Showing NP-Card for azalomycin f5a (NP0284035)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-09 11:33:42 UTC | |||||||||||||||
| Updated at | 2022-09-09 11:33:42 UTC | |||||||||||||||
| NP-MRD ID | NP0284035 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | azalomycin f5a | |||||||||||||||
| Description | azalomycin f5a is found in Streptomyces malaysiensis. | |||||||||||||||
| Structure |  MOL for NP0284035 (azalomycin f5a)
Mrv1652309092213332D
77 78 0 0 1 0 999 V2000
-9.2488 -1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4890 -0.9109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8306 -1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9320 -2.2269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2737 -2.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0709 -1.0865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4125 -1.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6528 -1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9944 -1.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2347 -1.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5763 -1.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8166 -1.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1582 -2.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3984 -1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7401 -2.2861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8415 -3.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0197 -1.9645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2304 -1.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3318 -0.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1564 -0.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2810 0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0963 0.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0798 1.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2650 2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7417 2.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3340 3.2611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8167 3.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0217 3.7168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6314 4.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7814 4.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5873 4.2148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4859 5.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4119 4.2402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4627 5.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2272 4.1137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4284 4.9138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0053 3.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7197 3.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3462 2.8902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9385 3.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8635 2.2475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5512 2.7032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2538 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5039 0.7345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9805 1.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1136 0.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5479 -0.6938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3532 -1.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0084 -2.4573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7229 -2.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4374 -2.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4374 -1.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1518 -2.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8663 -2.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8663 -1.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5808 -2.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5317 -3.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9395 -3.7049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4567 -4.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2518 -4.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4920 -4.4822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7421 -5.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6861 -4.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8615 -4.6841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8107 -5.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0463 -4.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8450 -5.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2682 -4.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5537 -3.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9272 -3.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4100 -2.6914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2778 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3725 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7628 0.0585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5874 0.0839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3285 0.7599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7188 1.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 4 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
3 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 1 0 0 0
17 15 1 6 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 6 0 0 0
26 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 6 0 0 0
31 33 1 0 0 0 0
33 34 1 1 0 0 0
33 35 1 0 0 0 0
35 36 1 6 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 6 0 0 0
39 41 1 0 0 0 0
41 42 1 1 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 1 0 0 0
44 46 1 0 0 0 0
47 46 1 6 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 1 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
49 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 6 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 1 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 6 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
17 71 1 0 0 0 0
71 72 1 1 0 0 0
47 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 6 0 0 0
74 76 1 0 0 0 0
44 76 1 0 0 0 0
76 77 1 1 0 0 0
M END
3D SDF for NP0284035 (azalomycin f5a)
Mrv1652309092213332D
77 78 0 0 1 0 999 V2000
