Showing NP-Card for Brevicidine B (NP0332517)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-02-19 00:00:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-04-19 10:10:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0332517 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Brevicidine B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0332517 (Brevicidine B)
Mrv2104 02192400002D
108113 0 0 1 0 999 V2000
3.5462 -0.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5462 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8318 0.2698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1173 -0.1427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1173 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4028 -1.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4028 -2.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1173 -2.6177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4028 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6883 -0.1427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0261 0.2698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0261 1.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6883 1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4420 1.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9941 1.7848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5816 2.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7746 2.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2226 2.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4775 3.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2845 3.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8365 3.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7406 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4551 0.2698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1695 -0.1427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5398 -0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8521 -1.4393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6749 -1.3782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4542 -2.1732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0324 -2.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6555 -2.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4349 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4120 -1.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1756 -1.5872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3184 -2.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7171 -0.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3301 0.7457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6889 1.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0937 1.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7460 0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5096 0.8652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1618 0.3600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0505 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7028 -0.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6209 1.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3845 1.9949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6346 -0.2646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4857 -0.9273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8877 0.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2607 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9752 -0.1427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6896 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4041 -0.1427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4041 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6896 -1.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6896 -2.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9752 -2.6177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1186 0.2698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8331 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5475 0.2698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5475 1.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8331 1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8331 2.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1186 2.7448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2620 -0.1427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9765 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6909 -0.1427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6909 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9765 -1.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2228 -1.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6708 -1.6578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0833 -2.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8902 -2.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4423 -2.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1873 -3.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3804 -3.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8283 -3.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4054 0.2698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1199 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8344 0.2698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8344 1.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1199 1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4054 1.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6909 1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6909 2.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4054 2.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1199 2.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5488 -0.1427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2633 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9778 -0.1427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9778 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2633 -1.