Showing NP-Card for Anacyclamide E10 (NP0008910)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:24:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:01:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008910 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Anacyclamide E10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Anacyclamide E10 is found in Anabaena sp. 90. Based on a literature review very few articles have been published on Anacyclamide E10. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008910 (Anacyclamide E10)
Mrv1652307012120293D
152156 0 0 0 0 999 V2000
-4.4928 5.1019 -2.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5410 5.9446 -1.8705 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1740 7.2363 -1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7874 5.2965 -0.7607 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8915 4.2144 -1.1519 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8591 4.7136 -2.0978 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4521 5.0597 -1.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 4.6865 -2.5937 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9129 5.8257 -0.5991 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6110 7.2889 -0.9177 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8052 7.6704 -1.7792 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9174 7.0555 -0.9613 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3605 5.8119 -0.4806 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0456 4.6877 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2938 4.7369 0.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3838 3.3834 0.3886 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5134 3.1397 1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9168 2.3642 -0.4679 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8315 1.3477 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8907 1.3563 -0.9467 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7690 0.2516 0.7569 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1096 -0.0453 1.3740 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7079 1.0656 2.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3369 1.2213 3.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8764 2.2328 4.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7908 3.0867 3.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3432 4.1229 4.3919 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1924 2.9680 2.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6211 1.9224 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1482 -0.9631 0.2472 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1465 -1.4776 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0088 -1.7058 -1.5868 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3012 -1.8193 -1.9037 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1959 -1.1183 -3.2736 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2358 -1.9082 -4.0516 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3977 -3.2344 -3.3359 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2794 -3.1906 -2.3748 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3715 -4.1973 -1.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7365 -4.8326 -2.8965 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0674 -4.6094 -0.5892 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2187 -5.5677 -0.2423 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1324 -6.1117 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1321 -6.6833 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7896 -5.2943 -0.5803 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0638 -5.6602 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5398 -6.8300 0.5906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8624 -4.7947 1.7643 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2228 -3.5312 1.4694 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9771 -3.3144 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9733 -2.5442 -0.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3149 -3.8726 1.1289 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2844 -5.0023 2.0908 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6936 -5.4562 2.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2720 -6.4528 1.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5627 -6.8779 1.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3368 -6.3106 2.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7838 -5.3137 3.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4861 -4.8949 3.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9184 -4.2611 -0.1255 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8407 -3.4824 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3130 -3.9462 -1.9195 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2697 -2.1160 -0.4034 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5595 -2.3619 0.3967 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6045 -2.9865 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8933 -4.3711 -0.4934 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2903 -2.2226 -1.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6553 -1.2921 -1.5263 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3215 0.0379 -1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4466 0.5794 -2.8747 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7735 0.9743 -0.6629 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9281 1.7292 -0.1589 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4892 2.6097 0.9986 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5689 3.4456 1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3867 4.2455 2.6667 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6784 3.4472 0.9446 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6699 1.6912 -1.2513 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3412 2.9384 -1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4420 3.0761 -3.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7242 4.1102 -2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4643 5.6912 -2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2338 4.9440 -3.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7822 6.3146 -2.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3021 7.8641 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6053 7.7406 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8502 7.0285 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4142 5.1368 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1087 6.1612 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2491 4.0191 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2283 4.7905 -3.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3782 5.6035 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3435 7.4075 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6720 7.9189 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7058 7.1317 -2.