Showing NP-Card for halichondamide A (NP0332808)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||
| Created at | 2024-04-20 04:45:13 UTC | |||||||||||||||
| Updated at | 2024-04-28 18:20:43 UTC | |||||||||||||||
| NP-MRD ID | NP0332808 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | halichondamide A | |||||||||||||||
| Description | Not Available | |||||||||||||||
| Structure |  MOL for NP0332808 (halichondamide A)
Mrv2104 01022307222D
90 96 0 0 1 0 999 V2000
6.4341 1.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2482 0.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5377 -0.3107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3268 0.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0645 -1.1424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7981 -1.5403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2537 -2.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0356 -1.8671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3046 -3.0860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2031 -3.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4695 -3.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9915 -4.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4834 -5.2484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2653 -4.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9840 -5.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6942 -4.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6856 -4.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9669 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2567 -4.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0960 -3.9076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7475 -4.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0022 -4.8470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4688 -5.5017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2665 -5.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3127 -6.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5436 -6.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0221 -6.1953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4808 -6.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9105 -7.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7997 -7.5021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9973 -8.3631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9703 -7.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0918 -7.8078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2970 -7.3920 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8028 -6.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4244 -5.7626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0859 -6.4630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5139 -7.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0716 -7.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3805 -6.6879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2301 -6.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9935 -6.4390 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6559 -5.9311 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3624 -5.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 -4.9548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5956 -4.6297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6916 -4.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1875 -4.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1310 -3.5768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7891 -3.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4630 -2.7597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3033 -2.7501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0930 -2.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1936 -1.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4680 -3.2154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2966 -1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9707 -1.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1525 -1.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8146 -0.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2240 -4.0477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7462 -4.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0227 -4.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3180 -4.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2160 -4.6267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7007 -3.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7284 -5.9133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0337 -5.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0458 -5.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4431 -4.3160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7850 -3.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9819 -2.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4845 -2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9569 -1.6289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7461 -1.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4528 -1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1748 -1.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9726 -2.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4836 -3.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7616 -2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1419 -3.8525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7703 -3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5971 -2.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8062 -2.5077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6554 -1.7011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2348 -1.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5200 -0.2759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0014 -1.4339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4230 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8576 -0.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1340 0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 0 0 0 0
3 4 1 1 0 0 0
3 5 1 0 0 0 0
5 6 1 6 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
9 7 1 0 0 0 0
