COMPOUND: C11616
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Entry
C11616 Compound
Name
Pristinamycin IB;
Vernamycin B beta;
Efepristin;
4-[N-Methyl-4-(methylamino)-L-phenylalanine]virginiamycin S1
Formula
C44H52N8O10
Exact mass
852.3806
Mol weight
852.9313
Structure
Mol file
KCF file
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Other DBs
CAS:
57206-54-9
PubChem:
13781
ChEBI:
8418
NIKKAJI:
J136.084A
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KCF data
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ATOM 62
1 N1y N 10.8477 -11.9053
2 C1y C 10.8688 -13.2880
3 C5x C 12.0505 -11.1960
4 C1x C 9.6697 -11.2244
5 C5x C 12.0642 -13.9615
6 C1x C 9.6834 -13.9783
7 C1y C 12.0409 -9.8249
8 O5x O 13.3835 -11.5481
9 C1x C 8.4784 -11.9219
10 N1x N 13.2555 -13.2713
11 O5x O 12.0624 -15.3444
12 C5x C 8.4765 -13.3048
13 C1b C 10.8457 -9.1570
14 N1y N 12.7087 -8.6297
15 C1y C 14.4508 -13.9390
16 O5x O 7.2850 -13.9894
17 C8y C 10.8360 -7.7802
18 C5x C 14.0856 -8.6201
19 C1a C 12.7633 -7.2529
20 C8y C 14.3961 -15.3217
21 C7x C 15.6292 -13.2358
22 C8x C 12.0214 -7.0712
23 C8x C 9.6292 -7.1054
24 C1y C 14.7605 -7.4249
25 O5x O 14.7772 -9.8057
26 C8x C 13.2107 -16.0181
27 C8x C 15.5903 -15.9953
28 O7x O 16.8245 -13.9164
29 O6a O 15.6139 -11.8658
30 C8x C 12.0701 -5.6943
31 C8x C 9.6836 -5.7227
32 N1y N 16.1374 -7.4151
33 C1x C 14.3246 -6.1210
34 C8x C 13.2204 -17.3949
35 C8x C 15.6057 -17.3724
36 C1y C 18.0158 -13.2131
37 C8y C 10.7992 -5.0207
38 C5x C 16.8277 -8.5949
39 C1x C 16.5538 -6.1052
40 C1x C 15.4277 -5.3086
41 C8x C 14.4215 -18.0814
42 C1y C 19.2110 -13.8939
43 C1a C 18.0137 -12.0289
44 C1y C 18.1989 -8.5853
45 O5x O 16.1425 -9.7903
46 C5x C 18.5561 -11.1094
47 N1b N 19.2149 -15.2766
48 N1x N 18.9021 -9.7708
49 C1b C 19.5816 -8.5756
50 O5x O 17.2173 -11.1074
51 C5a C 20.4101 -15.9503
52 C1a C 20.2564 -7.3745
53 C8y C 20.4197 -17.3213
54 O5a O 21.6073 -15.2540
55 C8y C 21.6266 -18.0021
56 N5x N 19.2343 -18.0305
57 C8x C 21.6481 -19.3789
58 O1a O 22.8122 -17.2929
59 C8x C 19.2497 -19.4075
60 C8x C 20.4566 -20.0810
61 N1b N 10.7828 -3.6262
62 C1a C 11.9824 -2.9147
BOND 67
1 1 3 1
2 1 4 1
3 2 5 1
4 2 6 1
5 3 7 1
6 3 8 2
7 4 9 1
8 5 10 1
9 5 11 2
10 6 12 1
11 7 13 1
12 7 14 1
13 10 15 1
14 12 16 2
15 13 17 1
16 14 18 1
17 14 19 1
18 15 20 1
19 15 21 1
20 17 22 2
21 17 23 1
22 18 24 1
23 18 25 2
24 20 26 2
25 20 27 1
26 21 28 1
27 21 29 2
28 22 30 1
29 23 31 2
30 24 32 1
31 24 33 1
32 26 34 1
33 27 35 2
34 28 36 1
35 30 37 2
36 32 38 1
37 32 39 1
38 33 40 1
39 34 41 2
40 36 42 1
41 36 43 1
42 38 44 1
43 38 45 2
44 42 46 1
45 42 47 1
46 44 48 1
47 44 49 1
48 46 50 2
49 47 51 1
50 49 52 1
51 51 53 1
52 51 54 2
53 53 55 1
54 53 56 2
55 55 57 2
56 55 58 1
57 56 59 1
58 57 60 1
59 9 12 1
60 31 37 1
61 35 41 1
62 39 40 1
63 46 48 1
64 59 60 2
65 37 61 1
66 1 2 1
67 61 62 1
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