Showing NP-Card for Glenthenamine D (NP0331124)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-11-15 23:07:07 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-03 04:21:35 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0331124 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/2537 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Glenthenamine D | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Glenthenamine D was first documented in 2022 (PMID: 35073486). | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0331124 (Glenthenamine D)
Mrv1652311162218542D
96 96 0 0 1 0 999 V2000
-12.2361 6.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7444 5.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0722 4.9380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.8917 4.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3835 5.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2030 5.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0557 6.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5805 4.2756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.7609 4.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2692 3.7078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5970 2.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4165 2.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7444 2.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9083 3.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4496 3.8024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9579 3.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1383 3.2346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8105 3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9910 4.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6631 4.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1549 5.5058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8436 4.9380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6466 2.5721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8270 2.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3353 2.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9977 1.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6729 2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8436 1.3419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0240 1.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5323 0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1947 0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8699 1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0406 0.1117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2210 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7293 -0.4561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0571 -1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8766 -1.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2045 -2.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0240 -2.1596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7127 -2.7274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9097 -0.3615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4180 -1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5984 -0.9293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1067 -1.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4345 -2.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0572 -3.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8768 -2.9166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2706 -3.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2706 -0.1722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5489 -0.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8768 0.6795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6338 0.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1197 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0251 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2046 1.4365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0241 1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3520 2.2882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1715 2.3829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4993 3.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6633 1.7204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3354 0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4828 1.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9745 1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7941 1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2858 0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8602 2.9507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1881 3.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6963 4.3702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8714 4.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6084 5.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2708 5.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9432 5.1574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7252 5.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8884 6.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6971 6.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0798 6.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0517 7.0377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8337 7.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9969 8.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7789 8.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9421 9.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7241 9.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8874 10.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6693 10.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8326 11.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4524 6.7550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3439 4.8746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0076 3.8024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5159 0.8687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0407 -0.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7458 -1.7810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8932 0.9634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6962 2.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4992 3.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2857 2.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4331 5.1273 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
5 6 1 0 0 0 0
5 7 1 0 0 0 0
