KEGG   COMPOUND: C11612Help
Entry
C11612                      Compound                               

Name
Polymyxin B
Formula
C55H95N16O13R
Structure
Mol fileKCF fileDB search
Remark
Same as: D08401
Comment
Generic compound
Polymyxin B1 (R = CH3)
Polymyxin B2 (R = H)
Pathway
map02010  ABC transporters
map02020  Two-component system
Brite
Compounds with biological roles [BR:br08001]
 Antibiotics
  Polyketides and nonribosomal peptides
   Non-ribosomal peptides
    C11612  Polymyxin B
Lipids [BR:br08002]
 PK  Polyketides
  PK14 Non-ribosomal peptide/polyketide hybrids
   C11612  Polymyxin B
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A07 ANTIDIARRHEALS, INTESTINAL ANTIINFLAMMATORY/ANTIINFECTIVE AGENTS
   A07A INTESTINAL ANTIINFECTIVES
    A07AA Antibiotics
     A07AA05 Polymyxin B
      D08401  Polymyxin B (INN)
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01X OTHER ANTIBACTERIALS
    J01XB Polymyxins
     J01XB02 Polymyxin B
      D08401  Polymyxin B (INN)
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01A ANTIINFECTIVES
    S01AA Antibiotics
     S01AA18 Polymyxin B
      D08401  Polymyxin B (INN)
  S02 OTOLOGICALS
   S02A ANTIINFECTIVES
    S02AA Antiinfectives
     S02AA11 Polymyxin B
      D08401  Polymyxin B (INN)
  S03 OPHTHALMOLOGICAL AND OTOLOGICAL PREPARATIONS
   S03A ANTIINFECTIVES
    S03AA Antiinfectives
     S03AA03 Polymyxin B
      D08401  Polymyxin B (INN)
USP drug classification [BR:br08302]
 Antibacterials
  Antibacterials, Other
   Polymyxin B
    D08401  Polymyxin B (INN)
Risk category of Japanese OTC drugs [BR:br08312]
 Second-class OTC drugs
  Inorganic and organic chemicals
   Polymyxin B
    D08401  Polymyxin B (INN)
BRITE hierarchy
Other DBs
CAS: 1404-26-8
PubChem: 13777
ChEBI: 59063
LIPIDMAPS: LMPK14000008
NIKKAJI: J301.776A
KCF data Show

