Entry |
|
Name |
|
Formula |
C53H62N10O14S2
|
Exact mass |
1126.3888
|
Mol weight |
1127.248
|
Structure |
|
Sequence |
0 3HQA 1 D-Ser 2 Ala 3 Cys 4 N-Methyl-cyclopropane (Dimer) |
Type |
NRP |
Comment |
3 Cys is modified by N,S-dimethyl. (i.e. N,S-Dimethylcysteine)
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 79
1 C1y C 19.9500 -23.1000
2 C1x C 19.9500 -21.7000
3 O7x O 21.1400 -21.0000
4 N1x N 22.4000 -23.1000
5 C5x C 21.1400 -23.8000
6 C1a C 23.5900 -21.0000
7 C5x C 24.7800 -23.1000
8 C1y C 23.5900 -23.8000
9 C1y C 27.2300 -23.1000
10 N1y N 26.0400 -23.8000
11 N1y N 29.6800 -23.1000
12 C5x C 28.4200 -23.8000
13 O7x O 32.0600 -21.7000
14 C7x C 32.0600 -23.1000
15 C1z C 30.8700 -23.8000
16 N1x N 30.8700 -19.6000
17 C5x C 32.0600 -18.9000
18 C1y C 33.3200 -19.6000
19 C1x C 33.3200 -21.0000
20 C7x C 21.1400 -19.6000
21 C1z C 22.4000 -18.9000
22 N1y N 23.5900 -19.6000
23 C5x C 24.7800 -18.9000
24 C1y C 26.0400 -19.6000
25 N1y N 27.2300 -18.9000
26 C5x C 28.4200 -19.6000
27 C1y C 29.6800 -18.9000
28 N1b N 18.7600 -23.8000
29 C5a C 17.5700 -23.1000
30 C8y C 16.3800 -23.8000
31 O5a O 17.5700 -21.7000
32 C8y C 16.3800 -25.2000
33 C8x C 15.1200 -25.9000
34 C8y C 13.9300 -25.2000
35 C8y C 13.9300 -23.8000
36 N5x N 15.1200 -23.1000
37 C8x C 12.7400 -25.9000
38 C8x C 11.4800 -25.2000
39 C8x C 11.4800 -23.8000
40 C8x C 12.7400 -23.1000
41 N1b N 34.5100 -18.9000
42 C5a C 35.7000 -19.6000
43 O5a O 35.7000 -21.0000
44 C8y C 36.8900 -18.9000
45 C8y C 36.8900 -17.5000
46 C8x C 38.1500 -16.8000
47 C8y C 39.3400 -17.5000
48 C8y C 39.3400 -18.9000
49 N5x N 38.1500 -19.6000
50 C8x C 40.5300 -16.8000
51 C8x C 41.7900 -17.5000
52 C8x C 41.7900 -18.9000
53 C8x C 40.5300 -19.6000
54 O6a O 19.9500 -18.9000
55 C1x C 21.7000 -17.7100
56 C1y C 23.1000 -17.7100
57 O5x O 24.7800 -17.5000
58 C1a C 27.2300 -17.5000
59 O5x O 28.4200 -21.0000
60 C1a C 29.6800 -17.5000
61 O5x O 32.0600 -17.5000
62 O6a O 33.2500 -23.8000
63 C1x C 31.5700 -24.9900
64 C1y C 30.1700 -24.9900
65 C1a C 29.6800 -21.7000
66 O5x O 28.4200 -25.2000
67 C1a C 26.0400 -25.2000
68 O5x O 24.7800 -21.7000
69 C1a C 23.5900 -25.2000
70 O5x O 21.1400 -25.2000
71 C1x C 25.3400 -20.7900
72 S2x S 26.7400 -20.7900
73 O1a O 17.5700 -25.9000
74 O1a O 35.7000 -16.8000
75 C1y C 27.4400 -22.0024
76 S2a S 28.8400 -22.0024
77 C1a C 29.2023 -20.6501
78 C1a C 24.0899 -16.7201
79 C1a C 29.1801 -25.9799
BOND 86
1 1 2 1
2 2 3 1
3 4 5 1
4 1 5 1
5 7 8 1
6 4 8 1
7 9 10 1
8 7 10 1
9 11 12 1
10 9 12 1
11 13 14 1
12 14 15 1
13 11 15 1
14 16 17 1
15 17 18 1
16 18 19 1
17 13 19 1
18 3 20 1
19 20 21 1
20 21 22 1
21 22 6 1
22 22 23 1
23 23 24 1
24 24 25 1
25 25 26 1
26 26 27 1
27 27 16 1
28 1 28 1
29 28 29 1
30 29 30 1
31 29 31 2
32 30 32 1
33 32 33 2
34 33 34 1
35 34 35 2
36 35 36 1
37 30 36 2
38 34 37 1
39 37 38 2
40 38 39 1
41 39 40 2
42 35 40 1
43 18 41 1
44 41 42 1
45 42 43 2
46 42 44 1
47 44 45 1
48 45 46 2
49 46 47 1
50 47 48 2
51 48 49 1
52 44 49 2
53 47 50 1
54 50 51 2
55 51 52 1
56 52 53 2
57 48 53 1
58 20 54 2
59 21 55 1
60 21 56 1
61 55 56 1
62 23 57 2
63 25 58 1
64 26 59 2
65 27 60 1
66 17 61 2
67 14 62 2
68 15 63 1
69 15 64 1
70 64 63 1
71 11 65 1
72 12 66 2
73 10 67 1
74 7 68 2
75 8 69 1
76 5 70 2
77 24 71 1
78 71 72 1
79 32 73 1
80 45 74 1
81 72 75 1
82 75 9 1
83 75 76 1
84 76 77 1
85 56 78 1
86 64 79 1
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