3 8 1 1 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
10 15 1 1 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
17 23 1 6 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
35 41 1 1 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 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
46 48 2 0 0 0 0
43 49 1 1 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 6 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
51 55 1 1 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 1 0 0 0
58 60 1 0 0 0 0
60 61 1 1 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
57 66 1 1 0 0 0
66 67 1 0 0 0 0
68 67 1 6 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
68 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
74 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
78 86 2 0 0 0 0
73 87 2 0 0 0 0
67 88 2 0 0 0 0
56 89 2 0 0 0 0
50 90 2 0 0 0 0
42 91 2 0 0 0 0
34 92 2 0 0 0 0
29 93 2 0 0 0 0
24 94 2 0 0 0 0
16 95 2 0 0 0 0
9 96 2 0 0 0 0
M END
3D SDF for NP0331124 (Glenthenamine D)
Mrv1652311162218542D
96 96 0 0 1 0 999 V2000
-12.2361 6.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7444 5.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0722 4.9380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.8917 4.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3835 5.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2030 5.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0557 6.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5805 4.2756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.7609 4.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2692 3.7078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5970 2.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4165 2.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7444 2.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9083 3.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4496 3.8024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9579 3.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1383 3.2346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8105 3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9910 4.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6631 4.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1549 5.5058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8436 4.9380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6466 2.5721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8270 2.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3353 2.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9977 1.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6729 2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8436 1.3419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0240 1.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5323 0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1947 0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8699 1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0406 0.1117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2210 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7293 -0.4561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0571 -1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8766 -1.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2045 -2.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0240 -2.1596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7127 -2.7274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9097 -0.3615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4180 -1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5984 -0.9293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1067 -1.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4345 -2.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0572 -3.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8768 -2.9166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2706 -3.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2706 -0.1722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5489 -0.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8768 0.6795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6338 0.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1197 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0251 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2046 1.4365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0241 1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3520 2.2882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1715 2.3829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4993 3.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6633 1.7204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3354 0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4828 1.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9745 1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7941 1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2858 0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8602 2.9507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1881 3.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6963 4.3702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8714 4.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6084 5.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2708 5.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9432 5.1574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7252 5.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8884 6.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6971 6.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0798 6.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0517 7.0377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8337 7.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9969 8.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7789 8.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9421 9.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7241 9.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8874 10.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6693 10.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8326 11.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4524 6.7550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3439 4.8746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0076 3.8024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5159 0.8687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0407 -0.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7458 -1.7810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8932 0.9634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6962 2.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4992 3.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2857 2.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4331 5.1273 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