ATOM        85
            1   N1b N    30.8251  -19.9729
            2   C1c C    29.7148  -13.8034
            3   C5a C    30.8751  -13.1257
            4   O5a O    30.8673  -11.7784
            5   N1b N    28.5429  -13.1320
            6   C1c C    36.6541  -19.3830
            7   N1b N    34.3226  -19.3705
            8   C1c C    33.1529  -20.0379
            9   C5a C    31.9949  -19.3578
            10  O5a O    31.9903  -18.2361
            11  C5a C    35.4881  -20.0438
            12  O5a O    35.4846  -21.3982
            13  N1b N    36.6456  -18.0287
            14  C5a C    37.8159  -17.3444
            15  O5a O    38.9873  -18.0144
            16  C1c C    37.7652  -14.0642
            17  N1b N    32.0463  -13.7961
            18  C1c C    33.2172  -13.1118
            19  C5a C    34.3812  -13.7890
            20  O5a O    34.3460  -15.1365
            21  N1b N    35.5452  -13.1047
            22  C1b C    38.8828  -13.3143
            23  C1c C    40.0944  -13.9086
            24  C1a C    41.2190  -13.1587
            25  C1a C    40.1182  -15.2528
            26  C1b C    33.2142  -11.7645
            27  C8y C    34.3800  -11.0846
            28  C8x C    35.5414  -11.7623
            29  C8x C    36.7073  -11.0824
            30  C8x C    36.7042   -9.7351
            31  C8x C    35.5353   -9.0605
            32  C8x C    34.3695   -9.7403
            33  C1b C    37.8287  -20.0528
            34  C1b C    37.8291  -21.4072
            35  N1a N    38.9966  -22.0770
            36  C1b C    33.1446  -21.3923
            37  C1b C    31.9732  -22.0551
            38  N1a N    31.9647  -23.4096
            39  C1b C    29.7187  -15.1509
            40  C1b C    30.8881  -15.8246
            41  N1a N    32.0675  -15.2146
            42  C1c C    29.6798  -19.2476
            43  C1c C    29.6660  -17.8314
            44  C5a C    28.4854  -19.8757
            45  N1b N    27.3471  -19.1575
            46  O5a O    28.5064  -21.2289
            47  C1b C    27.4033  -17.8112
            48  C1a C    30.8603  -17.2033
            49  O1a O    28.5276  -17.1131
            50  C1b C    26.2580  -17.0859
            51  C5a C    26.9884  -13.1260
            52  O5a O    26.3867  -11.9558
            53  C1c C    26.3061  -14.3609
            54  N1b N    25.1049  -13.6480
            55  C5a C    23.9409  -14.3252
            56  C1c C    22.7769  -13.6480
            57  O5a O    23.9409  -15.6727
            58  N1b N    21.6087  -14.3239
            59  C5a C    20.4422  -13.6451
            60  C1b C    22.7786  -12.3007
            61  C1b C    23.9467  -11.6319
            62  N1a N    23.9483  -10.2775
            63  O5a O    20.4439  -12.2978
            64  C1c C    19.2742  -14.3210
            65  N1b N    18.1006  -13.6423
            66  C1c C    19.2725  -16.0183
            67  O1a O    20.4390  -16.6971
            68  C1a C    18.0972  -16.6940
            69  C5a C    16.9326  -14.3181
            70  C1c C    15.7661  -13.6465
            71  O5a O    16.9309  -15.6654
            72  N1b N    14.5979  -14.3151
            73  C5a C    13.4314  -13.6436
            74  C1b C    12.2633  -14.3122
            75  C1b C    15.7678  -12.2921
            76  C1b C    16.9358  -11.6233
            77  N1a N    16.9375  -10.2689
            78  O5a O    13.4330  -12.2892
            79  C1b C    11.0897  -13.6406
            80  C1b C     9.9217  -14.3093
            81  C1b C     8.7552  -13.6377
            82  C1c C     7.5870  -14.3064
            83  C1b C     6.4205  -13.6348
            84  C1a C     7.5853  -15.6538
            85  R   R     5.2525  -14.3036
BOND        86
            1     2   5 1
            2    42  43 1 #Down
            3    22  23 1
            4    42  44 1
            5     6  13 1
            6    44  45 1
            7    23  24 1
            8    44  46 2
            9     3   4 2
            10   45  47 1
            11   23  25 1
            12   43  48 1
            13   43  49 1 #Down
            14   13  14 1
            15   18  26 1 #Down
            16   47  50 1
            17   53  50 1 #Down
            18    7   8 1
            19    5  51 1
            20   26  27 1
            21   51  52 2
            22   14  15 2
            23   51  53 1
            24    8   9 1
            25   53  54 1
            26    9  10 2
            27   54  55 1
            28    3   2 1
            29   55  56 1
            30    7  11 1
            31   55  57 2
            32   27  28 2
            33   56  58 1
            34   28  29 1
            35   58  59 1
            36   29  30 2
            37   56  60 1 #Up
            38   30  31 1
            39   60  61 1
            40   31  32 2
            41   61  62 1
            42   32  27 1
            43   59  63 2
            44   59  64 1
            45    6  33 1 #Up
            46   64  65 1
            47   11  12 2
            48   64  66 1 #Down
            49   33  34 1
            50   66  67 1 #Down
            51   18  19 1
            52   66  68 1
            53   34  35 1
            54   65  69 1
            55   19  20 2
            56   69  70 1
            57    8  36 1 #Up
            58   69  71 2
            59   19  21 1
            60   70  72 1
            61   36  37 1
            62   72  73 1
            63   17  18 1
            64   73  74 1
            65   37  38 1
            66   70  75 1 #Up
            67   17   3 1
            68   75  76 1
            69    1   9 1
            70   76  77 1
            71   21  16 1
            72   73  78 2
            73    2  39 1 #Down
            74   74  79 1
            75   14  16 1
            76   79  80 1
            77   39  40 1
            78   80  81 1
            79   11   6 1
            80   81  82 1
            81   40  41 1
            82   82  83 1
            83   16  22 1 #Up
            84   82  84 1
            85    1  42 1
            86   83  85 1

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