KEGG   COMPOUND: C12046
Entry
C12046                      Compound                               
Name
Teicoplanin A2-2;
Teichomycin A2 factor 2
Formula
C88H97Cl2N9O33
Exact mass
1877.5566
Mol weight
1879.6583
Structure
Brite
Compounds with biological roles [BR:br08001]
 Antibiotics
  Polyketides and nonribosomal peptides
   Non-ribosomal peptides
    C12046  Teicoplanin A2-2
Other DBs
CAS: 91032-26-7
PubChem: 14201
NIKKAJI: J332.125H
LinkDB
KCF data

ATOM        132
            1   C1y C    39.1280  -15.0792
            2   O2x O    40.3450  -15.7455
            3   C1y C    41.5412  -15.0182
            4   C1y C    41.5095  -13.6186
            5   C1y C    40.2924  -12.9523
            6   C1y C    39.0962  -13.6796
            7   C1y C    29.5400  -18.9000
            8   C8y C    37.9400  -18.2700
            9   C8y C    36.7500  -18.9700
            10  C8y C    39.1300  -18.9000
            11  C8x C    36.7500  -20.3700
            12  O2x O    35.5600  -18.2700
            13  C8x C    39.1300  -20.3000
            14  O2x O    40.3900  -18.2000
            15  C8y C    38.0100  -21.0000
            16  C8y C    34.3700  -18.9700
            17  C8y C    41.5800  -18.9000
            18  C1y C    38.0100  -23.1700
            19  C8y C    34.3700  -20.3700
            20  C8x C    33.1100  -18.2700
            21  C8y C    42.7700  -18.2000
            22  C8x C    41.5800  -20.2300
            23  C5x C    36.8900  -23.8700
            24  N1x N    39.2700  -23.8000
            25  C8x C    33.1800  -21.0700
            26  X   Cl   35.5600  -21.0700
            27  C8x C    31.9900  -18.9700
            28  C8x C    43.9600  -18.8300
            29  X   Cl   42.7700  -16.8000
            30  C8x C    42.8400  -20.9300
            31  N1x N    35.6300  -23.1700
            32  O5x O    36.8900  -25.2700
            33  C5x C    40.4600  -23.1000
            34  C8y C    31.9900  -20.3700
            35  C8y C    43.9600  -20.2300
            36  C1y C    34.5100  -23.8700
            37  C1y C    41.6500  -23.7300
            38  O5x O    40.4600  -21.7000
            39  C1y C    30.8000  -21.1400
            40  C1x C    45.2200  -20.9300
            41  C8y C    34.5100  -25.2700
            42  C5x C    33.2500  -23.1700
            43  N1x N    42.8400  -23.0300
            44  C1y C    30.8000  -23.1700
            45  O2a O    29.5400  -20.4400
            46  C1y C    45.2200  -23.0300
            47  C8x C    33.2500  -25.9700
            48  C8x C    35.7000  -25.9700
            49  N1x N    32.0600  -23.8700
            50  C5x C    44.0300  -23.7300
            51  C5x C    29.6100  -23.9400
            52  C8y C    33.2500  -27.3700
            53  C8x C    35.7000  -27.3700
            54  O5x O    44.0300  -25.1300
            55  N1x N    29.6100  -25.2700
            56  O5x O    28.3500  -23.2400
            57  C8y C    32.0600  -28.0700
            58  C8y C    34.5100  -28.0700
            59  C1y C    30.8700  -25.9700
            60  C8y C    30.8700  -27.3700
            61  C8y C    32.0600  -29.4700
            62  O1a O    34.5100  -29.4700
            63  C6a C    28.5600  -27.3700
            64  C8x C    29.7500  -28.0700
            65  C8x C    30.9400  -30.1700
            66  O2a O    33.3200  -30.1700
            67  O6a O    27.1600  -27.3700
            68  O6a O    28.5600  -28.7700
            69  C8y C    29.7500  -29.4700
            70  O1a O    28.4900  -30.2400
            71  C1y C    33.3200  -31.5700
            72  C8y C    41.6500  -25.1300
            73  C8x C    40.4600  -25.8300
            74  C8y C    40.4600  -27.2300
            75  C8x C    41.6500  -27.9300
            76  C8y C    42.8400  -27.2300
            77  C8x C    42.8400  -25.8300
            78  O1a O    39.2700  -27.9300
            79  O5x O    33.2500  -21.7700
            80  O2x O    44.0553  -27.9251
            81  C8y C    44.0611  -29.3297
            82  C8y C    42.8285  -30.0486
            83  C8x C    42.8346  -31.4485
            84  C8x C    44.0501  -32.1432
            85  C8y C    45.2828  -31.4243
            86  C8x C    45.2766  -30.0243
            87  O1a O    41.6138  -29.3544
            88  C1y C    46.5062  -32.1235
            89  C5x C    47.6931  -31.4311
            90  O5x O    48.8907  -32.1156
            91  N1x N    47.6953  -23.7251
            92  N1a N    46.5125  -33.5296
            93  O2a O    37.9086  -15.8204
            94  C1b C    42.7579  -15.6847
            95  N1b N    37.8825  -13.0146
            96  O1a O    43.9652  -14.9510
            97  O1a O    40.4006  -11.5513
            98  O1a O    42.6921  -12.8999
            99  O2x O    30.7524  -18.2000
            100 C1y C    30.7524  -16.8000
            101 C1y C    29.5400  -16.1000
            102 C1y C    28.3276  -16.8000
            103 C1y C    28.3276  -18.2000
            104 C1b C    31.9479  -16.1096
            105 O1a O    27.1321  -16.1096
