Showing NP-Card for Ornithokinin (NP0338539)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 15:56:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 15:56:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0338539 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ornithokinin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0338539 (Ornithokinin)
Mrv2104 05262318292D
74 77 0 0 0 0 999 V2000
0.0587 1.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0214 2.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4327 6.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1825 11.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6423 11.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6087 10.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1331 5.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2993 5.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3632 10.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1562 4.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4398 9.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0409 10.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2101 9.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4564 6.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7592 4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7608 10.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4339 4.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6178 9.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0627 5.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1094 5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0855 10.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0003 5.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6268 8.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3288 3.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0133 9.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4888 7.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2113 2.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0341 7.0594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6147 9.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5268 7.1748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9491 4.8996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0587 3.8083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5871 8.5359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1109 9.3220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8316 4.8996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2968 9.0088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6639 7.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2092 7.0754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5988 4.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9858 7.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7123 8.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0214 4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8501 7.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4933 8.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7830 6.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6790 5.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6690 3.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4596 5.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2738 7.5248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3457 3.2930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9220 3.4148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9997 6.3028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7297 4.8996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7394 4.5869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6495 5.8351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 8.5837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2377 8.5519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4090 4.2760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7514 3.9642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8106 7.7977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9295 9.4240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1816 5.6467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9205 8.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4603 7.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2653 7.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3288 5.2115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5595 7.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1385 7.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4814 5.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1030 7.2966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2536 8.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 6.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8689 5.8351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2191 6.3028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
6 4 1 0 0 0 0
12 5 1 0 0 0 0
13 6 2 0 0 0 0
14 7 1 0 0 0 0
15 8 1 0 0 0 0
16 9 1 0 0 0 0
17 10 1 0 0 0 0
18 11 1 0 0 0 0
19 7 1 0 0 0 0
20 8 1 0 0 0 0
21 9 1 0 0 0 0
22 10 1 0 0 0 0
23 11 1 0 0 0 0
27 1 1 0 0 0 0
27 2 1 0 0 0 0
27 24 1 0 0 0 0
28 3 1 0 0 0 0
29 12 2 0 0 0 0
29 13 1 0 0 0 0
29 25 1 0 0 0 0
30 14 1 0 0 0 0
31 15 1 0 0 0 0
32 24 1 0 0 0 0
33 25 1 0 0 0 0
34 16 1 0 0 0 0
35 17 1 0 0 0 0
36 18 1 0 0 0 0
37 26 1 0 0 0 0
38 28 1 0 0 0 0
39 32 1 0 0 0 0
40 33 1 0 0 0 0
34 41 1 6 0 0 0
35 42 1 6 0 0 0
43 30 1 0 0 0 0
36 44 1 6 0 0 0
45 38 1 0 0 0 0
