Showing NP-Card for Nocacyclomycin B (NP0351853)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2025-11-12 03:53:09 UTC | |||||||||||||||
| Updated at | 2025-11-13 01:00:55 UTC | |||||||||||||||
| NP-MRD ID | NP0351853 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/4923 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Nocacyclomycin B | |||||||||||||||
| Description | Not Available | |||||||||||||||
| Structure |  MOL for NP0351853 (Nocacyclomycin B)
Mrv2104 05182321052D
74 76 0 0 1 0 999 V2000
-0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6344 -3.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0215 -3.5775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6090 -4.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8639 -5.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3119 -5.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5049 -5.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -4.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8020 -4.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1447 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1447 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0013 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6085 -0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
4 3 1 6 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
8 7 1 0 0 0 0
8 9 1 1 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
8 13 1 6 0 0 0
13 14 1 0 0 0 0
15 14 1 0 0 0 0
15 16 1 6 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
17 25 1 0 0 0 0
20 25 1 0 0 0 0
15 26 1 0 0 0 0
26 27 1 0 0 0 0
28 27 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
31 30 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
34 33 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
37 36 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
4 39 1 1 0 0 0
39 40 2 0 0 0 0
37 41 1 6 0 0 0
36 42 2 0 0 0 0
34 43 1 6 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
33 47 2 0 0 0 0
31 48 1 6 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
30 52 2 0 0 0 0
28 53 1 6 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
27 56 2 0 0 0 0
14 57 2 0 0 0 0
7 58 2 0 0 0 0
5 59 1 1 0 0 0
2 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
M END
3D SDF for NP0351853 (Nocacyclomycin B)
Mrv2104 05182321052D
74 76 0 0 1 0 999 V2000
-0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6344 -3.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0215 -3.5775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6090 -4.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8639 -5.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3119 -5.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5049 -5.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -4.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8020 -4.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1447 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1447 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0013 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6085 -0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
4 3 1 6 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
8 7 1 0 0 0 0
8 9 1 1 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
8 13 1 6 0 0 0
13 14 1 0 0 0 0
15 14 1 0 0 0 0
15 16 1 6 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
17 25 1 0 0 0 0
20 25 1 0 0 0 0
15 26 1 0 0 0 0
26 27 1 0 0 0 0
28 27 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
31 30 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
34 33 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
37 36 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
4 39 1 1 0 0 0
39 40 2 0 0 0 0
37 41 1 6 0 0 0
36 42 2 0 0 0 0
34 43 1 6 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
33 47 2 0 0 0 0
31 48 1 6 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
30 52 2 0 0 0 0
28 53 1 6 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
27 56 2 0 0 0 0
14 57 2 0 0 0 0
7 58 2 0 0 0 0
5 59 1 1 0 0 0
2 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
M END
> <DATABASE_ID>
NP0351853
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC1=O)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C57H94N8O9/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-29-48(66)64-50-40(11)74-57(73)47(32-37(6)7)63-53(69)46(33-41-34-58-43-28-26-25-27-42(41)43)62-55(71)49(38(8)9)65-54(70)45(31-36(4)5)61-52(68)44(30-35(2)3)60-51(67)39(10)59-56(50)72/h25-28,34-40,44-47,49-50,58H,12-24,29-33H2,1-11H3,(H,59,72)(H,60,67)(H,61,68)(H,62,71)(H,63,69)(H,64,66)(H,65,70)/t39-,40-,44+,45+,46+,47?,49+,50?/m1/s1
> <INCHI_KEY>
UDYIEDPYYPTDDN-NYQQVEKHSA-N
> <FORMULA>
C57H94N8O9
> <MOLECULAR_WEIGHT>
1035.426
> <EXACT_MASS>
1034.714376639
$$$$
