KEGG   COMPOUND: C21340Help
Entry
C21340                      Compound                               

Name
Calicheamicin PsAg
Formula
C40H47IN2O15S4
Exact mass
1050.0904
Mol weight
1050.97
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map01059  Biosynthesis of enediyne antibiotics
map01100  Metabolic pathways
map01130  Biosynthesis of antibiotics
Module
M00833  Calicheamicin biosynthesis, calicheamicinone => calicheamicin
Enzyme
2.4.1.-         2.4.2.-
Other DBs
PubChem: 319902579
LinkDB All DBs
KCF data Show

ATOM        62
            1   N1b N    24.6827  -12.2353
            2   C7a C    25.5499  -11.5849
            3   O7a O    26.6338  -12.2353
            4   C2y C    22.8762  -12.5244
            5   C1b C    17.3840  -13.5360
            6   C2b C    18.5403  -12.7411
            7   S3a S    16.3001  -12.8133
            8   C1z C    21.1418  -12.0907
            9   C1x C    21.9367  -11.2958
            10  C5x C    23.1651  -11.2958
            11  C2y C    19.8410  -12.7411
            12  C2y C    21.5754  -13.3915
            13  O5x O    24.1768  -10.4287
            14  O1a O    19.8410  -11.3681
            15  C0  C    23.1651  -13.0302
            16  C1y C    20.7082  -14.2586
            17  C0  C    21.9367  -14.6199
            18  C0  C    23.0929  -15.0536
            19  C2x C    24.4659  -15.4872
            20  C2x C    24.8272  -14.5477
            21  C0  C    24.0323  -13.6083
            22  S3a S    15.1439  -13.5360
            23  S3a S    14.0599  -12.8133
            24  C1a C    12.9037  -13.5360
            25  O2a O    20.7082  -15.7762
            26  C1y C    19.2630  -16.5711
            27  O6a O    25.5499  -10.1396
            28  C1a C    27.7900  -11.5849
            29  C1y C    16.7337  -16.5711
            30  C1y C    16.7337  -18.0164
            31  C1y C    17.9622  -18.7390
            32  C1y C    19.2630  -18.0164
            33  O2x O    17.9622  -15.8485
            34  O1a O    20.4914  -18.7390
            35  O1a O    17.9622  -20.1843
            36  N1b N    15.5052  -18.7390
            37  O2a O    14.2768  -18.0164
            38  C1a C    15.5052  -15.8485
            39  C1y C    13.0724  -18.6985
            40  O2x O    11.8797  -17.9965
            41  C1y C    10.6611  -18.6865
            42  C1y C    10.6494  -20.0868
            43  C1y C    11.8422  -20.7888
            44  C1x C    13.0607  -20.0988
            45  C1a C     9.4444  -17.9703
            46  S2a S     9.4217  -20.7820
            47  O1a O    11.8304  -22.1964
            48  C5a C     8.2397  -20.0862
            49  C8y C     7.0353  -20.7683
            50  O5a O     8.2515  -18.6900
            51  C8y C     5.8640  -20.0790
            52  C8y C     4.6458  -20.7689
            53  C8y C     4.6341  -22.1688
            54  C8y C     5.8054  -22.8581
            55  C8y C     7.0936  -22.1682
            56  C1a C     5.8757  -18.6900
            57  X   I     3.4297  -20.0530
            58  O1a O     3.3961  -22.8697
            59  O2a O     5.7934  -24.2899
            60  O2a O     8.2218  -22.8736
            61  C1a C     9.4090  -22.2014
            62  C1a C     7.0122  -25.0074
BOND        66
            1    10   4 1
            2    18  19 1
            3     5   6 1
            4    19  20 2
            5     7  22 1
            6    22  23 1
            7    15  21 3
            8    23  24 1
            9    16  25 1 #Down
            10    8  11 1
            11   20  21 1
            12   11   6 2
            13   11  12 1
            14    1   2 1
            15    4  12 2
            16    5   7 1
            17   10  13 2
            18    4   1 1
            19    8  14 1 #Down
            20    8  15 1
            21   26  25 1 #Up
            22    8   9 1
            23   12  16 1
            24    2   3 1
            25   16  17 1
            26    9  10 1
            27    2  27 2
            28    3  28 1
            29   17  18 3
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  26 1
            34   29  33 1
            35   32  34 1 #Down
            36   31  35 1 #Up
            37   30  36 1 #Down
            38   36  37 1
            39   29  38 1 #Up
            40   33  26 1
            41   39  37 1 #Up
            42   39  40 1
            43   40  41 1
            44   41  42 1
            45   42  43 1
            46   43  44 1
            47   39  44 1
            48   41  45 1 #Up
            49   42  46 1 #Down
            50   43  47 1 #Down
            51   46  48 1
            52   48  49 1
            53   48  50 2
            54   49  51 2
            55   51  52 1
            56   52  53 2
            57   53  54 1
            58   54  55 2
            59   49  55 1
            60   51  56 1
            61   52  57 1
            62   53  58 1
            63   54  59 1
            64   55  60 1
            65   60  61 1
            66   59  62 1

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