46 31 1 0 0 0 0
30 49 1 1 0 0 0
50 47 2 0 0 0 0
51 47 1 0 0 0 0
52 48 2 0 0 0 0
53 48 1 0 0 0 0
54 19 1 0 0 0 0
54 47 1 0 0 0 0
55 20 1 0 0 0 0
55 48 1 0 0 0 0
56 26 1 0 0 0 0
56 41 2 0 0 0 0
33 57 1 6 0 0 0
57 37 2 0 0 0 0
31 58 1 6 0 0 0
58 39 2 0 0 0 0
32 59 1 6 0 0 0
59 42 2 0 0 0 0
38 60 1 6 0 0 0
60 40 2 0 0 0 0
61 21 1 0 0 0 0
61 34 1 0 0 0 0
61 44 1 0 0 0 0
62 22 1 0 0 0 0
62 35 1 0 0 0 0
62 45 1 0 0 0 0
63 23 1 0 0 0 0
63 36 1 0 0 0 0
63 43 1 0 0 0 0
28 64 1 1 0 0 0
37 65 1 0 0 0 0
39 66 1 0 0 0 0
40 67 1 0 0 0 0
68 41 1 0 0 0 0
42 69 1 0 0 0 0
70 43 2 0 0 0 0
71 44 2 0 0 0 0
72 45 2 0 0 0 0
73 46 2 0 0 0 0
74 46 1 0 0 0 0
M END
3D SDF for NP0338539 (Ornithokinin)
Mrv2104 05262318292D
74 77 0 0 0 0 999 V2000
0.0587 1.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0214 2.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4327 6.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1825 11.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6423 11.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6087 10.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1331 5.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2993 5.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3632 10.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1562 4.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4398 9.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0409 10.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2101 9.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4564 6.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7592 4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7608 10.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4339 4.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6178 9.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0627 5.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1094 5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0855 10.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0003 5.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6268 8.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3288 3.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0133 9.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4888 7.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2113 2.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0341 7.0594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6147 9.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5268 7.1748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9491 4.8996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0587 3.8083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5871 8.5359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1109 9.3220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8316 4.8996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2968 9.0088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6639 7.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2092 7.0754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5988 4.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9858 7.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7123 8.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0214 4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8501 7.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4933 8.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7830 6.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6790 5.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6690 3.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4596 5.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2738 7.5248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3457 3.2930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9220 3.4148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9997 6.3028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7297 4.8996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7394 4.5869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6495 5.8351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 8.5837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2377 8.5519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4090 4.2760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7514 3.9642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8106 7.7977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9295 9.4240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1816 5.6467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9205 8.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4603 7.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2653 7.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3288 5.2115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5595 7.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1385 7.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4814 5.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1030 7.2966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2536 8.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 6.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8689 5.8351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2191 6.3028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
6 4 1 0 0 0 0
12 5 1 0 0 0 0
13 6 2 0 0 0 0
14 7 1 0 0 0 0
15 8 1 0 0 0 0
16 9 1 0 0 0 0
17 10 1 0 0 0 0
18 11 1 0 0 0 0
19 7 1 0 0 0 0
20 8 1 0 0 0 0
21 9 1 0 0 0 0
22 10 1 0 0 0 0
23 11 1 0 0 0 0
27 1 1 0 0 0 0
27 2 1 0 0 0 0
27 24 1 0 0 0 0
