 1 #Up
            23   26  30 1 #Up
            24   27  31 1
            25   27  32 2
            26   27  33 1
            27   28  34 1 #Down
            28   30  35 1
            29   31  36 1
            30   36  37 1
            31   36  38 2
            32   36  39 1
            33   26  28 1
            34   22  40 1 #Down
            35   40  41 1
            36   41  42 1
            37   41  43 2
            38   29  44 1
            39   44  45 1 #Up
            40   44  46 1
            41   46  47 1
            42   46  48 2
            43   47  49 1
            44   49  50 1
            45   50  51 1
            46   51  52 1
            47   52  53 1
            48   53  54 1
            49   54  55 1
            50   52  56 1 #Up
            51   56  57 2
            52   56  58 1
            53   50  59 2
            54   49  60 1 #Down
            55   55  61 2
            56   55  62 1
            57   62  63 1
            58   63  64 1
            59   64  65 1
            60   64  66 2
            61   65  67 1
            62   67  68 1
            63   68  69 1
            64   69  70 1
            65   70  71 1
            66   70  72 1 #Up
            67   71  73 1
            68   71  74 2
            69   67  75 1 #Down
            70   68  76 2
            71   63  77 1 #Down
            72   77  78 1
            73   78  79 1
            74   79  80 1
            75   80  81 1
            76   81  82 1
            77   81  83 2
            78   80  84 1 #Up
            79   85  86 1
            80   85  87 1
            81   86  88 1
            82   86  89 1 #Up
            83   87  90 1
            84   87  34 1 #Either
            85   88  91 1
            86   88  92 1 #Down
            87   91  93 1 #Up
            88   93  94 1
            89   90  91 1
            90   85  95 1 #Down
            91   95  96 1
            92   96  97 1
            93   96  98 2
            94   99 100 1
            95   99  84 1
            96   99 101 2
            97  100 102 1
            98    1   2 1
            99    3   4 1
            100   3   2 1
            101   5   6 1
            102   6   3 2
            103   5 103 1
            104 104 105 1
            105 104 103 1
            106 106 107 1
            107 107 104 2
            108 106 108 1
            109 109 110 1
            110 109 108 1
            111 111 112 1
            112 112 109 2
            113 111 113 1
            114 114 115 1
            115 114 113 1
            116 116 117 1
            117 117 114 2
            118 116 118 1
            119 119 120 1
            120 119 118 1
            121 121 122 1
            122 122 119 2
            123 121 123 1
            124 124 125 1
            125 124 123 1
            126 126 127 1
            127 127 124 2
            128 126 128 1
            129 129 130 1
            130 129 128 1
            131 131 132 1
            132 132 129 2
            133 131 133 1
            134 134 135 1
            135 134 133 1
            136 136 137 1
            137 137 134 2
            138 136  37 1
BRACKET     1    34.2300  -12.7400   34.2300   -7.5600
            1    37.2400   -7.5600   37.2400  -12.7400
            1  8
 ORIGINAL  1    2   3   4   5   6
 REPEAT    1  103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118
            1  119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134
            1  135 136 137

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