KEGG   COMPOUND: C12013Help
Entry
C12013                      Compound                               

Name
Daptomycin
Formula
C72H101N17O26
Exact mass
1619.7104
Mol weight
1620.6706
Structure
Mol fileKCF fileDB search
Sequence
0 FA  1 Trp  2 D-Asn  3 Asp  4 Thr  5 Gly  6 Orn  7 Asp  8 D-Ala
9 Asp  10 Gly  11 D-Ser  12 threo-Glu  13 Kyn  (Cyclization: 4-13)
  Gene
1-5 dptA [UP:Q50E74]; 6-11 dptBC [UP:Q50E73]; 12-13 dptD
[UP:Q50EC8]
  Organism
Streptomyces roseosporus [TAX:67294]
  Type
NRP
Remark
Same as: D01080
Comment
FA = decanonyl
12 threo-Glu is modified by L-threo-3-methyl. (i.e. L-threo-3-Methylglutamic acid, 3mGlu)
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01X OTHER ANTIBACTERIALS
    J01XX Other antibacterials
     J01XX09 Daptomycin
      D01080  Daptomycin (JAN/USAN/INN) <JP/US>
USP drug classification [BR:br08302]
 Antibacterials
  Antibacterials, Other
   Daptomycin
    D01080  Daptomycin (JAN/USAN/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  61  Antibiotics
   611  Acting mainly on gram-positive bacteria
    6119  Others
     D01080  Daptomycin (JAN/USAN/INN)
Antiinfectives [br08350.html]
 Antibacterials
  D01080
New drug approvals in the USA [br08319.html]
 New Molecular Entity and New Therapeutic Biological Product Approvals
  D01080
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D01080
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D01080
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D01080
BRITE hierarchy
Other DBs
CAS: 103060-53-3
PubChem: 14171
ChEBI: 600103
ChEMBL: CHEMBL387675
NIKKAJI: J359.001A
LinkDB All DBs
KCF data Show