28 3 1 0 0 0 0
29 12 2 0 0 0 0
29 13 1 0 0 0 0
29 25 1 0 0 0 0
30 14 1 0 0 0 0
31 15 1 0 0 0 0
32 24 1 0 0 0 0
33 25 1 0 0 0 0
34 16 1 0 0 0 0
35 17 1 0 0 0 0
36 18 1 0 0 0 0
37 26 1 0 0 0 0
38 28 1 0 0 0 0
39 32 1 0 0 0 0
40 33 1 0 0 0 0
34 41 1 6 0 0 0
35 42 1 6 0 0 0
43 30 1 0 0 0 0
36 44 1 6 0 0 0
45 38 1 0 0 0 0
46 31 1 0 0 0 0
30 49 1 1 0 0 0
50 47 2 0 0 0 0
51 47 1 0 0 0 0
52 48 2 0 0 0 0
53 48 1 0 0 0 0
54 19 1 0 0 0 0
54 47 1 0 0 0 0
55 20 1 0 0 0 0
55 48 1 0 0 0 0
56 26 1 0 0 0 0
56 41 2 0 0 0 0
33 57 1 6 0 0 0
57 37 2 0 0 0 0
31 58 1 6 0 0 0
58 39 2 0 0 0 0
32 59 1 6 0 0 0
59 42 2 0 0 0 0
38 60 1 6 0 0 0
60 40 2 0 0 0 0
61 21 1 0 0 0 0
61 34 1 0 0 0 0
61 44 1 0 0 0 0
62 22 1 0 0 0 0
62 35 1 0 0 0 0
62 45 1 0 0 0 0
63 23 1 0 0 0 0
63 36 1 0 0 0 0
63 43 1 0 0 0 0
28 64 1 1 0 0 0
37 65 1 0 0 0 0
39 66 1 0 0 0 0
40 67 1 0 0 0 0
68 41 1 0 0 0 0
42 69 1 0 0 0 0
70 43 2 0 0 0 0
71 44 2 0 0 0 0
72 45 2 0 0 0 0
73 46 2 0 0 0 0
74 46 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338539
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)C[C@H](\N=C(/O)[C@@H]1CCCN1C(=O)[C@@H](\N=C(/O)[C@H](CC1=CC=CC=C1)\N=C(/O)C\N=C(/O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)C(\O)=N\[C@@H](CCCNC(N)=N)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1/C48H77N15O11/c1-27(2)24-32(39(66)58-31(46(73)74)15-8-20-55-48(52)53)59-42(69)35-17-10-22-62(35)45(72)38(28(3)64)60-40(67)33(25-29-12-5-4-6-13-29)57-37(65)26-56-41(68)34-16-9-21-61(34)44(71)36-18-11-23-63(36)43(70)30(49)14-7-19-54-47(50)51/h4-6,12-13,27-28,30-36,38,64H,7-11,14-26,49H2,1-3H3,(H,56,68)(H,57,65)(H,58,66)(H,59,69)(H,60,67)(H,73,74)(H4,50,51,54)(H4,52,53,55)/t28-,30+,31+,32+,33+,34+,35+,36+,38+/s2
> <INCHI_KEY>
ASWVOLDXJJGVLP-GGHMTUKSNA-N
> <FORMULA>
C48H77N15O11
> <MOLECULAR_WEIGHT>
1040.238
> <EXACT_MASS>
1039.592698359
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
151
> <JCHEM_AVERAGE_POLARIZABILITY>
111.73288356749784
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(Z)-[(2S)-2-[(E)-{[(2S)-1-[(2S,3R)-2-[(Z)-[(2S)-2-[(Z)-{2-[(Z)-{[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxyethylidene}amino]-1-hydroxy-3-phenylpropylidene]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamidopentanoic acid
> <JCHEM_LOGP>
-3.8777617554865165
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
3.5325008117833203
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.066595413525889
> <JCHEM_PKA_STRONGEST_BASIC>
12.351371606744411
> <JCHEM_POLAR_SURFACE_AREA>
431.23000000000013
> <JCHEM_REFRACTIVITY>
291.1651
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(Z)-[(2S)-2-[(E)-{[(2S)-1-[(2S,3R)-2-[(Z)-[(2S)-2-[(Z)-{2-[(Z)-{[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxyethylidene}amino]-1-hydroxy-3-phenylpropylidene]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamidopentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0338539 (Ornithokinin)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 0.110 3.034 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.907 4.781 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.408 11.829 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.341 21.297 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.199 21.267 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.136 19.979 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 13.315 10.977 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 6.159 10.019 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 6.278 19.848 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.892 8.838 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 12.021 18.104 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.943 19.919 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.392 18.630 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 12.052 11.859 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.151 8.855 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.153 18.795 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.543 8.094 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 10.487 18.235 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 13.184 9.443 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 7.671 9.728 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 7.626 19.104 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.601 10.350 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 12.370 16.604 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.614 5.654 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.891 17.252 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 2.779 14.675 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.394 4.490 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.664 13.178 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.147 18.601 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 12.183 13.393 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 3.638 9.146 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 0.110 7.109 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.096 15.934 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 5.807 17.401 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.419 9.146 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 9.887 16.816 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 1.239 14.645 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.124 13.207 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 1.118 8.273 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.840 14.585 