Showing NP-Card for Iturin A6 (NP0332385)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-01-19 08:11:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-05-02 10:52:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0332385 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Iturin A6 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0332385 (Iturin A6)
Mrv2104 01192408122D
76 78 0 0 1 0 999 V2000
1.5554 -0.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8103 0.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2583 1.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5133 2.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3202 2.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5752 3.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3821 3.2370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6677 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 4.4745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9532 4.8870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2387 4.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5243 4.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1902 4.4745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5243 5.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9532 5.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2387 6.1245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2387 6.9495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0002 7.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2552 8.2190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0802 8.2190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3351 7.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0966 6.9495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0966 6.1245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8111 6.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8111 7.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0966 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5255 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8111 5.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5255 6.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6828 6.9293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3351 9.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 9.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0002 9.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4645 6.7524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5155 7.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1899 6.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9131 7.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6185 6.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9311 8.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 6.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9532 3.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3821 2.4120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0966 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0966 1.1745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8111 0.7620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5255 1.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5255 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2400 2.4120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2400 3.2370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5255 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5255 4.4745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8111 4.8870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2400 4.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9545 4.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8111 3.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9545 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6690 2.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3834 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0979 2.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8124 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5268 2.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2413 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9558 2.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6703 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3847 2.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0992 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8137 2.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0992 1.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2400 0.7620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3821 0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3821 -0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0966 -0.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 -0.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8111 2.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8723 1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6173 0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
7 6 1 1 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
10 9 1 0 0 0 0
10 11 1 6 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
10 15 1 0 0 0 0
15 16 1 0 0 0 0
17 16 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
20 19 1 1 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
23 22 1 6 0 0 0
23 24 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
23 28 1 0 0 0 0
28 29 2 0 0 0 0
21 30 2 0 0 0 0
20 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
19 33 1 0 0 0 0
18 34 2 0 0 0 0
17 35 1 1 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
15 40 2 0 0 0 0
8 41 2 0 0 0 0
7 42 1 6 0 0 0
42 43 1 0 0 0 0
44 43 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
48 47 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
51 50 1 0 0 0 0
51 52 1 0 0 0 0
28 52 1 0 0 0 0
51 53 1 1 0 0 0
53 54 1 0 0 0 0
50 55 2 0 0 0 0
48 56 1 6 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 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
66 68 1 0 0 0 0
46 69 2 0 0 0 0
44 70 1 1 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 2 0 0 0 0
43 74 2 0 0 0 0
5 75 1 0 0 0 0
75 76 2 0 0 0 0
2 76 1 0 0 0 0
M END
3D SDF for NP0332385 (Iturin A6)
Mrv2104 01192408122D
76 78 0 0 1 0 999 V2000
