KEGG   COMPOUND: C21339Help
Entry
C21339                      Compound                               

Name
4-Deoxy-4-thio-alpha-D-digitoxosyl-calicheamicin T0
Formula
C30H38N2O11S4
Exact mass
730.1358
Mol weight
730.8895
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.-
Other DBs
PubChem: 319902578
LinkDB All DBs
KCF data Show

ATOM        47
            1   N1b N    22.9963  -13.2816
            2   C7a C    23.8633  -12.6314
            3   O7a O    24.9469  -13.2816
            4   C2y C    21.1903  -13.5706
            5   C1b C    15.6997  -14.5820
            6   C2b C    16.8556  -13.7873
            7   S3a S    14.6161  -13.8595
            8   C1z C    19.4564  -13.1371
            9   C1x C    20.2511  -12.3424
            10  C5x C    21.4792  -12.3424
            11  C2y C    18.1560  -13.7873
            12  C2y C    19.8899  -14.4375
            13  O5x O    22.4906  -11.4755
            14  O1a O    18.1560  -12.4147
            15  C0  C    21.4792  -14.0763
            16  C1y C    19.0229  -15.3044
            17  C0  C    20.2511  -15.6656
            18  C0  C    21.4070  -16.0991
            19  C2x C    22.7796  -16.5326
            20  C2x C    23.1408  -15.5934
            21  C0  C    22.3461  -14.6542
            22  S3a S    13.4602  -14.5820
            23  S3a S    12.3765  -13.8595
            24  C1a C    11.2206  -14.5820
            25  O2a O    19.0229  -16.8215
            26  C1y C    17.5781  -17.6162
            27  O6a O    23.8633  -11.1865
            28  C1a C    26.1028  -12.6314
            29  C1y C    15.0495  -17.6162
            30  C1y C    15.0495  -19.0611
            31  C1y C    16.2777  -19.7835
            32  C1y C    17.5781  -19.0611
            33  O2x O    16.2777  -16.8938
            34  O1a O    18.8062  -19.7835
            35  O1a O    16.2777  -21.2284
            36  N1b N    13.8214  -19.7835
            37  O2a O    12.5933  -19.0611
            38  C1a C    13.8214  -16.8938
            39  C1y C    11.3893  -19.7430
            40  O2x O    10.1969  -19.0412
            41  C1y C     8.9786  -19.7310
            42  C1y C     8.9669  -21.1310
            43  C1y C    10.1594  -21.8328
            44  C1x C    11.3776  -21.1430
            45  C1a C     7.7623  -19.0150
            46  S1a S     7.7396  -21.8260
            47  O1a O    10.1476  -23.2400
BOND        50
            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

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