Showing NP-Card for Dinemasporin B1 (NP0351896)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2025-11-17 10:49:59 UTC | |||||||||||||||
| Updated at | 2026-04-02 03:41:05 UTC | |||||||||||||||
| NP-MRD ID | NP0351896 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/4966 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Dinemasporin B1 | |||||||||||||||
| Description | Not Available | |||||||||||||||
| Structure |  MOL for NP0351896 (Dinemasporin B1)
Mrv2104 05242304022D
71 71 0 0 1 0 999 V2000
-1.0147 -5.1635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2969 -4.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7666 -3.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0488 -2.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8612 -2.8377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.8250 0.0000 C 0 0 1 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
-0.0000 -0.8250 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 -0.8250 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 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 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
3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8612 0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3915 0.9947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1094 1.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2969 1.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0147 2.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7666 1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2040 0.8515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4862 1.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2986 1.7700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5808 2.5452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3933 2.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0505 3.1772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1111 1.9132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8289 1.1380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5434 1.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2579 1.1380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9724 1.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9724 2.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6868 2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2579 2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2579 0.3130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0704 0.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3525 -0.6055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1650 -0.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6953 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5078 -0.2600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4131 0.6585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8222 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3525 -1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0704 -2.6447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6007 -3.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4131 -3.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9434 -3.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6953 -2.3582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2579 -2.7880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2579 -3.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5434 -4.0255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5434 -4.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8289 -3.6130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2986 -4.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4862 -4.1017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2040 -3.3265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9559 -4.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5808 -5.0202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9724 -4.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1650 -1.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6007 0.8017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5434 2.3755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9559 2.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0488 0.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3915 -3.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1094 -4.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
5 4 1 1 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 6 0 0 0
9 10 1 0 0 0 0
10 11 1 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 0 0 0 0
15 17 1 0 0 0 0
8 18 1 0 0 0 0
18 19 1 0 0 0 0
20 19 1 0 0 0 0
20 21 1 6 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
20 25 1 0 0 0 0
25 26 1 0 0 0 0
27 26 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 1 0 0 0
27 31 1 6 0 0 0
27 32 1 0 0 0 0
32 33 1 0 0 0 0
34 33 1 0 0 0 0
34 35 1 6 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
34 39 1 0 0 0 0
39 40 1 0 0 0 0
41 40 1 0 0 0 0
41 42 1 6 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
41 46 1 0 0 0 0
46 47 1 0 0 0 0
48 47 1 0 0 0 0
48 49 1 1 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 2 0 0 0 0
48 53 1 0 0 0 0
53 54 1 0 0 0 0
55 54 1 0 0 0 0
55 56 1 1 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
59 58 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 1 0 0 0
58 62 2 0 0 0 0
54 63 2 0 0 0 0
47 64 2 0 0 0 0
40 65 2 0 0 0 0
33 66 2 0 0 0 0
26 67 2 0 0 0 0
19 68 2 0 0 0 0
7 69 2 0 0 0 0
5 70 1 0 0 0 0
60 70 1 0 0 0 0
70 71 2 0 0 0 0
M END
3D SDF for NP0351896 (Dinemasporin B1)
Mrv2104 05242304022D
71 71 0 0 1 0 999 V2000
-1.0147 -5.1635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2969 -4.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7666 -3.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0488 -2.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8612 -2.8377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.8250 0.0000 C 0 0 1 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
-0.0000 -0.8250 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 -0.8250 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 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 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