1.5554 -0.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8103 0.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2583 1.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5133 2.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3202 2.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5752 3.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3821 3.2370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6677 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 4.4745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9532 4.8870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2387 4.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5243 4.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1902 4.4745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5243 5.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9532 5.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2387 6.1245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2387 6.9495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0002 7.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2552 8.2190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0802 8.2190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3351 7.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0966 6.9495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0966 6.1245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8111 6.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8111 7.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0966 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5255 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8111 5.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5255 6.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6828 6.9293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3351 9.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 9.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0002 9.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4645 6.7524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5155 7.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1899 6.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9131 7.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6185 6.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9311 8.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 6.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9532 3.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3821 2.4120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0966 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0966 1.1745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8111 0.7620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5255 1.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5255 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2400 2.4120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2400 3.2370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5255 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5255 4.4745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8111 4.8870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2400 4.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9545 4.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8111 3.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9545 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6690 2.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3834 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0979 2.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8124 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5268 2.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2413 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9558 2.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6703 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3847 2.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0992 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8137 2.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0992 1.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2400 0.7620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3821 0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3821 -0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0966 -0.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 -0.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8111 2.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8723 1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6173 0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
7 6 1 1 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
10 9 1 0 0 0 0
10 11 1 6 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
10 15 1 0 0 0 0
15 16 1 0 0 0 0
17 16 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
20 19 1 1 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
23 22 1 6 0 0 0
23 24 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
23 28 1 0 0 0 0
28 29 2 0 0 0 0
21 30 2 0 0 0 0
20 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
19 33 1 0 0 0 0
18 34 2 0 0 0 0
17 35 1 1 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
15 40 2 0 0 0 0
8 41 2 0 0 0 0
7 42 1 6 0 0 0
42 43 1 0 0 0 0
44 43 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
48 47 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
51 50 1 0 0 0 0
51 52 1 0 0 0 0
28 52 1 0 0 0 0
51 53 1 1 0 0 0
53 54 1 0 0 0 0
50 55 2 0 0 0 0
48 56 1 6 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 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
66 68 1 0 0 0 0
46 69 2 0 0 0 0
44 70 1 1 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 2 0 0 0 0
43 74 2 0 0 0 0
5 75 1 0 0 0 0
75 76 2 0 0 0 0
2 76 1 0 0 0 0
M END
> <DATABASE_ID>
NP0332385
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)CCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1
> <INCHI_IDENTIFIER>
InChI=1S/C50H78N12O14/c1-28(2)12-9-7-5-3-4-6-8-10-13-30-23-43(69)56-34(24-40(52)66)45(71)58-33(22-29-15-17-31(64)18-16-29)44(70)59-35(25-41(53)67)46(72)57-32(19-20-39(51)65)50(76)62-21-11-14-38(62)49(75)60-36(26-42(54)68)47(73)61-37(27-63)48(74)55-30/h15-18,28,30,32-38,63-64H,3-14,19-27H2,1-2H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H,55,74)(H,56,69)(H,57,72)(H,58,71)(H,59,70)(H,60,75)(H,61,73)/t30-,32+,33?,34+,35-,36?,37+,38+/m1/s1
> <INCHI_KEY>
KKIVMGDDVLIFLL-GICUTXCZSA-N
> <FORMULA>
C50H78N12O14
> <MOLECULAR_WEIGHT>
1071.244
> <EXACT_MASS>
1070.57604524
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
154
> <JCHEM_AVERAGE_POLARIZABILITY>
111.18312555501342
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3R,6S,9R,13S,16R,19R,22S,27aS)-3,13,19-tris(carbamoylmethyl)-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(11-methyldodecyl)-1,4,7,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide
> <JCHEM_LOGP>
-3.8799405513333336
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.343497966436558
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.496528825789037
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8443920553902426
> <JCHEM_POLAR_SURFACE_AREA>
436.8299999999998
> <JCHEM_REFRACTIVITY>