-9.2488 -1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4890 -0.9109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8306 -1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9320 -2.2269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2737 -2.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0709 -1.0865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4125 -1.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6528 -1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9944 -1.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2347 -1.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5763 -1.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8166 -1.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1582 -2.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3984 -1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7401 -2.2861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8415 -3.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0197 -1.9645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2304 -1.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3318 -0.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1564 -0.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2810 0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0963 0.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0798 1.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2650 2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7417 2.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3340 3.2611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8167 3.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0217 3.7168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6314 4.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7814 4.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5873 4.2148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4859 5.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4119 4.2402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4627 5.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2272 4.1137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4284 4.9138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0053 3.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7197 3.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3462 2.8902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9385 3.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8635 2.2475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5512 2.7032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2538 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5039 0.7345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9805 1.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1136 0.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5479 -0.6938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3532 -1.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0084 -2.4573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7229 -2.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4374 -2.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4374 -1.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1518 -2.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8663 -2.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8663 -1.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5808 -2.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5317 -3.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9395 -3.7049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4567 -4.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2518 -4.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4920 -4.4822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7421 -5.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6861 -4.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8615 -4.6841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8107 -5.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0463 -4.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8450 -5.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2682 -4.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5537 -3.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9272 -3.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4100 -2.6914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2778 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3725 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7628 0.0585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5874 0.0839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3285 0.7599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7188 1.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 4 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
3 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 1 0 0 0
17 15 1 6 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 6 0 0 0
26 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 6 0 0 0
31 33 1 0 0 0 0
33 34 1 1 0 0 0
33 35 1 0 0 0 0
35 36 1 6 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 6 0 0 0
39 41 1 0 0 0 0
41 42 1 1 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 1 0 0 0
44 46 1 0 0 0 0
47 46 1 6 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 1 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
49 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 6 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 1 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 6 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
17 71 1 0 0 0 0
71 72 1 1 0 0 0
47 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 6 0 0 0
74 76 1 0 0 0 0
44 76 1 0 0 0 0
76 77 1 1 0 0 0
M END
> <DATABASE_ID>
NP0284035
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CNC(NCCC\C=C\CCC[C@H](C)[C@@H]1OC(=O)\C(C)=C/C=C\[C@H](C)[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@H](C[C@@H](O)[C@@H]2O)C[C@H](C[C@H](O)C[C@@H](O)C[C@H](O)\C(C)=C/C=C\[C@H]1C)OC(=O)CC(O)=O)=NC
> <INCHI_IDENTIFIER>
InChI=1S/C57H97N3O17/c1-34-19-16-21-38(5)53(37(4)18-14-12-10-11-13-15-25-60-56(58-8)59-9)76-55(73)39(6)22-17-20-35(2)47(65)31-48(66)40(7)45(63)24-23-36(3)50(68)33-57(74)54(72)49(67)30-44(77-57)29-43(75-52(71)32-51(69)70)27-41(61)26-42(62)28-46(34)64/h10-11,16-17,19-22,35-38,40-50,53-54,61-68,72,74H,12-15,18,23-33H2,1-9H3,(H,69,70)(H2,58,59,60)/b11-10+,20-17-,21-16-,34-19-,39-22-/t35-,36-,37-,38+,40-,41+,42+,43-,44-,45+,46-,47-,48-,49+,50-,53-,54-,57+/m0/s1
> <INCHI_KEY>
SPNDCJQGKUZBHK-FCHOBDQHSA-N
> <FORMULA>
C57H97N3O17
> <MOLECULAR_WEIGHT>
1096.407
> <EXACT_MASS>
1095.681798675
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
174
> <JCHEM_AVERAGE_POLARIZABILITY>
122.75975786685126
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(1R,3S,5R,7R,9S,10E,12E,14R,15S,18E,20E,22S,23S,25S,26S,27R,30S,31S,33R,34S,35R)-15-[(2S,6E)-10-(N',N''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid
> <JCHEM_LOGP>
1.395052716814065
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.926639419965191
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2093433240704194
> <JCHEM_PKA_STRONGEST_BASIC>
12.214582490851631
> <JCHEM_POLAR_SURFACE_AREA>
337.85
> <JCHEM_REFRACTIVITY>
