Entry |
|
Name |
4-Deoxy-4-thio-alpha-D-digitoxosyl-calicheamicin T0
|
Formula |
C30H38N2O11S4
|
Exact mass |
730.1358
|
Mol weight |
730.90
|
Structure |

|
Reaction |
|
Pathway |
map01059 | Biosynthesis of enediyne antibiotics |
map01110 | Biosynthesis of secondary metabolites |
|
Module |
M00833 | Calicheamicin biosynthesis, calicheamicinone => calicheamicin |
|
Enzyme |
2.4.1.-
|
Other DBs |
|
LinkDB |
|
KCF data |
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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