            106 O1a O    29.5400  -14.7000
            107 N1b N    27.1321  -18.8904
            108 C5a C    27.1320  -20.2997
            109 C1a C    25.9406  -20.9878
            110 O5a O    28.3654  -21.0121
            111 O1a O    33.1353  -16.7951
            112 C1y C    32.1076  -32.2700
            113 C1y C    32.1076  -33.6700
            114 C1y C    33.3200  -34.3700
            115 C1y C    34.5324  -33.6700
            116 O2x O    34.5324  -32.2700
            117 O1a O    33.3200  -35.7700
            118 O1a O    30.9121  -31.5796
            119 C1b C    35.7279  -34.3604
            120 O1a O    30.9121  -34.3604
            121 O1a O    36.9153  -33.6749
            122 C5a C    37.8513  -11.6201
            123 C1b C    36.6379  -10.9552
            124 O5a O    39.0614  -10.8848
            125 C1b C    35.4054  -11.7034
            126 C1b C    34.1836  -11.0333
            127 C1b C    32.9576  -11.7771
            128 C1b C    31.7327  -11.1049
            129 C1b C    30.5079  -11.8477
            130 C1c C    29.2827  -11.1750
            131 C1a C    28.0578  -11.9175
            132 C1a C    29.2528   -9.8000
BOND        145
            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    18  23 1
            8    18  24 1 #Up
            9    19  25 2
            10   19  26 1
            11   20  27 1
            12   21  28 2
            13   21  29 1
            14   22  30 1
            15   23  31 1
            16   23  32 2
            17   24  33 1
            18   25  34 1
            19   28  35 1
            20   36  31 1 #Down
            21   33  37 1
            22   33  38 2
            23   34  39 1
            24   35  40 1
            25   36  41 1
            26   36  42 1
            27   37  43 1 #Up
            28   39  44 1
            29   39  45 1 #Down
            30   40  46 1
            31   41  47 1
            32   41  48 2
            33   42  49 1
            34   43  50 1
            35   44  51 1
            36   47  52 2
            37   48  53 1
            38   50  54 2
            39   51  55 1
            40   51  56 2
            41   52  57 1
            42   52  58 1
            43   59  55 1
            44   57  60 2
            45   57  61 1
            46   58  62 1
            47   59  63 1 #Down
            48   60  64 1
            49   61  65 2
            50   61  66 1
            51   63  67 1
            52   63  68 2
            53   64  69 2
            54   69  70 1
            55   13  15 2
            56   27  34 2
            57   30  35 2
            58   44  49 1 #Down
            59   46  50 1
            60   53  58 2
            61   59  60 1
            62   65  69 1
            63   71  66 1 #Up
            64    8   9 1
            65    8  10 2
            66   37  72 1
            67    9  11 2
            68    9  12 1
            69   10  13 1
            70   10  14 1
            71   72  73 2
            72   73  74 1
            73   74  75 2
            74   75  76 1
            75   76  77 2
            76   77  72 1
            77   11  15 1
            78   74  78 1
            79   12  16 1
            80   14  17 1
            81   15  18 1
            82   16  19 1
            83   16  20 2
            84   17  21 1
            85   17  22 2
            86   42  79 2
            87    7  45 1 #Up
            88   76  80 1
            89   80  81 1
            90   81  82 2
            91   82  83 1
            92   83  84 2
            93   84  85 1
            94   85  86 2
            95   81  86 1
            96   82  87 1
            97   85  88 1
            98   88  89 1
            99   89  90 2
            100  46  91 1 #Up
            101  88  92 1 #Down
            102  91  89 1
            103   8  93 1
            104   1  93 1 #Up
            105   3  94 1 #Up
            106   6  95 1 #Down
            107  94  96 1
            108   5  97 1 #Up
            109   4  98 1 #Down
            110   7  99 1
            111  99 100 1
            112 100 101 1
            113 101 102 1
            114 102 103 1
            115   7 103 1
            116 100 104 1 #Up
            117 102 105 1 #Up
            118 101 106 1 #Down
            119 103 107 1 #Down
            120 107 108 1
            121 108 109 1
            122 108 110 2
            123 104 111 1
            124  71 112 1
            125 112 113 1
            126 113 114 1
            127 114 115 1
            128 115 116 1
            129  71 116 1
            130 114 117 1 #Up
            131 112 118 1 #Down
            132 115 119 1 #Down
            133 113 120 1 #Down
            134 119 121 1
            135  95 122 1
            136 122 123 1
            137 122 124 2
            138 123 125 1
            139 125 126 1
            140 126 127 1
            141 127 128 1
            142 128 129 1
            143 129 130 1
            144 130 131 1
            145 130 132 1

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