296.10209999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,3S,5R,7R,9S,10E,12E,14R,15S,18E,20E,22S,23S,25S,26S,27R,30S,31S,33R,34S,35R)-15-[(2S,6E)-10-(N',N''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0284035 (azalomycin f5a)HEADER PROTEIN 09-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 09-SEP-22 0 HETATM 1 C UNK 0 -17.264 -2.301 0.000 0.00 0.00 C+0 HETATM 2 N UNK 0 -15.846 -1.700 0.000 0.00 0.00 N+0 HETATM 3 C UNK 0 -14.617 -2.628 0.000 0.00 0.00 C+0 HETATM 4 N UNK 0 -14.806 -4.157 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 -13.577 -5.085 0.000 0.00 0.00 C+0 HETATM 6 N UNK 0 -13.199 -2.028 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 -11.970 -2.956 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -10.552 -2.356 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -9.323 -3.284 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.905 -2.684 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.676 -3.612 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.258 -3.012 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.029 -3.940 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.610 -3.339 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.381 -4.267 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.571 -5.796 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.037 -3.667 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.430 -2.200 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.619 -0.671 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.159 -0.719 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.525 0.866 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.046 1.102 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.149 2.359 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.495 3.758 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.384 5.015 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 2.490 6.087 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 1.525 7.287 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 3.774 6.938 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 3.045 8.295 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 5.192 7.538 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 6.696 7.868 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 6.507 9.396 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 8.236 7.915 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 8.330 9.452 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 9.757 7.679 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 10.133 9.172 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 11.210 7.167 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 12.544 6.397 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 13.713 5.395 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 14.819 6.467 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 14.678 4.195 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 15.962 5.046 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 15.407 2.839 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 15.874 1.371 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 16.764 2.628 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 15.145 0.014 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 15.956 -1.295 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 15.593 -3.188 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 14.949 -4.587 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 16.283 -5.357 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 17.616 -4.587 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 17.616 -3.047 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 18.950 -5.357 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 20.284 -4.587 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 20.284 -3.047 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 21.617 -5.357 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 14.059 -5.844 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 12.954 -6.916 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 13.919 -8.116 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 11.670 -7.767 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 10.252 -8.367 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 10.719 -9.834 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 8.747 -8.696 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 7.208 -8.744 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 7.113 -10.281 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 5.686 -8.507 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 5.311 -10.001 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 4.234 -7.996 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 2.900 -7.226 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 1.731 -6.224 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 0.765 -5.024 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.518 -5.875 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 17.495 -1.248 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 18.224 0.109 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 19.763 0.157 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 17.413 1.418 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 18.142 2.775 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 6 CONECT 4 3 5 CONECT 5 4 CONECT 6 3 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 71 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 23 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 CONECT 34 33 CONECT 35 33 36 37 CONECT 36 35 CONECT 37 35 38 CONECT 38 37 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 45 46 76 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 73 CONECT 48 47 49 CONECT 49 48 50 57 CONECT 50 49 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 CONECT 57 49 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 68 CONECT 67 66 CONECT 68 66 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 17 72 CONECT 72 71 CONECT 73 47 74 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 44 77 CONECT 77 76 MASTER 0 0 0 0 0 0 0 0 77 0 156 0 END SMILES for NP0284035 (azalomycin f5a)CNC(NCCC\C=C\CCC[C@H](C)[C@@H]1OC(=O)\C(C)=C/C=C\[C@H](C)[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@H](C[C@@H](O)[C@@H]2O)C[C@H](C[C@H](O)C[C@@H](O)C[C@H](O)\C(C)=C/C=C\[C@H]1C)OC(=O)CC(O)=O)=NC INCHI for NP0284035 (azalomycin f5a)InChI=1S/C57H97N3O17/c1-34-19-16-21-38(5)53(37(4)18-14-12-10-11-13-15-25-60-56(58-8)59-9)76-55(73)39(6)22-17-20-35(2)47(65)31-48(66)40(7)45(63)24-23-36(3)50(68)33-57(74)54(72)49(67)30-44(77-57)29-43(75-52(71)32-51(69)70)27-41(61)26-42(62)28-46(34)64/h10-11,16-17,19-22,35-38,40-50,53-54,61-68,72,74H,12-15,18,23-33H2,1-9H3,(H,69,70)(H2,58,59,60)/b11-10+,20-17-,21-16-,34-19-,39-22-/t35-,36-,37-,38+,40-,41+,42+,43-,44-,45+,46-,47-,48-,49+,50-,53-,54-,57+/m0/s1 3D Structure for NP0284035 (azalomycin f5a) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C57H97N3O17 | |||||||||||||||
| Average Mass | 1096.4070 Da | |||||||||||||||
| Monoisotopic Mass | 1095.68180 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CNC(NCCC\C=C\CCC[C@H](C)[C@@H]1OC(=O)\C(C)=C/C=C\[C@H](C)[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@H](C[C@@H](O)[C@@H]2O)C[C@H](C[C@H](O)C[C@@H](O)C[C@H](O)\C(C)=C/C=C\[C@H]1C)OC(=O)CC(O)=O)=NC | |||||||||||||||
| InChI Identifier | InChI=1S/C57H97N3O17/c1-34-19-16-21-38(5)53(37(4)18-14-12-10-11-13-15-25-60-56(58-8)59-9)76-55(73)39(6)22-17-20-35(2)47(65)31-48(66)40(7)45(63)24-23-36(3)50(68)33-57(74)54(72)49(67)30-44(77-57)29-43(75-52(71)32-51(69)70)27-41(61)26-42(62)28-46(34)64/h10-11,16-17,19-22,35-38,40-50,53-54,61-68,72,74H,12-15,18,23-33H2,1-9H3,(H,69,70)(H2,58,59,60)/b11-10+,20-17-,21-16-,34-19-,39-22-/t35-,36-,37-,38+,40-,41+,42+,43-,44-,45+,46-,47-,48-,49+,50-,53-,54-,57+/m0/s1 | |||||||||||||||
| InChI Key | SPNDCJQGKUZBHK-FCHOBDQHSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||
| Classification | Not classified | |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||
| External Links | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References |
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