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 5.063 16.053 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.907 8.855 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 10.920 14.274 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 8.387 16.467 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.328 11.889 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 3.134 10.601 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 14.315 7.028 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 10.191 10.601 0.000 0.00 0.00 C+0 HETATM 49 N UNK 0 13.578 14.046 0.000 0.00 0.00 N+0 HETATM 50 N UNK 0 15.579 6.147 0.000 0.00 0.00 N+0 HETATM 51 N UNK 0 12.921 6.374 0.000 0.00 0.00 N+0 HETATM 52 N UNK 0 11.199 11.765 0.000 0.00 0.00 N+0 HETATM 53 N UNK 0 10.695 9.146 0.000 0.00 0.00 N+0 HETATM 54 N UNK 0 14.447 8.562 0.000 0.00 0.00 N+0 HETATM 55 N UNK 0 8.679 10.892 0.000 0.00 0.00 N+0 HETATM 56 N UNK 0 3.523 16.023 0.000 0.00 0.00 N+0 HETATM 57 N UNK 0 0.444 15.964 0.000 0.00 0.00 N+0 HETATM 58 N UNK 0 2.630 7.982 0.000 0.00 0.00 N+0 HETATM 59 N UNK 0 -1.403 7.400 0.000 0.00 0.00 N+0 HETATM 60 N UNK 0 -3.380 14.556 0.000 0.00 0.00 N+0 HETATM 61 N UNK 0 7.335 17.591 0.000 0.00 0.00 N+0 HETATM 62 N UNK 0 -4.072 10.541 0.000 0.00 0.00 N+0 HETATM 63 N UNK 0 11.052 15.808 0.000 0.00 0.00 N+0 HETATM 64 O UNK 0 -6.459 14.496 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 0.495 13.297 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 0.614 9.728 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -1.044 13.267 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 5.859 14.734 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -0.899 10.019 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 9.526 13.620 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 7.940 14.994 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -1.789 11.918 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 1.622 10.892 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 4.142 11.765 0.000 0.00 0.00 O+0 CONECT 1 27 CONECT 2 27 CONECT 3 28 CONECT 4 5 6 CONECT 5 4 12 CONECT 6 4 13 CONECT 7 14 19 CONECT 8 15 20 CONECT 9 16 21 CONECT 10 17 22 CONECT 11 18 23 CONECT 12 5 29 CONECT 13 6 29 CONECT 14 7 30 CONECT 15 8 31 CONECT 16 9 34 CONECT 17 10 35 CONECT 18 11 36 CONECT 19 7 54 CONECT 20 8 55 CONECT 21 9 61 CONECT 22 10 62 CONECT 23 11 63 CONECT 24 27 32 CONECT 25 29 33 CONECT 26 37 56 CONECT 27 1 2 24 CONECT 28 3 38 64 CONECT 29 12 13 25 CONECT 30 14 43 49 CONECT 31 15 46 58 CONECT 32 24 39 59 CONECT 33 25 40 57 CONECT 34 16 41 61 CONECT 35 17 42 62 CONECT 36 18 44 63 CONECT 37 26 57 65 CONECT 38 28 45 60 CONECT 39 32 58 66 CONECT 40 33 60 67 CONECT 41 34 56 68 CONECT 42 35 59 69 CONECT 43 30 63 70 CONECT 44 36 61 71 CONECT 45 38 62 72 CONECT 46 31 73 74 CONECT 47 50 51 54 CONECT 48 52 53 55 CONECT 49 30 CONECT 50 47 CONECT 51 47 CONECT 52 48 CONECT 53 48 CONECT 54 19 47 CONECT 55 20 48 CONECT 56 26 41 CONECT 57 33 37 CONECT 58 31 39 CONECT 59 32 42 CONECT 60 38 40 CONECT 61 21 34 44 CONECT 62 22 35 45 CONECT 63 23 36 43 CONECT 64 28 CONECT 65 37 CONECT 66 39 CONECT 67 40 CONECT 68 41 CONECT 69 42 CONECT 70 43 CONECT 71 44 CONECT 72 45 CONECT 73 46 CONECT 74 46 MASTER 0 0 0 0 0 0 0 0 74 0 154 0 END SMILES for NP0338539 (Ornithokinin)CC(C)C[C@H](\N=C(/O)[C@@H]1CCCN1C(=O)[C@@H](\N=C(/O)[C@H](CC1=CC=CC=C1)\N=C(/O)C\N=C(/O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)C(\O)=N\[C@@H](CCCNC(N)=N)C(O)=O INCHI for NP0338539 (Ornithokinin)InChI=1/C48H77N15O11/c1-27(2)24-32(39(66)58-31(46(73)74)15-8-20-55-48(52)53)59-42(69)35-17-10-22-62(35)45(72)38(28(3)64)60-40(67)33(25-29-12-5-4-6-13-29)57-37(65)26-56-41(68)34-16-9-21-61(34)44(71)36-18-11-23-63(36)43(70)30(49)14-7-19-54-47(50)51/h4-6,12-13,27-28,30-36,38,64H,7-11,14-26,49H2,1-3H3,(H,56,68)(H,57,65)(H,58,66)(H,59,69)(H,60,67)(H,73,74)(H4,50,51,54)(H4,52,53,55)/t28-,30+,31+,32+,33+,34+,35+,36+,38+/s2 3D Structure for NP0338539 (Ornithokinin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H77N15O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1040.2380 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1039.59270 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(Z)-[(2S)-2-[(E)-{[(2S)-1-[(2S,3R)-2-[(Z)-[(2S)-2-[(Z)-{2-[(Z)-{[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxyethylidene}amino]-1-hydroxy-3-phenylpropylidene]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamidopentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(Z)-[(2S)-2-[(E)-{[(2S)-1-[(2S,3R)-2-[(Z)-[(2S)-2-[(Z)-{2-[(Z)-{[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxyethylidene}amino]-1-hydroxy-3-phenylpropylidene]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamidopentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@H](\N=C(/O)[C@@H]1CCCN1C(=O)[C@@H](\N=C(/O)[C@H](CC1=CC=CC=C1)\N=C(/O)C\N=C(/O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)C(\O)=N\[C@@H](CCCNC(N)=N)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C48H77N15O11/c1-27(2)24-32(39(66)58-31(46(73)74)15-8-20-55-48(52)53)59-42(69)35-17-10-22-62(35)45(72)38(28(3)64)60-40(67)33(25-29-12-5-4-6-13-29)57-37(65)26-56-41(68)34-16-9-21-61(34)44(71)36-18-11-23-63(36)43(70)30(49)14-7-19-54-47(50)51/h4-6,12-13,27-28,30-36,38,64H,7-11,14-26,49H2,1-3H3,(H,56,68)(H,57,65)(H,58,66)(H,59,69)(H,60,67)(H,73,74)(H4,50,51,54)(H4,52,53,55)/t28-,30+,31+,32+,33+,34+,35+,36+,38+/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ASWVOLDXJJGVLP-GGHMTUKSNA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