5 6 1 0 0 0 0
5 7 1 0 0 0 0
3 8 1 1 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
10 15 1 1 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
17 23 1 6 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
35 41 1 1 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 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
46 48 2 0 0 0 0
43 49 1 1 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 6 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
51 55 1 1 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 1 0 0 0
58 60 1 0 0 0 0
60 61 1 1 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
57 66 1 1 0 0 0
66 67 1 0 0 0 0
68 67 1 6 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
68 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
74 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
78 86 2 0 0 0 0
73 87 2 0 0 0 0
67 88 2 0 0 0 0
56 89 2 0 0 0 0
50 90 2 0 0 0 0
42 91 2 0 0 0 0
34 92 2 0 0 0 0
29 93 2 0 0 0 0
24 94 2 0 0 0 0
16 95 2 0 0 0 0
9 96 2 0 0 0 0
M END
> <DATABASE_ID>
NP0331124
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCC(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](O)[C@H](C)C\C=C\C)C(=O)N[C@](C)(CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)CC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C66H116N14O16/c1-16-19-21-22-23-27-50(85)76-65(13,14)62(96)80-34-24-26-46(80)57(91)75-51(52(86)40(8)25-20-17-2)58(92)78-66(15,18-3)61(95)74-43(29-32-48(68)83)53(87)71-44(30-33-49(69)84)56(90)77-64(11,12)60(94)79-63(9,10)59(93)73-42(28-31-47(67)82)54(88)72-45(36-39(6)7)55(89)70-41(37-81)35-38(4)5/h17,20,38-46,51-52,81,86H,16,18-19,21-37H2,1-15H3,(H2,67,82)(H2,68,83)(H2,69,84)(H,70,89)(H,71,87)(H,72,88)(H,73,93)(H,74,95)(H,75,91)(H,76,85)(H,77,90)(H,78,92)(H,79,94)/b20-17+/t40-,41+,42+,43+,44+,45+,46+,51+,52+,66-/m1/s1
> <INCHI_KEY>
CIGQGNVFUWKKRX-BCHPIGNFSA-N
> <FORMULA>
C66H116N14O16
> <MOLECULAR_WEIGHT>
1361.736
> <EXACT_MASS>
1360.869373711
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
212
> <JCHEM_AVERAGE_POLARIZABILITY>
147.31604507334896
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-{1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}-2-[(2S)-4-carbamoyl-2-[(2R)-2-[(2S,3S,4R,6E)-3-hydroxy-4-methyl-2-{[(2S)-1-(2-methyl-2-octanamidopropanoyl)pyrrolidin-2-yl]formamido}oct-6-enamido]-2-methylbutanamido]butanamido]pentanediamide
> <JCHEM_LOGP>
-0.7388135600000024
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.737467736467039
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.356307632439794
> <JCHEM_POLAR_SURFACE_AREA>
481.0399999999999
> <JCHEM_REFRACTIVITY>
356.8086000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
45
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-{1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}-2-[(2S)-4-carbamoyl-2-[(2R)-2-[(2S,3S,4R,6E)-3-hydroxy-4-methyl-2-{[(2S)-1-(2-methyl-2-octanamidopropanoyl)pyrrolidin-2-yl]formamido}oct-6-enamido]-2-methylbutanamido]butanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0331124 (Glenthenamine D)HEADER PROTEIN 16-NOV-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 16-NOV-22 0 HETATM 1 O UNK 0 -22.841 11.867 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -21.923 10.631 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -22.535 9.218 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -24.065 9.041 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -24.982 10.277 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -26.512 10.101 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -24.371 11.691 0.000 0.00 0.00 C+0 HETATM 8 N UNK 0 -21.617 7.981 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 -20.087 8.158 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -19.169 6.921 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -19.781 5.508 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -21.311 5.331 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -21.923 3.918 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -22.229 6.568 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 -17.639 7.098 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 -16.721 5.861 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -15.192 6.038 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -14.580 7.451 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -13.050 7.628 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -12.438 9.041 0.000 0.00 0.00 C+0 HETATM 21 N UNK 0 -13.356 10.277 0.000 0.00 0.00 N+0 HETATM 22 O UNK 0 -10.908 9.218 0.000 0.00 0.00 O+0 HETATM 23 N UNK 0 -14.274 4.801 0.000 0.00 0.00 N+0 HETATM 24 C UNK 0 -12.744 4.978 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -11.826 3.741 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -13.062 2.824 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -10.589 4.659 0.000 0.00 0.00 C+0 HETATM 28 N UNK 0 -10.908 2.505 0.000 0.00 0.00 N+0 HETATM 29 C UNK 0 -9.378 2.682 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -8.460 1.445 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -9.697 0.527 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.224 2.363 0.000 0.00 0.00 C+0 HETATM 33 N UNK 0 -7.542 0.208 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 -6.013 0.385 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.095 -0.851 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.707 -2.265 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.236 -2.441 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.848 -3.855 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 -9.378 -4.031 0.000 0.00 0.00 N+0 HETATM 40 O UNK 0 -6.930 -5.091 0.000 0.00 0.00 O+0 HETATM 41 N UNK 0 -3.565 -0.675 0.000 0.00 0.00 N+0 HETATM 42 C UNK 0 -2.647 -1.911 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.117 -1.735 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.199 -2.971 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.811 -4.384 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 0.107 -5.621 0.000 0.00 0.00 C+0 HETATM 47 N UNK 0 1.637 -5.444 0.000 0.00 0.00 N+0 HETATM 48 O UNK 0 -0.505 -7.034 0.000 0.00 0.00 