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2633 -2.2052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5488 -0.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6922 0.2698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4067 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1212 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8357 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5501 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5501 1.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2646 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9791 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4067 -0.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2633 1.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1199 -0.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9765 1.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8331 -0.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6896 1.0948 0.0000 O 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
7 8 1 0 0 0 0
4 9 1 0 0 0 0
9 10 1 0 0 0 0
11 10 1 6 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
13 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
16 21 1 0 0 0 0
11 22 1 0 0 0 0
22 23 1 0 0 0 0
24 23 1 1 0 0 0
24 25 1 6 0 0 0
25 26 1 0 0 0 0
27 26 1 1 0 0 0
27 28 1 6 0 0 0
28 29 1 6 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
27 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
32 35 2 0 0 0 0
25 36 2 0 0 0 0
24 37 1 0 0 0 0
37 38 1 6 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
41 40 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
34 43 1 0 0 0 0
43 44 2 0 0 0 0
41 45 1 1 0 0 0
45 46 1 0 0 0 0
40 47 2 0 0 0 0
22 48 2 0 0 0 0
9 49 2 0 0 0 0
2 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
53 52 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
53 58 1 1 0 0 0
58 59 1 0 0 0 0
60 59 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
60 65 1 1 0 0 0
65 66 1 0 0 0 0
67 66 1 0 0 0 0
67 68 1 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
71 72 1 0 0 0 0
72 73 2 0 0 0 0
69 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
72 77 1 0 0 0 0
67 78 1 6 0 0 0
78 79 1 0 0 0 0
80 79 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
82 87 1 0 0 0 0
80 88 1 1 0 0 0
88 89 1 0 0 0 0
90 89 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
92 94 2 0 0 0 0
90 95 1 6 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
99101 1 0 0 0 0
101102 1 0 0 0 0
96103 2 0 0 0 0
89104 2 0 0 0 0
79105 2 0 0 0 0
66106 2 0 0 0 0
59107 2 0 0 0 0
52108 2 0 0 0 0
M END
3D SDF for NP0332517 (Brevicidine B)
Mrv2104 02192400002D
108113 0 0 1 0 999 V2000
3.5462 -0.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5462 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8318 0.2698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1173 -0.1427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1173 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4028 -1.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4028 -2.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1173 -2.6177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4028 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6883 -0.1427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0261 0.2698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0261 1.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6883 1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4420 1.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9941 1.7848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5816 2.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7746 2.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2226 2.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4775 3.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2845 3.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8365 3.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7406 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4551 0.2698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1695 -0.1427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5398 -0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8521 -1.4393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6749 -1.3782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4542 -2.1732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0324 -2.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6555 -2.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4349 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4120 -1.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1756 -1.5872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3184 -2.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7171 -0.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3301 0.7457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6889 1.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0937 1.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7460 0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5096 0.8652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1618 0.3600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0505 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7028 -0.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6209 1.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3845 1.9949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6346 -0.2646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4857 -0.9273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8877 0.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2607 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9752 -0.1427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6896 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4041 -0.1427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4041 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6896 -1.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6896 -2.