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8830 8.7455 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7629 6.9101 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2077 7.7374 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2879 3.5160 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2510 4.1434 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7386 2.4675 2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5346 2.9596 2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5234 2.4273 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1455 0.6264 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8314 -0.4381 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0452 -0.9139 2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6160 0.5617 3.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5965 2.3840 5.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2028 3.8618 4.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9245 3.6494 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9580 1.8283 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6227 -1.5244 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2638 -1.5178 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1892 -1.2640 -3.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5405 -0.0884 -3.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2399 -1.4024 -3.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9987 -2.0135 -5.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3273 -3.3084 -2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2677 -4.0243 -4.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0363 -3.7532 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1485 -4.9813 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0068 -6.8164 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1966 -6.7142 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1576 -5.3253 1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1067 -6.8034 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8286 -6.4623 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4364 -7.6283 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 -5.5617 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3464 -5.3624 2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8858 -4.6167 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7367 -2.6572 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9400 -3.0484 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8944 -4.7236 3.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 -5.8649 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6771 -6.9155 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0227 -7.6640 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3668 -6.6583 2.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4056 -4.8858 4.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0454 -4.1134 3.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6295 -5.2023 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5304 -1.6641 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8861 -1.4430 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3415 -3.1038 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8168 -4.9277 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1960 -4.8650 0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2641 -1.7854 -2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3944 0.2958 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6581 0.9914 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5219 2.2730 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5088 3.0403 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3193 1.8315 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9014 5.1342 2.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7370 3.9455 3.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8654 0.9377 -1.4156 H 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 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
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
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23 24 2 0 0 0 0
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36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
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41 42 1 0 0 0 0
41 43 1 0 0 0 0
40 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
51 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 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
64 66 2 0 0 0 0
62 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 2 0 0 0 0
70 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 5 1 0 0 0 0
13 9 1 0 0 0 0
29 23 1 0 0 0 0
37 33 1 0 0 0 0
58 53 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 6 0 0 0
3 83 1 0 0 0 0
3 84 1 0 0 0 0
3 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 1 0 0 0
6 89 1 0 0 0 0
9 90 1 1 0 0 0
10 91 1 0 0 0 0
10 92 1 0 0 0 0
11 93 1 0 0 0 0
11 94 1 0 0 0 0
12 95 1 0 0 0 0
12 96 1 0 0 0 0
16 97 1 1 0 0 0
17 98 1 0 0 0 0
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17100 1 0 0 0 0
18101 1 0 0 0 0
21102 1 1 0 0 0
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24105 1 0 0 0 0
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76152 1 0 0 0 0
M END
3D MOL for NP0008910 (Anacyclamide E10)
RDKit 3D
152156 0 0 0 0 0 0 0 0999 V2000
-4.4928 5.1019 -2.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5410 5.9446 -1.8705 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1740 7.2363 -1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7874 5.2965 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8915 4.2144 -1.1519 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8591 4.7136 -2.0978 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4521 5.0597 -1.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 4.6865 -2.5937 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9129 5.8257 -0.5991 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6110 7.2889 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8052 7.6704 -1.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9174 7.0555 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3605 5.8119 -0.4806 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0456 4.6877 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2938 4.7369 0.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3838 3.3834 0.3886 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5134 3.1397 1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9168 2.3642 -0.4679 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8315 1.3477 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8907 1.3563 -0.9467 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7690 0.2516 0.7569 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1096 -0.0453 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7079 1.0656 2.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3369 1.2213 3.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8764 2.2328 4.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7908 3.0867 3.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3432 4.1229 4.3919 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1924 2.9680 2.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6211 1.9224 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1482 -0.9631 0.2472 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1465 -1.4776 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0088 -1.7058 -1.5868 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3012 -1.8193 -1.9037 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1959 -1.1183 -3.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2358 -1.9082 -4.