270.10420000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6S,9R,13S,16R,19R,22S,27aS)-3,13,19-tris(carbamoylmethyl)-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(11-methyldodecyl)-1,4,7,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0332385 (Iturin A6)HEADER PROTEIN 19-JAN-24 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JAN-24 0 HETATM 1 O UNK 0 2.903 -0.136 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 3.379 1.328 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.349 2.473 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.825 3.937 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 4.331 4.258 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 4.807 5.722 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.313 6.042 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.980 6.812 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 4.980 8.352 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 3.646 9.122 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.312 8.352 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.979 9.122 0.000 0.00 0.00 C+0 HETATM 13 N UNK 0 -0.355 8.352 0.000 0.00 0.00 N+0 HETATM 14 O UNK 0 0.979 10.662 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 3.646 10.662 0.000 0.00 0.00 C+0 HETATM 16 N UNK 0 2.312 11.432 0.000 0.00 0.00 N+0 HETATM 17 C UNK 0 2.312 12.972 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 3.734 13.878 0.000 0.00 0.00 C+0 HETATM 19 N UNK 0 4.210 15.342 0.000 0.00 0.00 N+0 HETATM 20 C UNK 0 5.750 15.342 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.225 13.878 0.000 0.00 0.00 C+0 HETATM 22 N UNK 0 7.647 12.972 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 7.647 11.432 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 8.981 12.202 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 8.981 13.742 0.000 0.00 0.00 C+0 HETATM 26 N UNK 0 7.647 14.512 0.000 0.00 0.00 N+0 HETATM 27 O UNK 0 10.314 14.512 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 8.981 10.662 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 10.314 11.432 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 5.008 12.935 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 6.226 16.807 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 4.980 17.712 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 3.734 16.807 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 4.600 12.605 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 0.962 13.713 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.354 12.914 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.705 13.655 0.000 0.00 0.00 C+0 HETATM 38 N UNK 0 -3.021 12.857 0.000 0.00 0.00 N+0 HETATM 39 O UNK 0 -1.738 15.195 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 4.980 11.432 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 3.646 6.042 0.000 0.00 0.00 O+0 HETATM 42 N UNK 0 6.313 4.502 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 7.647 3.732 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 7.647 2.192 0.000 0.00 0.00 C+0 HETATM 45 N UNK 0 8.981 1.422 0.000 0.00 0.00 N+0 HETATM 46 C UNK 0 10.314 2.192 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 10.314 3.732 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 11.648 4.502 0.000 0.00 0.00 C+0 HETATM 49 N UNK 0 11.648 6.042 0.000 0.00 0.00 N+0 HETATM 50 C UNK 0 10.314 6.812 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 10.314 8.352 0.000 0.00 0.00 C+0 HETATM 52 N UNK 0 8.981 9.122 0.000 0.00 0.00 N+0 HETATM 53 C UNK 0 11.648 9.122 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 12.982 8.352 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 8.981 6.042 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 12.982 3.732 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 14.315 4.502 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 15.649 3.732 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 16.983 4.502 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 18.316 3.732 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 19.650 4.502 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 20.984 3.732 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 22.317 4.502 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 23.651 3.732 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 24.985 4.502 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 26.319 3.732 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 27.652 4.502 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 26.319 2.192 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 11.648 1.422 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 6.313 1.422 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 6.313 -0.118 0.000 0.00 0.00 C+0 HETATM 72 N UNK 0 7.647 -0.888 0.000 0.00 0.00 N+0 HETATM 73 O UNK 0 4.980 -0.888 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 8.981 4.502 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 5.362 3.113 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 4.886 1.649 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 76 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 75 CONECT 6 5 7 CONECT 7 6 8 42 CONECT 8 7 9 41 CONECT 9 8 10 CONECT 10 9 11 15 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 CONECT 15 10 16 40 CONECT 16 15 17 CONECT 17 16 18 35 CONECT 18 17 19 34 CONECT 19 18 20 33 CONECT 20 19 21 31 CONECT 21 20 22 30 CONECT 22 21 23 CONECT 23 22 24 28 CONECT 24 23 25 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 CONECT 28 23 29 52 CONECT 29 28 CONECT 30 21 CONECT 31 20 32 CONECT 32 31 33 CONECT 33 32 19 CONECT 34 18 CONECT 35 17 36 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 CONECT 40 15 CONECT 41 8 CONECT 42 7 43 CONECT 43 42 44 74 CONECT 44 43 45 70 CONECT 45 44 46 CONECT 46 45 47 69 CONECT 47 46 48 CONECT 48 47 49 56 CONECT 49 48 50 CONECT 50 49 51 55 CONECT 51 50 52 53 CONECT 52 51 28 CONECT 53 51 54 CONECT 54 53 CONECT 55 50 CONECT 56 48 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 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 68 CONECT 67 66 CONECT 68 66 CONECT 69 46 CONECT 70 44 71 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 CONECT 74 43 CONECT 75 5 76 CONECT 76 75 2 MASTER 0 0 0 0 0 0 0 0 76 0 156 0 END SMILES for NP0332385 (Iturin A6)CC(C)CCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1 INCHI for NP0332385 (Iturin A6)InChI=1S/C50H78N12O14/c1-28(2)12-9-7-5-3-4-6-8-10-13-30-23-43(69)56-34(24-40(52)66)45(71)58-33(22-29-15-17-31(64)18-16-29)44(70)59-35(25-41(53)67)46(72)57-32(19-20-39(51)65)50(76)62-21-11-14-38(62)49(75)60-36(26-42(54)68)47(73)61-37(27-63)48(74)55-30/h15-18,28,30,32-38,63-64H,3-14,19-27H2,1-2H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H,55,74)(H,56,69)(H,57,72)(H,58,71)(H,59,70)(H,60,75)(H,61,73)/t30-,32+,33?,34+,35-,36?,37+,38+/m1/s1 3D Structure for NP0332385 (Iturin A6) | 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| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C50H78N12O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1071.2440 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1070.57605 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3R,6S,9R,13S,16R,19R,22S,27aS)-3,13,19-tris(carbamoylmethyl)-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(11-methyldodecyl)-1,4,7,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3R,6S,9R,13S,16R,19R,22S,27aS)-3,13,19-tris(carbamoylmethyl)-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(11-methyldodecyl)-1,4,7,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H78N12O14/c1-28(2)12-9-7-5-3-4-6-8-10-13-30-23-43(69)56-34(24-40(52)66)45(71)58-33(22-29-15-17-31(64)18-16-29)44(70)59-35(25-41(53)67)46(72)57-32(19-20-39(51)65)50(76)62-21-11-14-38(62)49(75)60-36(26-42(54)68)47(73)61-37(27-63)48(74)55-30/h15-18,28,30,32-38,63-64H,3-14,19-27H2,1-2H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H,55,74)(H,56,69)(H,57,72)(H,58,71)(H,59,70)(H,60,75)(H,61,73)/t30-,32+,33?,34+,35-,36?,37+,38+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KKIVMGDDVLIFLL-GICUTXCZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