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9752 -2.6177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1186 0.2698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8331 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5475 0.2698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5475 1.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8331 1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8331 2.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1186 2.7448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2620 -0.1427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9765 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6909 -0.1427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6909 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9765 -1.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2228 -1.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6708 -1.6578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0833 -2.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8902 -2.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4423 -2.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1873 -3.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3804 -3.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8283 -3.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4054 0.2698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1199 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8344 0.2698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8344 1.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1199 1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4054 1.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6909 1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6909 2.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4054 2.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1199 2.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5488 -0.1427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2633 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9778 -0.1427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9778 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2633 -1.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2633 -2.2052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5488 -0.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6922 0.2698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4067 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1212 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8357 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5501 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5501 1.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2646 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9791 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4067 -0.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2633 1.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1199 -0.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9765 1.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8331 -0.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6896 1.0948 0.0000 O 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
7 8 1 0 0 0 0
4 9 1 0 0 0 0
9 10 1 0 0 0 0
11 10 1 6 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
13 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
16 21 1 0 0 0 0
11 22 1 0 0 0 0
22 23 1 0 0 0 0
24 23 1 1 0 0 0
24 25 1 6 0 0 0
25 26 1 0 0 0 0
27 26 1 1 0 0 0
27 28 1 6 0 0 0
28 29 1 6 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
27 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
32 35 2 0 0 0 0
25 36 2 0 0 0 0
24 37 1 0 0 0 0
37 38 1 6 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
41 40 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
34 43 1 0 0 0 0
43 44 2 0 0 0 0
41 45 1 1 0 0 0
45 46 1 0 0 0 0
40 47 2 0 0 0 0
22 48 2 0 0 0 0
9 49 2 0 0 0 0
2 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
53 52 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
53 58 1 1 0 0 0
58 59 1 0 0 0 0
60 59 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
60 65 1 1 0 0 0
65 66 1 0 0 0 0
67 66 1 0 0 0 0
67 68 1 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
71 72 1 0 0 0 0
72 73 2 0 0 0 0
69 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
72 77 1 0 0 0 0
67 78 1 6 0 0 0
78 79 1 0 0 0 0
80 79 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
82 87 1 0 0 0 0
80 88 1 1 0 0 0
88 89 1 0 0 0 0
90 89 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
92 94 2 0 0 0 0
90 95 1 6 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
99101 1 0 0 0 0
101102 1 0 0 0 0
96103 2 0 0 0 0
89104 2 0 0 0 0
79105 2 0 0 0 0
66106 2 0 0 0 0
59107 2 0 0 0 0
52108 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332517
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC(C)CCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC1=O)[C@@H](C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C74H106N18O16/c1-6-41(3)27-28-60(95)84-57(35-59(78)94)70(103)88-54(32-44-18-9-8-10-19-44)68(101)90-55(33-45-36-79-49-22-13-11-20-47(45)49)69(102)87-53(26-17-31-77)67(100)86-51(24-15-29-75)65(98)81-38-61(96)83-52(25-16-30-76)66(99)89-56(34-46-37-80-50-23-14-12-21-48(46)50)71(104)92-64-43(5)108-74(107)58(40-93)85-62(97)39-82-72(105)63(42(4)7-2)91-73(64)106/h8-14,18-23,36-37,41-43,51-58,63-64,79-80,93H,6-7,15-17,24-35,38-40,75-77H2,1-5H3,(H2,78,94)(H,81,98)(H,82,105)(H,83,96)(H,84,95)(H,85,97)(H,86,100)(H,87,102)(H,88,103)(H,89,99)(H,90,101)(H,91,106)(H,92,104)/t41?,42-,43+,51-,52+,53+,54+,55+,56-,57+,58-,63?,64?/m0/s1
> <INCHI_KEY>
AIBWBLZSMXDYHS-HOFMNPNYSA-N
> <FORMULA>
C74H106N18O16
> <MOLECULAR_WEIGHT>
1503.772
> <EXACT_MASS>
1502.803419405
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
214
> <JCHEM_AVERAGE_POLARIZABILITY>
156.47423162629352
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-N-[(1R)-1-{[(1R)-1-{[(1R)-4-amino-1-{[(1S)-4-amino-1-[({[(1R)-4-amino-1-{[(1S)-1-{[(3S,9S,12S,13R)-9-[(2S)-butan-2-yl]-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}butyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]-2-(4-methylhexanamido)butanediamide