3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8612 0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3915 0.9947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1094 1.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2969 1.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0147 2.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7666 1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2040 0.8515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4862 1.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2986 1.7700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5808 2.5452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3933 2.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0505 3.1772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1111 1.9132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8289 1.1380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5434 1.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2579 1.1380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9724 1.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9724 2.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6868 2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2579 2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2579 0.3130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0704 0.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3525 -0.6055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1650 -0.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6953 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5078 -0.2600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4131 0.6585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8222 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3525 -1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0704 -2.6447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6007 -3.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4131 -3.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9434 -3.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6953 -2.3582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2579 -2.7880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2579 -3.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5434 -4.0255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5434 -4.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8289 -3.6130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2986 -4.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4862 -4.1017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2040 -3.3265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9559 -4.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5808 -5.0202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9724 -4.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1650 -1.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6007 0.8017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5434 2.3755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9559 2.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0488 0.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3915 -3.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1094 -4.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
5 4 1 1 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 6 0 0 0
9 10 1 0 0 0 0
10 11 1 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 0 0 0 0
15 17 1 0 0 0 0
8 18 1 0 0 0 0
18 19 1 0 0 0 0
20 19 1 0 0 0 0
20 21 1 6 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
20 25 1 0 0 0 0
25 26 1 0 0 0 0
27 26 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 1 0 0 0
27 31 1 6 0 0 0
27 32 1 0 0 0 0
32 33 1 0 0 0 0
34 33 1 0 0 0 0
34 35 1 6 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
34 39 1 0 0 0 0
39 40 1 0 0 0 0
41 40 1 0 0 0 0
41 42 1 6 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
41 46 1 0 0 0 0
46 47 1 0 0 0 0
48 47 1 0 0 0 0
48 49 1 1 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 2 0 0 0 0
48 53 1 0 0 0 0
53 54 1 0 0 0 0
55 54 1 0 0 0 0
55 56 1 1 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
59 58 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 1 0 0 0
58 62 2 0 0 0 0
54 63 2 0 0 0 0
47 64 2 0 0 0 0
40 65 2 0 0 0 0
33 66 2 0 0 0 0
26 67 2 0 0 0 0
19 68 2 0 0 0 0
7 69 2 0 0 0 0
5 70 1 0 0 0 0
60 70 1 0 0 0 0
70 71 2 0 0 0 0
M END
> <DATABASE_ID>
NP0351896
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]1(NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](CCCCCCC(C)O)NC(=O)[C@@H](CC(C)C)NC1=O)[C@@H](C)O
> <INCHI_IDENTIFIER>
InChI=1S/C45H80N12O13/c1-22(2)18-30-41(66)52-28(15-12-10-9-11-14-24(5)58)40(65)51-29(16-13-17-46)39(64)50-25(6)37(62)49-26(7)38(63)53-32(20-34(47)60)42(67)55-33(21-35(48)61)43(68)54-31(19-23(3)4)44(69)57-36(27(8)59)45(70)56-30/h22-33,36,58-59H,9-21,46H2,1-8H3,(H2,47,60)(H2,48,61)(H,49,62)(H,50,64)(H,51,65)(H,52,66)(H,53,63)(H,54,68)(H,55,67)(H,56,70)(H,57,69)/t24?,25-,26-,27+,28+,29-,30+,31+,32-,33+,36-/m0/s1
> <INCHI_KEY>
IPWNUHHCIRNGGG-IFFYEALBSA-N
> <FORMULA>
C45H80N12O13
> <MOLECULAR_WEIGHT>
997.206
> <EXACT_MASS>
996.596780684
$$$$
