KEGG   COMPOUND: C21342Help
Entry
C21342                      Compound                               

Name
Calicheamicin alpha3(I)
Formula
C47H59IN2O19S4
Exact mass
1210.164
Mol weight
1211.1378
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: 319902581
PDB-CCD: CLJ[PDBj]
LinkDB All DBs
KCF data Show

ATOM        73
            1   N1b N    27.9300  -10.8488
            2   C7a C    28.7982  -10.1977
            3   O7a O    29.8833  -10.8488
            4   C2y C    26.1215  -11.1382
            5   C1b C    20.6232  -12.1510
            6   C2b C    21.7808  -11.3552
            7   S3a S    19.5381  -11.4275
            8   C1z C    24.3852  -10.7041
            9   C1x C    25.1810   -9.9083
            10  C5x C    26.4107   -9.9083
            11  C2y C    23.0829  -11.3552
            12  C2y C    24.8193  -12.0063
            13  O5x O    27.4235   -9.0402
            14  O1a O    23.0829   -9.9807
            15  C0  C    26.4107  -11.6446
            16  C1y C    23.9511  -12.8744
            17  C0  C    25.1810  -13.2361
            18  C0  C    26.3384  -13.6702
            19  C2x C    27.7130  -14.1043
            20  C2x C    28.0747  -13.1638
            21  C0  C    27.2789  -12.2233
            22  S3a S    18.3806  -12.1510
            23  S3a S    17.2954  -11.4275
            24  C1a C    16.1380  -12.1510
            25  O2a O    23.9511  -14.3936
            26  C1y C    22.5043  -15.1894
            27  O6a O    28.7982   -8.7508
            28  C1a C    31.0407  -10.1977
            29  C1y C    19.9722  -15.1894
            30  C1y C    19.9722  -16.6363
            31  C1y C    21.2021  -17.3597
            32  C1y C    22.5043  -16.6363
            33  O2x O    21.2021  -14.4660
            34  O1a O    23.7341  -17.3597
            35  O1a O    21.2021  -18.8066
            36  N1b N    18.7423  -17.3597
            37  O2a O    17.5126  -16.6363
            38  C1a C    18.7423  -14.4660
            39  C1y C    16.3069  -17.3192
            40  O2x O    15.1128  -16.6164
            41  C1y C    13.8929  -17.3072
            42  C1y C    13.8812  -18.7090
            43  C1y C    15.0753  -19.4118
            44  C1x C    16.2951  -18.7210
            45  C1a C    12.6748  -16.5902
            46  S2a S    12.6521  -19.4050
            47  O1a O    15.0635  -20.8209
            48  C5a C    11.4688  -18.7084
            49  C8y C    10.2631  -19.3913
            50  O5a O    11.4806  -17.3107
            51  C8y C     9.0905  -18.7012
            52  C8y C     7.8709  -19.3919
            53  C8y C     7.8592  -20.7933
            54  C8y C     9.0318  -21.4834
            55  C8y C    10.3214  -20.7927
            56  C1a C     9.1022  -17.3107
            57  X   I     6.6535  -18.6752
            58  O2a O     6.6199  -21.4950
            59  O2a O     9.0198  -22.9168
            60  O2a O    11.4509  -21.4989
            61  C1a C    12.6394  -20.8260
            62  C1a C    10.2400  -23.6351
            63  C1y C     5.4074  -22.1950
            64  O2x O     4.1798  -21.4862
            65  C1y C     2.9673  -22.1861
            66  C1y C     2.9673  -23.5861
            67  C1y C     4.1949  -24.2949
            68  C1y C     5.4074  -23.5950
            69  O1a O     6.6046  -24.2863
            70  O2a O     4.1949  -25.6900
            71  C1a C     1.7363  -21.4750
            72  O1a O     1.7328  -24.2990
            73  C1a C     2.9863  -26.3877
BOND        78
            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
            67   63  58 1 #Up
            68   63  64 1
            69   64  65 1
            70   65  66 1
            71   66  67 1
            72   67  68 1
            73   63  68 1
            74   68  69 1 #Down
            75   67  70 1 #Down
            76   65  71 1 #Down
            77   66  72 1 #Up
            78   70  73 1

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