> <JCHEM_LOGP>
-3.7208411642193946
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
3
> <JCHEM_PKA>
11.064739954469633
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.529729020935426
> <JCHEM_PKA_STRONGEST_BASIC>
9.970470284850467
> <JCHEM_POLAR_SURFACE_AREA>
548.4599999999998
> <JCHEM_REFRACTIVITY>
393.83500000000026
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(1R)-1-{[(1R)-1-{[(1R)-4-amino-1-{[(1S)-4-amino-1-[({[(1R)-4-amino-1-{[(1S)-1-{[(3S,9S,12S,13R)-9-[(2S)-butan-2-yl]-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}butyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]-2-(4-methylhexanamido)succinamide
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0332517 (Brevicidine B)HEADER PROTEIN 19-FEB-24 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-FEB-24 0 HETATM 1 O UNK 0 6.620 -1.806 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 6.620 -0.266 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 5.286 0.504 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 3.952 -0.266 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.952 -1.806 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.619 -2.576 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.619 -4.116 0.000 0.00 0.00 C+0 HETATM 8 N UNK 0 3.952 -4.886 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 2.619 0.504 0.000 0.00 0.00 C+0 HETATM 10 N UNK 0 1.285 -0.266 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 -0.049 0.504 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.049 2.044 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 1.285 2.814 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.692 2.187 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 3.722 3.332 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 2.952 4.665 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.446 4.345 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.415 5.490 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.891 6.954 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.398 7.274 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 3.428 6.130 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.382 -0.266 0.000 0.00 0.00 C+0 HETATM 23 N UNK 0 -2.716 0.504 0.000 0.00 0.00 N+0 HETATM 24 C UNK 0 -4.050 -0.266 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.874 -1.261 0.000 0.00 0.00 C+0 HETATM 26 N UNK 0 -3.457 -2.687 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 -4.993 -2.573 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.581 -4.057 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.660 -5.155 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.090 -4.442 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.678 -5.926 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.369 -3.546 0.000 0.00 0.00 C+0 HETATM 33 N UNK 0 -7.794 -2.963 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 -8.002 -1.437 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -6.194 -5.076 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 -1.339 -1.375 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.349 1.392 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.153 2.361 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -5.775 1.975 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -6.992 1.032 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.418 1.615 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 -9.635 0.672 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 -9.428 -0.854 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -10.645 -1.797 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -8.626 3.141 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -10.051 3.724 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -6.785 -0.494 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 -0.907 -1.731 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 3.524 1.749 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 7.953 0.504 0.000 0.00 0.00 C+0 HETATM 51 N UNK 0 9.287 -0.266 0.000 0.00 0.00 N+0 HETATM 52 C UNK 0 10.621 0.504 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 11.954 -0.266 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 11.954 -1.806 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 10.621 -2.576 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 10.621 -4.116 0.000 0.00 0.00 C+0 HETATM 57 N UNK 0 9.287 -4.886 0.000 0.00 0.00 N+0 HETATM 58 N UNK 0 13.288 0.504 0.000 0.00 0.00 N+0 HETATM 59 C UNK 0 14.622 -0.266 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 15.955 0.504 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 15.955 2.044 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 14.622 2.814 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 14.622 4.354 0.000 0.00 0.00 C+0 HETATM 64 N UNK 0 13.288 5.124 0.000 0.00 0.00 N+0 HETATM 65 N UNK 0 17.289 -0.266 0.000 0.00 0.00 N+0 HETATM 66 C UNK 0 18.623 0.504 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 19.956 -0.266 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 19.956 -1.806 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 18.623 -2.576 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 17.216 -1.950 0.000 0.00 0.00 C+0 HETATM 71 N UNK 0 16.185 -3.094 0.000 0.00 0.00 N+0 HETATM 72 C UNK 0 16.955 -4.428 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 18.462 -4.108 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 19.492 -5.252 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 19.016 -6.717 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 17.510 -7.037 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 16.480 -5.893 0.000 0.00 0.00 C+0 HETATM 78 N UNK 0 21.290 0.504 0.000 0.00 0.00 N+0 HETATM 79 C UNK 0 22.624 -0.266 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 23.957 0.504 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 23.957 2.044 