9 10 1 6 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
11 19 1 0 0 0 0
14 19 1 0 0 0 0
9 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
23 21 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
23 27 1 6 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
30 28 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
36 35 1 0 0 0 0
36 37 1 6 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
40 38 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
45 44 1 0 0 0 0
45 46 1 6 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
49 47 1 0 0 0 0
49 50 1 6 0 0 0
50 51 1 0 0 0 0
49 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
55 53 1 1 0 0 0
55 56 1 6 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
55 60 1 0 0 0 0
60 61 1 0 0 0 0
36 61 1 0 0 0 0
61 62 2 0 0 0 0
45 63 1 1 0 0 0
63 64 1 0 0 0 0
63 65 2 0 0 0 0
40 66 1 1 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
69 67 1 0 0 0 0
69 70 1 6 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
72 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
77 78 1 0 0 0 0
78 79 2 0 0 0 0
71 79 1 0 0 0 0
74 79 1 0 0 0 0
69 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
83 81 1 0 0 0 0
83 84 1 6 0 0 0
84 85 1 0 0 0 0
5 85 1 0 0 0 0
85 86 2 0 0 0 0
83 87 1 1 0 0 0
87 88 1 1 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
M END
3D SDF for NP0332808 (halichondamide A)
Mrv2104 01022307222D
90 96 0 0 1 0 999 V2000
6.4341 1.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2482 0.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5377 -0.3107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3268 0.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0645 -1.1424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7981 -1.5403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2537 -2.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0356 -1.8671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3046 -3.0860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2031 -3.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4695 -3.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9915 -4.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4834 -5.2484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2653 -4.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9840 -5.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6942 -4.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6856 -4.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9669 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2567 -4.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0960 -3.9076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7475 -4.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0022 -4.8470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4688 -5.5017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2665 -5.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3127 -6.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5436 -6.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0221 -6.1953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4808 -6.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9105 -7.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7997 -7.5021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9973 -8.3631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9703 -7.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0918 -7.8078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2970 -7.3920 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8028 -6.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4244 -5.7626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0859 -6.4630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5139 -7.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0716 -7.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3805 -6.6879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2301 -6.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9935 -6.4390 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6559 -5.9311 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3624 -5.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 -4.9548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5956 -4.6297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6916 -4.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1875 -4.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1310 -3.5768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7891 -3.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4630 -2.7597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3033 -2.7501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0930 -2.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1936 -1.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4680 -3.2154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2966 -1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9707 -1.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1525 -1.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8146 -0.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2240 -4.0477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7462 -4.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0227 -4.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3180 -4.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2160 -4.6267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7007 -3.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7284 -5.9133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0337 -5.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0458 -5.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4431 -4.3160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7850 -3.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9819 -2.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4845 -2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9569 -1.6289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7461 -1.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4528 -1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1748 -1.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9726 -2.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4836 -3.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7616 -2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1419 -3.8525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7703 -3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5971 -2.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8062 -2.5077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6554 -1.7011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2348 -1.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5200 -0.2759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0014 -1.4339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4230 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8576 -0.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1340 0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 0 0 0 0