PDB for NP0351896 (Dinemasporin B1)HEADER PROTEIN 24-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-MAY-23 0 HETATM 1 N UNK 0 -1.894 -9.639 0.000 0.00 0.00 N+0 HETATM 2 C UNK 0 -2.421 -8.191 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.431 -7.012 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.958 -5.565 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.474 -5.297 0.000 0.00 0.00 C+0 HETATM 6 N UNK 0 -4.001 -3.850 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.667 -1.540 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.000 -1.540 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 2.667 -1.540 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 5.335 -1.540 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 8.002 -1.540 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 6.668 0.770 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 -4.001 -0.770 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 -3.474 0.677 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.464 1.857 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.938 3.304 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.421 3.571 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.894 5.019 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.431 2.392 0.000 0.00 0.00 C+0 HETATM 25 N UNK 0 -5.981 1.589 0.000 0.00 0.00 N+0 HETATM 26 C UNK 0 -6.508 3.037 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -8.024 3.304 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -8.551 4.751 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -10.067 5.019 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -7.561 5.931 0.000 0.00 0.00 O+0 HETATM 31 H UNK 0 -9.541 3.571 0.000 0.00 0.00 H+0 HETATM 32 N UNK 0 -9.014 2.124 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 -10.348 2.894 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -11.681 2.124 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -13.015 2.894 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -13.015 4.434 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -14.349 5.204 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -11.681 5.204 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 -11.681 0.584 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 -13.198 0.317 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -13.725 -1.130 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -15.241 -1.398 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -16.231 -0.218 0.000 0.00 0.00 C+0 HETATM 44 N UNK 0 -17.748 -0.485 0.000 0.00 0.00 N+0 HETATM 45 O UNK 0 -15.704 1.229 0.000 0.00 0.00 O+0 HETATM 46 N UNK 0 -12.735 -2.310 0.000 0.00 0.00 N+0 HETATM 47 C UNK 0 -13.725 -3.490 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -13.198 -4.937 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -14.188 -6.117 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -15.704 -5.849 0.000 0.00 0.00 C+0 HETATM 51 N UNK 0 -16.694 -7.029 0.000 0.00 0.00 N+0 HETATM 52 O UNK 0 -16.231 -4.402 0.000 0.00 0.00 O+0 HETATM 53 N UNK 0 -11.681 -5.204 0.000 0.00 0.00 N+0 HETATM 54 C UNK 0 -11.681 -6.744 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -10.348 -7.514 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -10.348 -9.054 0.000 0.00 0.00 C+0 HETATM 57 N UNK 0 -9.014 -6.744 0.000 0.00 0.00 N+0 HETATM 58 C UNK 0 -8.024 -7.924 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.508 -7.657 0.000 0.00 0.00 C+0 HETATM 60 N UNK 0 -5.981 -6.209 0.000 0.00 0.00 N+0 HETATM 61 C UNK 0 -5.518 -8.836 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -8.551 -9.371 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -13.015 -7.514 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -15.241 -3.222 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -14.188 1.497 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -10.348 4.434 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -5.518 4.216 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -1.958 0.945 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -1.334 -3.850 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -4.464 -6.477 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -3.938 -7.924 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 70 CONECT 6 5 7 CONECT 7 6 8 69 CONECT 8 7 9 18 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 CONECT 18 8 19 CONECT 19 18 20 68 CONECT 20 19 21 25 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 CONECT 25 20 26 CONECT 26 25 27 67 CONECT 27 26 28 31 32 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 CONECT 31 27 CONECT 32 27 33 CONECT 33 32 34 66 CONECT 34 33 35 39 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 CONECT 39 34 40 CONECT 40 39 41 65 CONECT 41 40 42 46 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 CONECT 46 41 47 CONECT 47 46 48 64 CONECT 48 47 49 53 CONECT 49 48 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 CONECT 53 48 54 CONECT 54 53 55 63 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 CONECT 58 57 59 62 CONECT 59 58 60 61 CONECT 60 59 70 CONECT 61 59 CONECT 62 58 CONECT 63 54 CONECT 64 47 CONECT 65 40 CONECT 66 33 CONECT 67 26 CONECT 68 19 CONECT 69 7 CONECT 70 5 60 71 CONECT 71 70 MASTER 0 0 0 0 0 0 0 0 71 0 142 0 END SMILES for NP0351896 (Dinemasporin B1)[H][C@]1(NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](CCCCCCC(C)O)NC(=O)[C@@H](CC(C)C)NC1=O)[C@@H](C)O INCHI for NP0351896 (Dinemasporin B1)InChI=1S/C45H80N12O13/c1-22(2)18-30-41(66)52-28(15-12-10-9-11-14-24(5)58)40(65)51-29(16-13-17-46)39(64)50-25(6)37(62)49-26(7)38(63)53-32(20-34(47)60)42(67)55-33(21-35(48)61)43(68)54-31(19-23(3)4)44(69)57-36(27(8)59)45(70)56-30/h22-33,36,58-59H,9-21,46H2,1-8H3,(H2,47,60)(H2,48,61)(H,49,62)(H,50,64)(H,51,65)(H,52,66)(H,53,63)(H,54,68)(H,55,67)(H,56,70)(H,57,69)/t24?,25-,26-,27+,28+,29-,30+,31+,32-,33+,36-/m0/s1 3D Structure for NP0351896 (Dinemasporin B1) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C45H80N12O13 | |||||||||||||||
| Average Mass | 997.2060 Da | |||||||||||||||
| Monoisotopic Mass | 996.59678 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | [H][C@]1(NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](CCCCCCC(C)O)NC(=O)[C@@H](CC(C)C)NC1=O)[C@@H](C)O | |||||||||||||||
| InChI Identifier | InChI=1S/C45H80N12O13/c1-22(2)18-30-41(66)52-28(15-12-10-9-11-14-24(5)58)40(65)51-29(16-13-17-46)39(64)50-25(6)37(62)49-26(7)38(63)53-32(20-34(47)60)42(67)55-33(21-35(48)61)43(68)54-31(19-23(3)4)44(69)57-36(27(8)59)45(70)56-30/h22-33,36,58-59H,9-21,46H2,1-8H3,(H2,47,60)(H2,48,61)(H,49,62)(H,50,64)(H,51,65)(H,52,66)(H,53,63)(H,54,68)(H,55,67)(H,56,70)(H,57,69)/t24?,25-,26-,27+,28+,29-,30+,31+,32-,33+,36-/m0/s1 | |||||||||||||||
| InChI Key | IPWNUHHCIRNGGG-IFFYEALBSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
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| Predicted Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
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| 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 | ||||||||||||||||