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 22.624 2.814 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 21.290 2.044 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 19.956 2.814 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 19.956 4.354 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 21.290 5.124 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 22.624 4.354 0.000 0.00 0.00 C+0 HETATM 88 N UNK 0 25.291 -0.266 0.000 0.00 0.00 N+0 HETATM 89 C UNK 0 26.625 0.504 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 27.958 -0.266 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 27.958 -1.806 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 26.625 -2.576 0.000 0.00 0.00 C+0 HETATM 93 N UNK 0 26.625 -4.116 0.000 0.00 0.00 N+0 HETATM 94 O UNK 0 25.291 -1.806 0.000 0.00 0.00 O+0 HETATM 95 N UNK 0 29.292 0.504 0.000 0.00 0.00 N+0 HETATM 96 C UNK 0 30.626 -0.266 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 31.960 0.504 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 33.293 -0.266 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 34.627 0.504 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 34.627 2.044 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 35.961 -0.266 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 37.294 0.504 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 30.626 -1.806 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 26.625 2.044 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 22.624 -1.806 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 18.623 2.044 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 14.622 -1.806 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 10.621 2.044 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 50 CONECT 3 2 4 CONECT 4 3 5 9 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 CONECT 9 4 10 49 CONECT 10 9 11 CONECT 11 10 12 22 CONECT 12 11 13 CONECT 13 12 14 17 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 21 CONECT 17 16 13 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 16 CONECT 22 11 23 48 CONECT 23 22 24 CONECT 24 23 25 37 CONECT 25 24 26 36 CONECT 26 25 27 CONECT 27 26 28 32 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 CONECT 32 27 33 35 CONECT 33 32 34 CONECT 34 33 43 CONECT 35 32 CONECT 36 25 CONECT 37 24 38 39 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 41 47 CONECT 41 40 42 45 CONECT 42 41 43 CONECT 43 42 34 44 CONECT 44 43 CONECT 45 41 46 CONECT 46 45 CONECT 47 40 CONECT 48 22 CONECT 49 9 CONECT 50 2 51 CONECT 51 50 52 CONECT 52 51 53 108 CONECT 53 52 54 58 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 CONECT 58 53 59 CONECT 59 58 60 107 CONECT 60 59 61 65 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 CONECT 65 60 66 CONECT 66 65 67 106 CONECT 67 66 68 78 CONECT 68 67 69 CONECT 69 68 70 73 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 77 CONECT 73 72 69 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 72 CONECT 78 67 79 CONECT 79 78 80 105 CONECT 80 79 81 88 CONECT 81 80 82 CONECT 82 81 83 87 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 82 CONECT 88 80 89 CONECT 89 88 90 104 CONECT 90 89 91 95 CONECT 91 90 92 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 CONECT 95 90 96 CONECT 96 95 97 103 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 101 CONECT 100 99 CONECT 101 99 102 CONECT 102 101 CONECT 103 96 CONECT 104 89 CONECT 105 79 CONECT 106 66 CONECT 107 59 CONECT 108 52 MASTER 0 0 0 0 0 0 0 0 108 0 226 0 END SMILES for NP0332517 (Brevicidine B)CCC(C)CCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC1=O)[C@@H](C)CC INCHI for NP0332517 (Brevicidine B)InChI=1S/C74H106N18O16/c1-6-41(3)27-28-60(95)84-57(35-59(78)94)70(103)88-54(32-44-18-9-8-10-19-44)68(101)90-55(33-45-36-79-49-22-13-11-20-47(45)49)69(102)87-53(26-17-31-77)67(100)86-51(24-15-29-75)65(98)81-38-61(96)83-52(25-16-30-76)66(99)89-56(34-46-37-80-50-23-14-12-21-48(46)50)71(104)92-64-43(5)108-74(107)58(40-93)85-62(97)39-82-72(105)63(42(4)7-2)91-73(64)106/h8-14,18-23,36-37,41-43,51-58,63-64,79-80,93H,6-7,15-17,24-35,38-40,75-77H2,1-5H3,(H2,78,94)(H,81,98)(H,82,105)(H,83,96)(H,84,95)(H,85,97)(H,86,100)(H,87,102)(H,88,103)(H,89,99)(H,90,101)(H,91,106)(H,92,104)/t41?,42-,43+,51-,52+,53+,54+,55+,56-,57+,58-,63?,64?/m0/s1 3D Structure for NP0332517 (Brevicidine B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C74H106N18O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1503.7720 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1502.80342 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-N-[(1R)-1-{[(1R)-1-{[(1R)-4-amino-1-{[(1S)-4-amino-1-[({[(1R)-4-amino-1-{[(1S)-1-{[(3S,9S,12S,13R)-9-[(2S)-butan-2-yl]-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}butyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]-2-(4-methylhexanamido)butanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-N-[(1R)-1-{[(1R)-1-{[(1R)-4-amino-1-{[(1S)-4-amino-1-[({[(1R)-4-amino-1-{[(1S)-1-{[(3S,9S,12S,13R)-9-[(2S)-butan-2-yl]-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}butyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]-2-(4-methylhexanamido)succinamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC1=O)[C@@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C74H106N18O16/c1-6-41(3)27-28-60(95)84-57(35-59(78)94)70(103)88-54(32-44-18-9-8-10-19-44)68(101)90-55(33-45-36-79-49-22-13-11-20-47(45)49)69(102)87-53(26-17-31-77)67(100)86-51(24-15-29-75)65(98)81-38-61(96)83-52(25-16-30-76)66(99)89-56(34-46-37-80-50-23-14-12-21-48(46)50)71(104)92-64-43(5)108-74(107)58(40-93)85-62(97)39-82-72(105)63(42(4)7-2)91-73(64)106/h8-14,18-23,36-37,41-43,51-58,63-64,79-80,93H,6-7,15-17,24-35,38-40,75-77H2,1-5H3,(H2,78,94)(H,81,98)(H,82,105)(H,83,96)(H,84,95)(H,85,97)(H,86,100)(H,87,102)(H,88,103)(H,89,99)(H,90,101)(H,91,106)(H,92,104)/t41?,42-,43+,51-,52+,53+,54+,55+,56-,57+,58-,63?,64?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AIBWBLZSMXDYHS-HOFMNPNYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