3 4 1 1 0 0 0
3 5 1 0 0 0 0
5 6 1 6 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
9 7 1 0 0 0 0
9 10 1 6 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
11 19 1 0 0 0 0
14 19 1 0 0 0 0
9 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
23 21 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
23 27 1 6 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
30 28 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
36 35 1 0 0 0 0
36 37 1 6 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
40 38 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
45 44 1 0 0 0 0
45 46 1 6 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
49 47 1 0 0 0 0
49 50 1 6 0 0 0
50 51 1 0 0 0 0
49 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
55 53 1 1 0 0 0
55 56 1 6 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
55 60 1 0 0 0 0
60 61 1 0 0 0 0
36 61 1 0 0 0 0
61 62 2 0 0 0 0
45 63 1 1 0 0 0
63 64 1 0 0 0 0
63 65 2 0 0 0 0
40 66 1 1 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
69 67 1 0 0 0 0
69 70 1 6 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
72 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
77 78 1 0 0 0 0
78 79 2 0 0 0 0
71 79 1 0 0 0 0
74 79 1 0 0 0 0
69 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
83 81 1 0 0 0 0
83 84 1 6 0 0 0
84 85 1 0 0 0 0
5 85 1 0 0 0 0
85 86 2 0 0 0 0
83 87 1 1 0 0 0
87 88 1 1 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
M END
> <DATABASE_ID>
NP0332808
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H]2NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC2=O)C(O)=O)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H](NC1=O)[C@@H](C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C60H83N13O13S4/c1-7-31(5)48-57(82)66-41(21-33-23-62-38-16-11-9-14-35(33)38)51(76)68-45-28-89-90-29-46(60(85)86)70-53(78)43(25-74)67-50(75)40(20-30(3)4)64-54(79)44(69-55(45)80)27-88-87-26-37(61)59(84)73-19-13-18-47(73)56(81)65-42(22-34-24-63-39-17-12-10-15-36(34)39)52(77)71-49(32(6)8-2)58(83)72-48/h9-12,14-17,23-24,30-32,37,40-49,62-63,74H,7-8,13,18-22,25-29,61H2,1-6H3,(H,64,79)(H,65,81)(H,66,82)(H,67,75)(H,68,76)(H,69,80)(H,70,78)(H,71,77)(H,72,83)(H,85,86)/t31-,32-,37-,40?,41-,42-,43-,44-,45-,46?,47-,48?,49-/m0/s1
> <INCHI_KEY>
FOWOAGJCGPPMHN-CLLBTCJLSA-N
> <FORMULA>
C60H83N13O13S4
> <MOLECULAR_WEIGHT>
1322.64
> <EXACT_MASS>
1321.511614481
$$$$
PDB for NP0332808 (halichondamide A)HEADER PROTEIN 02-JAN-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 02-JAN-23 0 HETATM 1 C UNK 0 12.010 2.038 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 11.663 0.458 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.337 -0.580 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 9.943 1.001 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.454 -2.133 0.000 0.00 0.00 C+0 HETATM 6 N UNK 0 10.823 -2.875 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 11.674 -4.191 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 13.133 -3.485 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 11.769 -5.760 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 13.446 -5.745 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 13.943 -7.305 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 13.051 -8.561 0.000 0.00 0.00 C+0 HETATM 13 N UNK 0 13.969 -9.797 0.000 0.00 0.00 N+0 HETATM 14 C UNK 0 15.429 -9.306 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 16.770 -10.062 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 18.096 -9.278 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 18.080 -7.738 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 16.738 -6.982 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 15.413 -7.766 0.000 0.00 0.00 C+0 HETATM 20 N UNK 0 11.379 -7.294 0.000 0.00 0.00 N+0 HETATM 21 C UNK 0 10.729 -8.744 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 9.338 -9.048 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 10.208 -10.270 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 11.697 -10.663 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 11.784 -12.200 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 10.348 -12.758 0.000 0.00 0.00 C+0 HETATM 27 N UNK 0 9.375 -11.565 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 8.364 -12.975 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 9.166 -14.425 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 7.093 -14.004 0.000 0.00 0.00 C+0 HETATM 31 N UNK 0 7.462 -15.611 0.000 0.00 0.00 N+0 HETATM 32 C UNK 0 5.545 -14.528 0.000 0.00 0.00 C+0 HETATM 33 S UNK 0 3.905 -14.575 0.000 0.00 0.00 S+0 HETATM 34 S UNK 0 2.421 -13.798 0.000 0.00 0.00 S+0 HETATM 35 C UNK 0 1.499 -12.250 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 0.792 -10.757 0.000 0.00 0.00 C+0 HETATM 37 N UNK 0 -0.160 -12.064 0.000 0.00 0.00 N+0 HETATM 38 C UNK 0 0.959 -13.229 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 0.134 -14.709 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 2.577 -12.484 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 4.163 -12.635 0.000 0.00 0.00 C+0 HETATM 42 S UNK 0 5.588 -12.020 0.000 0.00 0.00 S+0 HETATM 43 S UNK 0 6.824 -11.071 0.000 0.00 0.00 S+0 HETATM 44 C UNK 0 6.276 -9.625 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 4.745 -9.249 0.000 0.00 0.00 C+0 HETATM 46 N UNK 0 2.978 -8.642 0.000 0.00 0.00 N+0 HETATM 47 C UNK 0 1.291 -7.901 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.350 -8.916 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 0.245 -6.677 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.473 -6.224 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.731 -5.152 0.000 0.00 0.00 O+0 HETATM 52 N UNK 0 0.566 -5.134 0.000 0.00 0.00 N+0 HETATM 53 C UNK 0 2.040 -4.597 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 0.361 -3.398 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 2.740 -6.002 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 2.420 -3.638 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 1.812 -1.992 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 0.285 -1.938 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 1.521 -0.348 0.000 0.00 0.00 C+0 HETATM 60 N UNK 0 2.285 -7.556 0.000 0.00 0.00 N+0 HETATM 61 C UNK 0 1.393 -9.171 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 0.042 -8.020 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 6.194 -8.509 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 7.870 -8.637 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 5.041 -7.356 0.000 0.00 0.00 O+0 HETATM 66 N UNK 0 3.226 -11.038 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 3.796 -9.631 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 1.952 -10.201 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 4.561 -8.057 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 3.332 -6.910 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 3.699 -5.532 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 2.771 -4.303 0.000 0.00 0.00 C+0 HETATM 73 N UNK 0 3.653 -3.041 0.000 0.00 0.00 N+0 HETATM 74 C UNK 0 5.126 -3.489 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 6.445 -2.694 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 7.793 -3.439 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 7.416 -5.247 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 6.503 -5.774 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 5.155 -5.029 0.000 0.00 0.00 C+0 HETATM 80 N UNK 0 5.865 -7.191 0.000 0.00 0.00 N+0 HETATM 81 C UNK 0 7.038 -6.201 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 8.581 -5.226 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 7.105 -4.681 0.000 0.00 0.00 C+0 HETATM 84 N UNK 0 6.823 -3.175 0.000 0.00 0.00 N+0 HETATM 85 C UNK 0 7.905 -2.081 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 8.437 -0.515 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 5.603 -2.677 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 4.523 -1.431 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 5.334 -0.694 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 5.850 0.947 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 85 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 20 CONECT 10 9 11 CONECT 11 10 12 19 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 19 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 11 14 CONECT 20 9 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 27 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 23 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 61 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 66 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 63 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 52 CONECT 50 49 51 CONECT 51 50 CONECT 52 49 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 60 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 CONECT 60 55 61 CONECT 61 60 36 62 CONECT 62 61 CONECT 63 45 64 65 CONECT 64 63 CONECT 65 63 CONECT 66 40 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 80 CONECT 70 69 71 CONECT 71 70 72 79 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 79 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 71 74 CONECT 80 69 81 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 87 CONECT 84 83 85 CONECT 85 84 5 86 CONECT 86 85 CONECT 87 83 88 89 CONECT 88 87 CONECT 89 87 90 CONECT 90 89 MASTER 0 0 0 0 0 0 0 0 90 0 192 0 END SMILES for NP0332808 (halichondamide A)CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H]2NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC2=O)C(O)=O)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H](NC1=O)[C@@H](C)CC INCHI for NP0332808 (halichondamide A)InChI=1S/C60H83N13O13S4/c1-7-31(5)48-57(82)66-41(21-33-23-62-38-16-11-9-14-35(33)38)51(76)68-45-28-89-90-29-46(60(85)86)70-53(78)43(25-74)67-50(75)40(20-30(3)4)64-54(79)44(69-55(45)80)27-88-87-26-37(61)59(84)73-19-13-18-47(73)56(81)65-42(22-34-24-63-39-17-12-10-15-36(34)39)52(77)71-49(32(6)8-2)58(83)72-48/h9-12,14-17,23-24,30-32,37,40-49,62-63,74H,7-8,13,18-22,25-29,61H2,1-6H3,(H,64,79)(H,65,81)(H,66,82)(H,67,75)(H,68,76)(H,69,80)(H,70,78)(H,71,77)(H,72,83)(H,85,86)/t31-,32-,37-,40?,41-,42-,43-,44-,45-,46?,47-,48?,49-/m0/s1 3D Structure for NP0332808 (halichondamide A) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C60H83N13O13S4 | |||||||||||||||
| Average Mass | 1322.6400 Da | |||||||||||||||
| Monoisotopic Mass | 1321.51161 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H]2NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC2=O)C(O)=O)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H](NC1=O)[C@@H](C)CC | |||||||||||||||
| InChI Identifier | InChI=1S/C60H83N13O13S4/c1-7-31(5)48-57(82)66-41(21-33-23-62-38-16-11-9-14-35(33)38)51(76)68-45-28-89-90-29-46(60(85)86)70-53(78)43(25-74)67-50(75)40(20-30(3)4)64-54(79)44(69-55(45)80)27-88-87-26-37(61)59(84)73-19-13-18-47(73)56(81)65-42(22-34-24-63-39-17-12-10-15-36(34)39)52(77)71-49(32(6)8-2)58(83)72-48/h9-12,14-17,23-24,30-32,37,40-49,62-63,74H,7-8,13,18-22,25-29,61H2,1-6H3,(H,64,79)(H,65,81)(H,66,82)(H,67,75)(H,68,76)(H,69,80)(H,70,78)(H,71,77)(H,72,83)(H,85,86)/t31-,32-,37-,40?,41-,42-,43-,44-,45-,46?,47-,48?,49-/m0/s1 | |||||||||||||||
| InChI Key | FOWOAGJCGPPMHN-CLLBTCJLSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin |
| |||||||||||||||
| Chemical Taxonomy | ||||||||||||||||
| Classification | Not classified | |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
| |||||||||||||||
| Predicted Properties |
| |||||||||||||||
| External Links | ||||||||||||||||
| External Links | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References | Not Available | |||||||||||||||
