Showing NP-Card for Micropeptin 982 (D-Gln) (NP0351036)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2025-05-19 18:45:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2025-08-05 03:35:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0351036 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/4024 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Micropeptin 982 (D-Gln) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0351036 (Micropeptin 982 (D-Gln))
Mrv2104 03012321102D
71 75 0 0 1 0 999 V2000
-3.5706 -1.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7605 -1.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4905 -2.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6803 -2.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4103 -3.3377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6001 -3.4936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3301 -4.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8702 -4.8968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6001 -5.6764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0422 -5.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7331 -5.6097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5176 -6.4061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8902 -7.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4392 -7.9192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8120 -8.6552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3610 -9.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7337 -10.0820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2827 -10.7728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6555 -11.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2045 -12.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5773 -12.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1263 -13.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6975 -13.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0702 -12.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6192 -12.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5410 -10.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9138 -9.9917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7375 -9.9465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1103 -9.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6593 -8.5197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0321 -7.7837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8559 -7.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2286 -7.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3069 -8.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9341 -9.1654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1885 -10.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0123 -10.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4633 -11.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2871 -11.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6598 -10.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2088 -9.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3851 -9.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4628 -9.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9920 -11.4185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5575 -10.1272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9303 -10.8632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0085 -9.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6357 -8.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2789 -8.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7128 -7.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3399 -6.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6936 -5.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2249 -4.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5785 -4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4009 -4.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7545 -3.3582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8695 -4.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5159 -5.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2577 -4.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5029 -5.6661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8915 -4.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9539 -6.3570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5811 -7.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7573 -7.1381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4886 -4.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0601 -2.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7501 -3.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2902 -2.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0201 -1.6227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1003 -2.5582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1402 -1.9345 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
4 5 1 0 0 0 0
6 5 1 6 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
9 8 1 1 0 0 0
9 10 1 6 0 0 0
10 11 1 0 0 0 0
12 11 1 1 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
15 14 1 0 0 0 0
15 16 1 1 0 0 0
16 17 1 0 0 0 0
18 17 1 0 0 0 0
18 19 1 1 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
20 25 1 0 0 0 0
18 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 1 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
29 35 2 0 0 0 0
28 36 1 1 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
37 42 1 0 0 0 0
27 43 1 0 0 0 0
26 44 2 0 0 0 0
45 17 1 0 0 0 0
45 46 1 1 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
15 48 1 0 0 0 0
16 49 2 0 0 0 0
13 50 2 0 0 0 0
12 51 1 6 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 2 0 0 0 0
52 58 1 0 0 0 0
10 59 2 0 0 0 0
9 60 1 0 0 0 0
60 61 1 6 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
31 63 1 0 0 0 0
63 64 2 0 0 0 0
7 65 2 0 0 0 0
6 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
68 70 2 0 0 0 0
4 71 2 0 0 0 0
M END
3D SDF for NP0351036 (Micropeptin 982 (D-Gln))
Mrv2104 03012321102D
71 75 0 0 1 0 999 V2000