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3977 -3.2344 -3.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2794 -3.1906 -2.3748 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3715 -4.1973 -1.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7365 -4.8326 -2.8965 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0674 -4.6094 -0.5892 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2187 -5.5677 -0.2423 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1324 -6.1117 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1321 -6.6833 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7896 -5.2943 -0.5803 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0638 -5.6602 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5398 -6.8300 0.5906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8624 -4.7947 1.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2228 -3.5312 1.4694 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9771 -3.3144 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9733 -2.5442 -0.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3149 -3.8726 1.1289 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2844 -5.0023 2.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6936 -5.4562 2.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2720 -6.4528 1.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5627 -6.8779 1.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3368 -6.3106 2.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7838 -5.3137 3.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4861 -4.8949 3.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9184 -4.2611 -0.1255 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8407 -3.4824 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3130 -3.9462 -1.9195 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2697 -2.1160 -0.4034 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5595 -2.3619 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2879 3.5160 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2510 4.1434 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7386 2.4675 2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.2028 3.8618 4.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9245 3.6494 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9580 1.8283 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.2399 -1.4024 -3.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9987 -2.0135 -5.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2677 -4.0243 -4.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0363 -3.7532 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 5 1 0
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12 13 1 0
13 14 1 0
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24 25 1 0
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13 9 1 0
29 23 1 0
37 33 1 0
58 53 1 0
1 79 1 0
1 80 1 0
1 81 1 0
2 82 1 6
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10 91 1 0
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27107 1 0
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30110 1 0
33111 1 1
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40118 1 1
41119 1 1
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74151 1 0
76152 1 0
M END
3D SDF for NP0008910 (Anacyclamide E10)
Mrv1652307012120293D
152156 0 0 0 0 999 V2000
-4.4928 5.1019 -2.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5410 5.9446 -1.8705 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1740 7.2363 -1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4521 5.0597 -1.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 4.6865 -2.5937 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9129 5.8257 -0.5991 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6110 7.2889 -0.9177 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8052 7.6704 -1.7792 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9174 7.0555 -0.9613 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3605 5.8119 -0.4806 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0456 4.6877 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2938 4.7369 0.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3838 3.3834 0.3886 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5134 3.1397 1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9168 2.3642 -0.4679 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8315 1.3477 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7690 0.2516 0.7569 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1096 -0.0453 1.3740 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7079 1.0656 2.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3369 1.2213 3.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8764 2.2328 4.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7908 3.0867 3.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3432 4.1229 4.3919 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1924 2.9680 2.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0638 -5.6602 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5398 -6.8300 0.5906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8624 -4.7947 1.7643 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2228 -3.5312 1.4694 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9771 -3.3144 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5689 3.4456 1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3782 5.6035 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2879 3.5160 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2510 4.1434 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7386 2.4675 2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5346 2.9596 2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5234 2.4273 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1455 0.6264 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8314 -0.4381 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0452 -0.9139 2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6160 0.5617 3.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5965 2.3840 5.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2028 3.8618 4.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
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38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
40 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
51 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 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
64 66 2 0 0 0 0
62 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 2 0 0 0 0
70 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 5 1 0 0 0 0
13 9 1 0 0 0 0
29 23 1 0 0 0 0
37 33 1 0 0 0 0
58 53 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 6 0 0 0
3 83 1 0 0 0 0
3 84 1 0 0 0 0
3 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 1 0 0 0
6 89 1 0 0 0 0
9 90 1 1 0 0 0
10 91 1 0 0 0 0
10 92 1 0 0 0 0
11 93 1 0 0 0 0
11 94 1 0 0 0 0
12 95 1 0 0 0 0
12 96 1 0 0 0 0
16 97 1 1 0 0 0
17 98 1 0 0 0 0
17 99 1 0 0 0 0
17100 1 0 0 0 0
18101 1 0 0 0 0
21102 1 1 0 0 0
22103 1 0 0 0 0
22104 1 0 0 0 0
24105 1 0 0 0 0
25106 1 0 0 0 0
27107 1 0 0 0 0
28108 1 0 0 0 0
29109 1 0 0 0 0
30110 1 0 0 0 0
33111 1 1 0 0 0
34112 1 0 0 0 0
34113 1 0 0 0 0
35114 1 0 0 0 0
35115 1 0 0 0 0
36116 1 0 0 0 0
36117 1 0 0 0 0
40118 1 1 0 0 0
41119 1 1 0 0 0
42120 1 0 0 0 0
42121 1 0 0 0 0