O+0 HETATM 49 N UNK 0 -0.505 -0.322 0.000 0.00 0.00 N+0 HETATM 50 C UNK 0 1.025 -0.145 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 1.637 1.268 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 3.050 0.656 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 0.223 1.880 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 0.047 3.410 0.000 0.00 0.00 C+0 HETATM 55 N UNK 0 2.249 2.682 0.000 0.00 0.00 N+0 HETATM 56 C UNK 0 3.778 2.858 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 4.390 4.271 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 5.920 4.448 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 6.532 5.861 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 6.838 3.211 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 6.226 1.798 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 8.368 3.388 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 9.286 2.152 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 10.816 2.328 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 11.734 1.092 0.000 0.00 0.00 C+0 HETATM 66 N UNK 0 3.472 5.508 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 4.084 6.921 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 3.166 8.158 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 1.627 8.142 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 1.136 9.602 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 2.372 10.519 0.000 0.00 0.00 C+0 HETATM 72 N UNK 0 3.627 9.627 0.000 0.00 0.00 N+0 HETATM 73 C UNK 0 5.087 10.118 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 5.392 11.628 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 6.901 11.323 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 3.882 11.932 0.000 0.00 0.00 C+0 HETATM 77 N UNK 0 5.696 13.137 0.000 0.00 0.00 N+0 HETATM 78 C UNK 0 7.156 13.628 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 7.461 15.137 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 8.921 15.628 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 9.225 17.138 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 10.685 17.629 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 10.990 19.138 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 12.449 19.629 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 12.754 21.139 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 8.311 12.609 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 6.242 9.099 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 5.614 7.098 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 4.696 1.622 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 1.943 -1.381 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -3.259 -3.325 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -5.401 1.798 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -8.766 4.095 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -12.132 6.391 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -17.333 4.448 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -19.475 9.571 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 8 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 CONECT 8 3 9 CONECT 9 8 10 96 CONECT 10 9 11 15 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 CONECT 15 10 16 CONECT 16 15 17 95 CONECT 17 16 18 23 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 CONECT 23 17 24 CONECT 24 23 25 94 CONECT 25 24 26 27 28 CONECT 26 25 CONECT 27 25 CONECT 28 25 29 CONECT 29 28 30 93 CONECT 30 29 31 32 33 CONECT 31 30 CONECT 32 30 CONECT 33 30 34 CONECT 34 33 35 92 CONECT 35 34 36 41 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 CONECT 41 35 42 CONECT 42 41 43 91 CONECT 43 42 44 49 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 CONECT 49 43 50 CONECT 50 49 51 90 CONECT 51 50 52 53 55 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 CONECT 55 51 56 CONECT 56 55 57 89 CONECT 57 56 58 66 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 62 CONECT 61 60 CONECT 62 60 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 CONECT 66 57 67 CONECT 67 66 68 88 CONECT 68 67 69 72 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 68 73 CONECT 73 72 74 87 CONECT 74 73 75 76 77 CONECT 75 74 CONECT 76 74 CONECT 77 74 78 CONECT 78 77 79 86 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 CONECT 86 78 CONECT 87 73 CONECT 88 67 CONECT 89 56 CONECT 90 50 CONECT 91 42 CONECT 92 34 CONECT 93 29 CONECT 94 24 CONECT 95 16 CONECT 96 9 MASTER 0 0 0 0 0 0 0 0 96 0 192 0 END SMILES for NP0331124 (Glenthenamine D)CCCCCCCC(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](O)[C@H](C)C\C=C\C)C(=O)N[C@](C)(CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)CC(C)C INCHI for NP0331124 (Glenthenamine D)InChI=1S/C66H116N14O16/c1-16-19-21-22-23-27-50(85)76-65(13,14)62(96)80-34-24-26-46(80)57(91)75-51(52(86)40(8)25-20-17-2)58(92)78-66(15,18-3)61(95)74-43(29-32-48(68)83)53(87)71-44(30-33-49(69)84)56(90)77-64(11,12)60(94)79-63(9,10)59(93)73-42(28-31-47(67)82)54(88)72-45(36-39(6)7)55(89)70-41(37-81)35-38(4)5/h17,20,38-46,51-52,81,86H,16,18-19,21-37H2,1-15H3,(H2,67,82)(H2,68,83)(H2,69,84)(H,70,89)(H,71,87)(H,72,88)(H,73,93)(H,74,95)(H,75,91)(H,76,85)(H,77,90)(H,78,92)(H,79,94)/b20-17+/t40-,41+,42+,43+,44+,45+,46+,51+,52+,66-/m1/s1 3D Structure for NP0331124 (Glenthenamine D) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C22H21NO7 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 411.4100 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 411.13180 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-{1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}-2-[(2S)-4-carbamoyl-2-[(2R)-2-[(2S,3S,4R,6E)-3-hydroxy-4-methyl-2-{[(2S)-1-(2-methyl-2-octanamidopropanoyl)pyrrolidin-2-yl]formamido}oct-6-enamido]-2-methylbutanamido]butanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-{1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}-2-[(2S)-4-carbamoyl-2-[(2R)-2-[(2S,3S,4R,6E)-3-hydroxy-4-methyl-2-{[(2S)-1-(2-methyl-2-octanamidopropanoyl)pyrrolidin-2-yl]formamido}oct-6-enamido]-2-methylbutanamido]butanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@]1(CCC2=C3C=CC(=O)C4=C3C(N12)=C1C(=O)[C@H](CC(O)=O)O[C@@H](C)C1=C4O)[C@@H](C)O | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C22H21NO7/c1-8(24)11-4-5-12-10-3-6-13(25)18-17(10)20(23(11)12)19-16(22(18)29)9(2)30-14(21(19)28)7-15(26)27/h3,6,8-9,11,14,24,29H,4-5,7H2,1-2H3,(H,26,27)/t8-,9+,11+,14+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XQKQNMOKOZIAQO-DKZXUEBISA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