-3.5706 -1.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7605 -1.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4905 -2.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6803 -2.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4103 -3.3377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6001 -3.4936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3301 -4.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8702 -4.8968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6001 -5.6764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0422 -5.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7331 -5.6097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5176 -6.4061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8902 -7.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4392 -7.9192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8120 -8.6552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3610 -9.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7337 -10.0820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2827 -10.7728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6555 -11.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2045 -12.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5773 -12.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1263 -13.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6975 -13.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0702 -12.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6192 -12.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5410 -10.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9138 -9.9917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7375 -9.9465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1103 -9.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6593 -8.5197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0321 -7.7837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8559 -7.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2286 -7.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3069 -8.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9341 -9.1654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1885 -10.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0123 -10.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4633 -11.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2871 -11.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6598 -10.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2088 -9.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3851 -9.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4628 -9.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9920 -11.4185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5575 -10.1272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9303 -10.8632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0085 -9.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6357 -8.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2789 -8.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7128 -7.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3399 -6.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6936 -5.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2249 -4.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5785 -4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4009 -4.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7545 -3.3582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8695 -4.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5159 -5.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2577 -4.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5029 -5.6661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8915 -4.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9539 -6.3570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5811 -7.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7573 -7.1381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4886 -4.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0601 -2.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7501 -3.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2902 -2.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0201 -1.6227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1003 -2.5582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1402 -1.9345 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
4 5 1 0 0 0 0
6 5 1 6 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
9 8 1 1 0 0 0
9 10 1 6 0 0 0
10 11 1 0 0 0 0
12 11 1 1 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
15 14 1 0 0 0 0
15 16 1 1 0 0 0
16 17 1 0 0 0 0
18 17 1 0 0 0 0
18 19 1 1 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
20 25 1 0 0 0 0
18 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 1 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
29 35 2 0 0 0 0
28 36 1 1 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
37 42 1 0 0 0 0
27 43 1 0 0 0 0
26 44 2 0 0 0 0
45 17 1 0 0 0 0
45 46 1 1 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
15 48 1 0 0 0 0
16 49 2 0 0 0 0
13 50 2 0 0 0 0
12 51 1 6 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 2 0 0 0 0
52 58 1 0 0 0 0
10 59 2 0 0 0 0
9 60 1 0 0 0 0
60 61 1 6 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
31 63 1 0 0 0 0
63 64 2 0 0 0 0
7 65 2 0 0 0 0
6 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
68 70 2 0 0 0 0
4 71 2 0 0 0 0
M END
> <DATABASE_ID>
NP0351036
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCC(=O)N[C@H](CCC(N)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2[C@H](O)CC[C@H](NC(=O)[C@H](CC3=CC=C(O)C=C3)NC1=O)C2=O)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C51H66N8O12/c1-6-13-41(62)53-35(22-24-40(52)61)45(64)57-44-30(4)71-51(70)43(29(2)3)56-47(66)38(27-31-14-9-7-10-15-31)58(5)50(69)39(28-32-16-11-8-12-17-32)59-42(63)25-23-36(49(59)68)54-46(65)37(55-48(44)67)26-33-18-20-34(60)21-19-33/h7-12,14-21,29-30,35-39,42-44,60,63H,6,13,22-28H2,1-5H3,(H2,52,61)(H,53,62)(H,54,65)(H,55,67)(H,56,66)(H,57,64)/t30-,35-,36+,37?,38+,39+,42-,43+,44?/m1/s1
> <INCHI_KEY>
XYAHJEWCNPOBTM-RRVDZWSYSA-N
> <FORMULA>
C51H66N8O12
> <MOLECULAR_WEIGHT>
983.133
> <EXACT_MASS>
982.480019597
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
137
> <JCHEM_AVERAGE_POLARIZABILITY>
102.21506478705476
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-butanamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]pentanediamide
> <JCHEM_LOGP>
1.4964939186666664
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.466844935840983
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498129886493121
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4623781133424587
> <JCHEM_POLAR_SURFACE_AREA>
295.9699999999999
> <JCHEM_REFRACTIVITY>