ATOM        115
            1   C5a C    24.9029  -29.0891
            2   N1b N    26.0809  -29.7602
            3   C1c C    27.2534  -29.1222
            4   C5a C    28.4244  -29.7932
            5   N1b N    29.6173  -29.1556
            6   C1c C    30.7884  -29.8266
            7   C5a C    31.9676  -29.1888
            8   N1b N    33.1386  -29.8598
            9   C1c C    34.3247  -29.2153
            10  C5a C    35.4958  -29.8863
            11  N1b N    36.6752  -29.2485
            12  C1c C    37.8460  -29.9264
            13  O6a O    56.4646  -32.9656
            14  C6a C    56.4767  -31.6361
            15  O6a O    57.6481  -30.9719
            16  C1b C    55.2969  -30.9573
            17  C1c C    40.7169  -34.3618
            18  N1b N    41.8184  -33.5760
            19  C5a C    42.9144  -34.3761
            20  C1c C    44.2830  -34.3803
            21  N1b N    45.4068  -33.6228
            22  C5a C    46.4977  -34.4321
            23  C1c C    47.8663  -34.4413
            24  N1b N    49.0110  -33.7219
            25  C5a C    50.0532  -34.5659
            26  N1b N    50.8060  -28.0981
            27  C5a C    49.7077  -27.2987
            28  C1b C    41.1943  -27.1320
            29  N1b N    40.0846  -27.9834
            30  C1c C    48.3526  -27.2834
            31  N1b N    47.2291  -28.0510
            32  C5a C    46.1309  -27.2517
            33  C1c C    44.7757  -27.2298
            34  N1b N    43.6659  -28.0041
            35  C5a C    42.5676  -27.1438
            36  C5a C    38.7115  -27.9762
            37  C1c C    52.1535  -28.0430
            38  C5a C    52.8247  -29.2684
            39  N1b N    52.8687  -30.6013
            40  C1c C    53.9785  -31.2861
            41  C5a C    53.2721  -32.4432
            42  N1b N    51.8435  -33.0877
            43  C1b C    51.3742  -34.5782
            44  C7a C    39.5299  -33.6872
            45  O7a O    39.1762  -32.2716
            46  C1c C    37.8743  -31.7306
            47  O6a O    38.4396  -34.4878
            48  O5a O    42.4859  -35.6293
            49  O5a O    46.4689  -35.7593
            50  O5a O    50.0310  -35.9020
            51  O5a O    54.2171  -33.3950
            52  O5a O    54.1477  -28.9352
            53  C1a C    52.8530  -26.8963
            54  O5a O    50.1451  -26.0417
            55  O5a O    46.5751  -25.9879
            56  C1b C    44.3672  -25.9541
            57  C1b C    45.2957  -24.9927
            58  C1b C    44.8938  -23.7103
            59  N1a N    45.8290  -22.7418
            60  O5a O    42.9890  -25.8768
            61  C1a C    36.7483  -32.4938
            62  O5a O    35.4775  -31.2294
            63  C1b C    34.3329  -27.4848
            64  C6a C    35.5236  -26.8440
            65  O6a O    35.4722  -25.5137
            66  O6a O    36.6893  -27.5317
            67  O5a O    31.9858  -27.8527
            68  C1b C    30.8305  -31.8407
            69  C5a C    32.0348  -32.4551
            70  O5a O    32.0823  -33.7847
            71  N1a N    33.1852  -31.7417
            72  O5a O    28.4061  -31.1226
            73  C1b C    27.2715  -27.4528
            74  C1b C    23.7128  -29.7391
            75  O5a O    24.9269  -27.7597
            76  C8y C    28.4626  -26.8040
            77  N4x N    30.6706  -26.7873
            78  C8x C    29.5806  -27.5692
            79  C8y C    30.2271  -25.5839
            80  C8y C    28.8755  -25.5278
            81  C8x C    28.1694  -24.3920
            82  C8x C    28.8228  -23.2369
            83  C8x C    30.1827  -23.2175
            84  C8x C    30.8796  -24.3655
            85  C1b C    22.5389  -29.0694
            86  C1b C    21.3526  -29.7139
            87  C1b C    20.1908  -29.0364
            88  C1b C    18.9964  -29.6877
            89  C1b C    17.8282  -29.0102
            90  C1b C    16.6379  -29.6684
            91  C1b C    15.4751  -28.9842
            92  C1a C    14.2917  -29.6355
            93  C1b C    40.6787  -35.6876
            94  C5a C    39.4917  -36.3379
            95  C8y C    39.4605  -37.6603
            96  O5a O    38.3222  -35.6521
            97  C8x C    40.6380  -38.3420
            98  C8x C    40.6766  -39.6712
            99  C8x C    39.4897  -40.3214
            100 C8x C    38.3132  -39.6359
            101 C8y C    38.2677  -38.3066
            102 C1c C    44.2795  -36.0238
            103 N1a N    37.1125  -37.6194
            104 O5a O    38.7266  -26.2981
            105 C1b C    48.3526  -25.1065
            106 C6a C    49.5026  -24.4428
            107 O6a O    50.6683  -25.1161
            108 O6a O    49.5027  -23.0870
            109 C1b C    47.9343  -37.1624
            110 O1a O    46.7417  -37.8508
            111 C1b C    43.1305  -36.6842
            112 C1a C    45.4761  -36.7185
            113 C6a C    43.1305  -38.0447
            114 O6a O    41.9687  -38.7158
            115 O6a O    44.3321  -38.7385
BOND        118
            1    32  55 2
            2    17  18 1
            3    33  56 1 #Up
            4    33  34 1
            5    56  57 1
            6    34  35 1
            7    57  58 1
            8    33  32 1
            9    58  59 1
            10   35  28 1
            11   35  60 2
            12   30  27 1
            13   18  19 1
            14   46  61 1
            15   29  36 1
            16   10  62 2
            17    9  10 1
            18    9  63 1 #Up
            19   26  37 1
            20   63  64 1
            21    2   3 1
            22   64  65 2
            23   37  38 1
            24   64  66 1
            25   10  11 1
            26    7  67 2
            27   38  39 1
            28    6  68 1 #Down
            29   20  21 1
            30   68  69 1
            31   39  40 1
            32   69  70 2
            33   21  22 1
            34   69  71 1
            35   40  41 1
            36    4  72 2
            37    5   6 1
            38    3  73 1 #Up
            39   41  42 1
            40    1  74 1
            41   12  11 1
            42    1  75 2
            43   42  43 1
            44   73  76 1
            45   43  25 1
            46   23  22 1
            47   76  80 1
            48   79  77 1
            49   77  78 1
            50   78  76 2
            51   20  19 1
            52    1   2 1
            53   17  44 1
            54   23  24 1
            55   44  45 1
            56   24  25 1
            57   79  80 2
            58   80  81 1
            59   81  82 2
            60   82  83 1
            61   83  84 2
            62   84  79 1
            63   45  46 1
            64   74  85 1
            65   46  12 1
            66   85  86 1
            67   12  36 1
            68   86  87 1
            69    6   7 1
            70   87  88 1
            71   44  47 2
            72   88  89 1
            73   13  14 2
            74   89  90 1
            75   19  48 2
            76   90  91 1
            77   26  27 1
            78   91  92 1
            79   22  49 2
            80   17  93 1 #Up
            81    3   4 1
            82   93  94 1
            83   25  50 2
            84   94  95 1
            85   14  15 1
            86   94  96 2
            87   41  51 2
            88   40  16 1 #Up
            89   28  29 1
            90   38  52 2
            91    7   8 1
            92   95  97 2
            93   97  98 1
            94   98  99 2
            95   99 100 1
            96  100 101 2
            97  101  95 1
            98   37  53 1 #Down
            99   20 102 1 #Up
            100  14  16 1
            101  27  54 2
            102  30  31 1
            103  31  32 1
            104 101 103 1
            105   8   9 1
            106   4   5 1
            107  36 104 2
            108  30 105 1 #Up
            109 105 106 1
            110 106 107 1
            111 106 108 2
            112  23 109 1 #Down
            113 109 110 1
            114 102 111 1
            115 102 112 1
            116 111 113 1
            117 113 114 2
            118 113 115 1

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