PDB for NP0351853 (Nocacyclomycin B)HEADER PROTEIN 18-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 18-MAY-23 0 HETATM 1 O UNK 0 -1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 -2.667 0.000 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.667 -1.540 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 -2.667 -3.080 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 -4.001 -3.850 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 13 N UNK 0 -6.668 -3.850 0.000 0.00 0.00 N+0 HETATM 14 C UNK 0 -8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -9.336 -3.850 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -10.669 -6.160 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -12.384 -5.842 0.000 0.00 0.00 C+0 HETATM 19 N UNK 0 -13.107 -6.678 0.000 0.00 0.00 N+0 HETATM 20 C UNK 0 -12.337 -8.012 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -12.813 -9.476 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -11.782 -10.621 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -10.276 -10.301 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -9.800 -8.836 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -10.830 -7.692 0.000 0.00 0.00 C+0 HETATM 26 N UNK 0 -10.669 -3.080 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 -12.003 -3.850 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -13.337 -3.080 0.000 0.00 0.00 C+0 HETATM 29 N UNK 0 -13.337 -1.540 0.000 0.00 0.00 N+0 HETATM 30 C UNK 0 -14.670 -0.770 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -14.670 0.770 0.000 0.00 0.00 C+0 HETATM 32 N UNK 0 -13.337 1.540 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 -12.003 0.770 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -10.669 1.540 0.000 0.00 0.00 C+0 HETATM 35 N UNK 0 -9.336 0.770 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 -8.002 1.540 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.668 0.770 0.000 0.00 0.00 C+0 HETATM 38 N UNK 0 -5.335 1.540 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 -4.001 0.770 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.667 1.540 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -8.002 3.080 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -10.669 3.080 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -12.003 3.850 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -13.337 3.080 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -12.003 5.390 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -12.003 -0.770 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -16.004 1.540 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -16.004 3.080 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -17.338 3.850 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -14.670 3.850 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -16.004 -1.540 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -14.670 -3.850 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -16.004 -3.080 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -14.670 -5.390 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -12.003 -5.390 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -8.002 -1.540 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -1.136 -1.701 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.000 0.000 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 8.002 0.000 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 10.669 0.000 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 13.337 0.000 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 14.670 -0.770 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 16.004 0.000 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 17.338 -0.770 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 18.672 0.000 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 60 CONECT 3 2 4 CONECT 4 3 5 39 CONECT 5 4 6 59 CONECT 6 5 7 CONECT 7 6 8 58 CONECT 8 7 9 13 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 CONECT 13 8 14 CONECT 14 13 15 57 CONECT 15 14 16 26 CONECT 16 15 17 CONECT 17 16 18 25 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 25 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 17 20 CONECT 26 15 27 CONECT 27 26 28 56 CONECT 28 27 29 53 CONECT 29 28 30 CONECT 30 29 31 52 CONECT 31 30 32 48 CONECT 32 31 33 CONECT 33 32 34 47 CONECT 34 33 35 43 CONECT 35 34 36 CONECT 36 35 37 42 CONECT 37 36 38 41 CONECT 38 37 39 CONECT 39 38 4 40 CONECT 40 39 CONECT 41 37 CONECT 42 36 CONECT 43 34 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 CONECT 47 33 CONECT 48 31 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 CONECT 52 30 CONECT 53 28 54 55 CONECT 54 53 CONECT 55 53 CONECT 56 27 CONECT 57 14 CONECT 58 7 CONECT 59 5 CONECT 60 2 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 MASTER 0 0 0 0 0 0 0 0 74 0 152 0 END SMILES for NP0351853 (Nocacyclomycin B)CCCCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC1=O)C(C)C INCHI for NP0351853 (Nocacyclomycin B)InChI=1S/C57H94N8O9/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-29-48(66)64-50-40(11)74-57(73)47(32-37(6)7)63-53(69)46(33-41-34-58-43-28-26-25-27-42(41)43)62-55(71)49(38(8)9)65-54(70)45(31-36(4)5)61-52(68)44(30-35(2)3)60-51(67)39(10)59-56(50)72/h25-28,34-40,44-47,49-50,58H,12-24,29-33H2,1-11H3,(H,59,72)(H,60,67)(H,61,68)(H,62,71)(H,63,69)(H,64,66)(H,65,70)/t39-,40-,44+,45+,46+,47?,49+,50?/m1/s1 3D Structure for NP0351853 (Nocacyclomycin B) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C57H94N8O9 | |||||||||||||||
| Average Mass | 1035.4260 Da | |||||||||||||||
| Monoisotopic Mass | 1034.71438 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CCCCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC1=O)C(C)C | |||||||||||||||
| InChI Identifier | InChI=1S/C57H94N8O9/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-29-48(66)64-50-40(11)74-57(73)47(32-37(6)7)63-53(69)46(33-41-34-58-43-28-26-25-27-42(41)43)62-55(71)49(38(8)9)65-54(70)45(31-36(4)5)61-52(68)44(30-35(2)3)60-51(67)39(10)59-56(50)72/h25-28,34-40,44-47,49-50,58H,12-24,29-33H2,1-11H3,(H,59,72)(H,60,67)(H,61,68)(H,62,71)(H,63,69)(H,64,66)(H,65,70)/t39-,40-,44+,45+,46+,47?,49+,50?/m1/s1 | |||||||||||||||
| InChI Key | UDYIEDPYYPTDDN-NYQQVEKHSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
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| 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 | ||||||||||||||||
