KEGG   COMPOUND: C12034Help
Entry
C12034                      Compound                               

Name
Chlorobiphenyl-chloroeremomycin;
LY333328;
Oritavancin
Formula
C86H97Cl3N10O26
Exact mass
1790.5641
Mol weight
1793.1008
Structure
Mol fileKCF fileDB search
Remark
ATC code: J01XA05
Drug group: DG00632
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01X OTHER ANTIBACTERIALS
    J01XA Glycopeptide antibacterials
     J01XA05 Oritavancin
      C12034  Chlorobiphenyl-chloroeremomycin
BRITE hierarchy
Other DBs
CAS: 171099-57-3
PubChem: 14189
ChEBI: 82699
ChEMBL: CHEMBL1688530
NIKKAJI: J748.482H
LinkDB All DBs
KCF data Show

ATOM        125
            1   C8y C    26.3287  -25.5665
            2   C8y C    25.1443  -26.2405
            3   C8y C    27.5055  -26.2471
            4   O2a O    26.3296  -24.2043
            5   C8x C    25.1436  -27.6104
            6   O2x O    23.9752  -25.5599
            7   C8x C    27.5048  -27.6093
            8   O2x O    28.6974  -25.5882
            9   C1y C    27.4528  -22.4099
            10  C8y C    26.3276  -28.2984
            11  C8y C    22.7831  -26.2339
            12  C8y C    29.8816  -26.2688
            13  C1y C    27.4609  -21.0403
            14  O2x O    28.6366  -23.0980
            15  C1y C    26.3573  -29.6834
            16  C8y C    22.7750  -27.5961
            17  C8x C    21.6065  -25.5533
            18  C8y C    31.0661  -25.6025
            19  C8x C    29.8810  -27.6387
            20  O2a O    25.8970  -19.3355
            21  C1y C    28.6381  -20.3509
            22  C1y C    29.8290  -22.4089
            23  C5x C    25.1801  -30.3651
            24  N1x N    27.5259  -30.3717
            25  C8x C    21.5903  -28.2777
            26  X   Cl   23.9590  -28.2995
            27  C8x C    20.4295  -26.2198
            28  C8x C    32.2428  -26.2756
            29  X   Cl   31.0819  -24.2403
            30  C8x C    31.0648  -28.3269
            31  C1y C    27.5590  -17.3173
            32  C1y C    29.8298  -21.0315
            33  O1a O    28.6537  -18.9964
            34  C1b C    31.0130  -23.1122
            35  N1x N    23.9961  -29.6694
            36  O5x O    25.1794  -31.7273
            37  C5x C    28.7108  -29.6902
            38  C8y C    20.4214  -27.5820
            39  C8y C    32.2420  -27.6378
            40  C1x C    27.5672  -15.9476
            41  O2x O    28.7354  -17.9979
            42  O1a O    31.0220  -20.3729
            43  O1a O    32.3752  -23.1280
            44  C1y C    22.8188  -30.3510
            45  C1y C    29.8871  -30.3782
            46  O5x O    28.7264  -28.3280
            47  C1y C    19.2442  -28.2712
            48  C1y C    33.4260  -28.3410
            49  C1z C    28.7518  -15.2811
            50  C1y C    29.9200  -17.3316
            51  C8y C    22.8033  -31.7130
            52  C5x C    21.6425  -29.6630
            53  N1x N    31.0718  -29.6966
            54  C1b C    28.7027  -31.0597
            55  C1y C    19.2438  -29.6408
            56  O2a O    18.0679  -27.5755
            57  C1y C    33.4253  -29.7032
            58  O1a O    34.6183  -27.6672
            59  C1y C    29.9282  -15.9619
            60  C1a C    27.8040  -14.3144
            61  N1b N    29.7337  -14.3258
            62  C1a C    31.1040  -18.0121
            63  C8x C    21.6186  -32.3872
            64  C8x C    23.9873  -32.4015
            65  N1x N    20.4579  -30.3444
            66  O5x O    20.6567  -28.7562
            67  C5x C    32.2406  -30.3848
            68  C5a C    28.7018  -32.4221
            69  C5x C    18.0589  -30.3225
            70  N1b N    34.6093  -30.3914
            71  O1a O    31.1203  -15.2954
            72  C8y C    21.6103  -33.7569
            73  C8x C    23.9789  -33.7637
            74  O5x O    32.2402  -31.7470
            75  N1a N    29.8860  -33.1103
            76  O5a O    27.5173  -33.1035
            77  N1x N    18.0585  -31.6847
            78  O5x O    16.8826  -29.6266
            79  C5a C    35.7942  -29.7249
            80  C8y C    20.4184  -34.4157
            81  C8y C    22.7945  -34.4451
            82  C1y C    19.2425  -32.3729
            83  C1c C    36.9705  -30.4131
            84  O5a O    35.8098  -28.3629
            85  C8y C    19.2418  -33.7352
            86  C8y C    20.4177  -35.7856
            87  O1a O    22.7938  -35.8148
            88  C6a C    16.9491  -33.6684
            89  C1b C    36.9699  -31.7753
            90  N1b N    38.1627  -29.7468
            91  C8x C    18.0571  -34.4168
            92  C8x C    19.2405  -36.4670
            93  O1a O    21.6017  -36.4813
            94  O6a O    15.5871  -33.6601
            95  O6a O    16.9484  -35.0306
            96  C1c C    35.7929  -32.4570
            97  C1a C    39.3469  -30.4349
            98  C8y C    18.0565  -35.7865