256.59590000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-butanamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0351036 (Micropeptin 982 (D-Gln))HEADER PROTEIN 01-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-MAR-23 0 HETATM 1 C UNK 0 -6.665 -2.738 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.153 -3.029 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.649 -4.484 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.137 -4.775 0.000 0.00 0.00 C+0 HETATM 5 N UNK 0 -2.633 -6.230 0.000 0.00 0.00 N+0 HETATM 6 C UNK 0 -1.120 -6.521 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.616 -7.977 0.000 0.00 0.00 C+0 HETATM 8 N UNK 0 -1.624 -9.141 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 -1.120 -10.596 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.079 -9.630 0.000 0.00 0.00 C+0 HETATM 11 N UNK 0 1.368 -10.471 0.000 0.00 0.00 N+0 HETATM 12 C UNK 0 0.966 -11.958 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 1.662 -13.493 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 0.820 -14.783 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 1.516 -16.156 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.674 -17.446 0.000 0.00 0.00 C+0 HETATM 17 N UNK 0 1.370 -18.820 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 0.528 -20.109 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 1.224 -21.483 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.382 -22.773 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.078 -24.146 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.236 -25.436 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.302 -25.352 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.998 -23.978 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.156 -22.688 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.010 -20.025 0.000 0.00 0.00 C+0 HETATM 27 N UNK 0 -1.706 -18.651 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 -3.243 -18.567 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.939 -17.193 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 -3.097 -15.903 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 -3.793 -14.530 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.331 -14.445 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.027 -13.072 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.173 -15.735 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -5.477 -17.109 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.085 -19.856 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.623 -19.772 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.465 -21.062 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -8.003 -20.977 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.698 -19.603 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.856 -18.314 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.319 -18.398 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.864 -17.362 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -1.852 -21.315 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 2.907 -18.904 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 3.603 -20.278 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 3.749 -17.615 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 3.053 -16.241 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -0.521 -16.474 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 3.197 -13.611 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 2.501 -11.834 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 3.161 -10.443 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 2.286 -9.175 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 2.947 -7.784 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 4.482 -7.660 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 5.142 -6.269 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 5.356 -8.927 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 4.696 -10.319 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 0.481 -8.143 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -2.805 -10.577 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.531 -9.218 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -3.647 -11.866 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -2.951 -13.240 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -1.414 -13.324 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 0.912 -7.786 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -0.112 -5.357 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 1.400 -5.648 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 2.408 -4.484 0.000 0.00 0.00 C+0 HETATM 69 N UNK 0 1.904 -3.029 0.000 0.00 0.00 N+0 HETATM 70 O UNK 0 3.921 -4.775 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -2.128 -3.611 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 71 CONECT 5 4 6 CONECT 6 5 7 66 CONECT 7 6 8 65 CONECT 8 7 9 CONECT 9 8 10 60 CONECT 10 9 11 59 CONECT 11 10 12 CONECT 12 11 13 51 CONECT 13 12 14 50 CONECT 14 13 15 CONECT 15 14 16 48 CONECT 16 15 17 49 CONECT 17 16 18 45 CONECT 18 17 19 26 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 20 CONECT 26 18 27 44 CONECT 27 26 28 43 CONECT 28 27 29 36 CONECT 29 28 30 35 CONECT 30 29 31 CONECT 31 30 32 63 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 CONECT 35 29 CONECT 36 28 37 CONECT 37 36 38 42 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 37 CONECT 43 27 CONECT 44 26 CONECT 45 17 46 47 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 15 CONECT 49 16 CONECT 50 13 CONECT 51 12 52 CONECT 52 51 53 58 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 CONECT 58 57 52 CONECT 59 10 CONECT 60 9 61 62 CONECT 61 60 CONECT 62 60 63 CONECT 63 62 31 64 CONECT 64 63 CONECT 65 7 CONECT 66 6 67 CONECT 67 66 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 CONECT 71 4 MASTER 0 0 0 0 0 0 0 0 71 0 150 0 END SMILES for NP0351036 (Micropeptin 982 (D-Gln))CCCC(=O)N[C@H](CCC(N)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2[C@H](O)CC[C@H](NC(=O)[C@H](CC3=CC=C(O)C=C3)NC1=O)C2=O)C(C)C INCHI for NP0351036 (Micropeptin 982 (D-Gln))InChI=1S/C51H66N8O12/c1-6-13-41(62)53-35(22-24-40(52)61)45(64)57-44-30(4)71-51(70)43(29(2)3)56-47(66)38(27-31-14-9-7-10-15-31)58(5)50(69)39(28-32-16-11-8-12-17-32)59-42(63)25-23-36(49(59)68)54-46(65)37(55-48(44)67)26-33-18-20-34(60)21-19-33/h7-12,14-21,29-30,35-39,42-44,60,63H,6,13,22-28H2,1-5H3,(H2,52,61)(H,53,62)(H,54,65)(H,55,67)(H,56,66)(H,57,64)/t30-,35-,36+,37?,38+,39+,42-,43+,44?/m1/s1 3D Structure for NP0351036 (Micropeptin 982 (D-Gln)) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H66N8O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 983.1330 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 982.48002 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-butanamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-butanamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC(=O)N[C@H](CCC(N)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2[C@H](O)CC[C@H](NC(=O)[C@H](CC3=CC=C(O)C=C3)NC1=O)C2=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H66N8O12/c1-6-13-41(62)53-35(22-24-40(52)61)45(64)57-44-30(4)71-51(70)43(29(2)3)56-47(66)38(27-31-14-9-7-10-15-31)58(5)50(69)39(28-32-16-11-8-12-17-32)59-42(63)25-23-36(49(59)68)54-46(65)37(55-48(44)67)26-33-18-20-34(60)21-19-33/h7-12,14-21,29-30,35-39,42-44,60,63H,6,13,22-28H2,1-5H3,(H2,52,61)(H,53,62)(H,54,65)(H,55,67)(H,56,66)(H,57,64)/t30-,35-,36+,37?,38+,39+,42-,43+,44?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XYAHJEWCNPOBTM-RRVDZWSYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