            99  C1a C    34.1357  -32.4168
            100 C1a C    35.7922  -33.8192
            101 O1a O    16.8795  -36.4756
            102 C1y C    18.0598  -26.1972
            103 O2x O    19.2491  -25.5011
            104 C1y C    19.2409  -24.1231
            105 C1y C    18.0433  -23.4410
            106 C1z C    16.8538  -24.1371
            107 C1x C    16.8622  -25.5154
            108 C1a C    20.4302  -23.4269
            109 O1a O    18.0352  -22.0630
            110 C1a C    15.6419  -24.8157
            111 N1a N    15.8774  -23.1524
            112 C1b C    30.0875  -12.9991
            113 C8y C    31.4589  -13.0061
            114 C8x C    32.1386  -14.1976
            115 C8x C    32.1511  -11.8219
            116 C8x C    33.5228  -11.8289
            117 C8y C    34.2022  -13.0204
            118 C8y C    35.5739  -13.0277
            119 C8x C    33.5102  -14.2049
            120 C8x C    36.2535  -14.2191
            121 C8x C    36.2658  -11.8434
            122 C8x C    37.6375  -11.8505
            123 C8y C    38.3172  -13.0419
            124 C8x C    37.6252  -14.2261
            125 X   Cl   39.6888  -13.0492
BOND        137
            1    16  25 2
            2    16  26 1
            3    17  27 1
            4    18  28 2
            5    18  29 1
            6    19  30 1
            7    31  20 1 #Up
            8    21  32 1
            9    21  33 1 #Up
            10   22  34 1 #Up
            11   23  35 1
            12   23  36 2
            13   24  37 1
            14   25  38 1
            15   28  39 1
            16   31  40 1
            17   31  41 1
            18   32  42 1 #Down
            19   34  43 1
            20   44  35 1 #Down
            21   37  45 1
            22   37  46 2
            23   38  47 1
            24   39  48 1
            25   40  49 1
            26   41  50 1
            27   44  51 1
            28   44  52 1
            29   45  53 1
            30   45  54 1 #Up
            31   47  55 1
            32   47  56 1 #Down
            33   48  57 1
            34   48  58 1 #Up
            35   49  59 1
            36   49  60 1 #Up
            37   49  61 1 #Down
            38   50  62 1 #Down
            39   51  63 1
            40   51  64 2
            41   52  65 1
            42   52  66 2
            43   53  67 1
            44   54  68 1
            45   55  69 1
            46   57  70 1 #Up
            47   59  71 1 #Up
            48   63  72 2
            49   64  73 1
            50   67  74 2
            51   68  75 1
            52   68  76 2
            53   69  77 1
            54   69  78 2
            55   70  79 1
            56   72  80 1
            57   72  81 1
            58   77  82 1
            59   79  83 1
            60   79  84 2
            61   80  85 2
            62   80  86 1
            63   81  87 1
            64   82  88 1 #Down
            65   83  89 1
            66   83  90 1 #Down
            67   85  91 1
            68   86  92 2
            69   86  93 1
            70   88  94 1
            71   88  95 2
            72   89  96 1
            73   90  97 1
            74   91  98 2
            75   96  99 1
            76   96 100 1
            77   98 101 1
            78    7  10 2
            79   22  32 1
            80   27  38 2
            81   30  39 2
            82   50  59 1
            83   55  65 1 #Down
            84   57  67 1
            85   73  81 2
            86   82  85 1
            87   92  98 1
            88  102  56 1 #Up
            89    1   2 1
            90    1   3 2
            91    1   4 1
            92    2   5 2
            93    2   6 1
            94  102 103 1
            95  103 104 1
            96  104 105 1
            97  105 106 1
            98  106 107 1
            99  107 102 1
            100   3   7 1
            101 104 108 1 #Down
            102   3   8 1
            103 105 109 1 #Up
            104   9   4 1 #Up
            105 106 110 1 #Up
            106   5  10 1
            107 106 111 1 #Down
            108   6  11 1
            109  61 112 1
            110   8  12 1
            111 112 113 1
            112   9  13 1
            113 113 114 2
            114   9  14 1
            115 113 115 1
            116  10  15 1
            117 115 116 2
            118 114 119 1
            119  11  16 1
            120 116 117 1
            121  11  17 2
            122 117 118 1
            123  12  18 1
            124 117 119 2
            125  12  19 2
            126 118 120 2
            127  13  20 1 #Down
            128 118 121 1
            129  13  21 1
            130 121 122 2
            131  14  22 1
            132 122 123 1
            133  15  23 1
            134 123 124 2
            135 120 124 1
            136  15  24 1 #Up
            137 123 125 1

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