42122 1 0 0 0 0
43123 1 0 0 0 0
43124 1 0 0 0 0
43125 1 0 0 0 0
44126 1 0 0 0 0
47127 1 0 0 0 0
47128 1 0 0 0 0
48129 1 0 0 0 0
51130 1 1 0 0 0
52131 1 0 0 0 0
52132 1 0 0 0 0
54133 1 0 0 0 0
55134 1 0 0 0 0
56135 1 0 0 0 0
57136 1 0 0 0 0
58137 1 0 0 0 0
59138 1 0 0 0 0
62139 1 1 0 0 0
63140 1 0 0 0 0
63141 1 0 0 0 0
65142 1 0 0 0 0
65143 1 0 0 0 0
67144 1 0 0 0 0
70145 1 1 0 0 0
71146 1 0 0 0 0
71147 1 0 0 0 0
72148 1 0 0 0 0
72149 1 0 0 0 0
74150 1 0 0 0 0
74151 1 0 0 0 0
76152 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008910
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H74N12O13/c1-28(2)23-35-48(73)58-34(19-20-41(54)67)46(71)60-38(26-42(55)68)49(74)59-36(24-31-11-7-6-8-12-31)45(70)56-27-43(69)63-44(29(3)4)53(78)65-22-10-14-40(65)51(76)62-37(25-32-15-17-33(66)18-16-32)47(72)57-30(5)52(77)64-21-9-13-39(64)50(75)61-35/h6-8,11-12,15-18,28-30,34-40,44,66H,9-10,13-14,19-27H2,1-5H3,(H2,54,67)(H2,55,68)(H,56,70)(H,57,72)(H,58,73)(H,59,74)(H,60,71)(H,61,75)(H,62,76)(H,63,69)/t30-,34-,35-,36-,37-,38-,39-,40-,44-/m0/s1
> <INCHI_KEY>
IECYCJGUKYTYQQ-KICVKIPVSA-N
> <FORMULA>
C53H74N12O13
> <MOLECULAR_WEIGHT>
1087.246
> <EXACT_MASS>
1086.549830491
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
152
> <JCHEM_AVERAGE_POLARIZABILITY>
112.74454986869534
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3S,6S,9S,15S,21S,24S,27S,30S,33S)-21-benzyl-24-(carbamoylmethyl)-6-[(4-hydroxyphenyl)methyl]-3-methyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-15-(propan-2-yl)-1,4,7,13,16,19,22,25,28,31-decaazatricyclo[31.3.0.0^{9,13}]hexatriacontan-27-yl]propanamide
> <ALOGPS_LOGP>
0.57
> <JCHEM_LOGP>
-2.8467781113333332
> <ALOGPS_LOGS>
-4.21
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.431499084403672
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.49828401730789
> <JCHEM_PKA_STRONGEST_BASIC>
-5.95833158675907
> <JCHEM_POLAR_SURFACE_AREA>
379.82999999999987
> <JCHEM_REFRACTIVITY>
278.2166000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.70e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6S,9S,15S,21S,24S,27S,30S,33S)-21-benzyl-24-(carbamoylmethyl)-6-[(4-hydroxyphenyl)methyl]-15-isopropyl-3-methyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-1,4,7,13,16,19,22,25,28,31-decaazatricyclo[31.3.0.0^{9,13}]hexatriacontan-27-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008910 (Anacyclamide E10)
RDKit 3D
152156 0 0 0 0 0 0 0 0999 V2000
-4.4928 5.1019 -2.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5410 5.9446 -1.8705 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1740 7.2363 -1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7874 5.2965 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8915 4.2144 -1.1519 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8591 4.7136 -2.0978 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4521 5.0597 -1.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 4.6865 -2.5937 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9129 5.8257 -0.5991 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6110 7.2889 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8052 7.6704 -1.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9174 7.0555 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3605 5.8119 -0.4806 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0456 4.6877 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2938 4.7369 0.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3838 3.3834 0.3886 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5134 3.1397 1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9168 2.3642 -0.4679 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8315 1.3477 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8907 1.3563 -0.9467 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7690 0.2516 0.7569 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1096 -0.0453 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7079 1.0656 2.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3369 1.2213 3.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8764 2.2328 4.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7908 3.0867 3.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3432 4.1229 4.3919 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1924 2.9680 2.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6211 1.9224 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1482 -0.9631 0.2472 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1465 -1.4776 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0088 -1.7058 -1.5868 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3012 -1.8193 -1.9037 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1959 -1.1183 -3.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2358 -1.9082 -4.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3977 -3.2344 -3.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2794 -3.1906 -2.3748 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3715 -4.1973 -1.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7365 -4.8326 -2.8965 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0674 -4.6094 -0.5892 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2187 -5.5677 -0.2423 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1324 -6.1117 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1321 -6.6833 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7896 -5.2943 -0.5803 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0638 -5.6602 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5398 -6.8300 0.5906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8624 -4.7947 1.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2228 -3.5312 1.4694 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9771 -3.3144 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9733 -2.5442 -0.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3149 -3.8726 1.1289 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2844 -5.0023 2.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6936 -5.4562 2.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3368 -6.3106 2.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3215 0.0379 -1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4466 0.5794 -2.8747 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7735 0.9743 -0.6629 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9281 1.7292 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4892 2.6097 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5689 3.4456 1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3867 4.2455 2.6667 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6784 3.4472 0.9446 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6699 1.6912 -1.2513 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3412 2.9384 -1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4420 3.0761 -3.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7242 4.1102 -2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4142 5.1368 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2283 4.7905 -3.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3782 5.6035 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3435 7.4075 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6720 7.9189 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7058 7.1317 -2.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8830 8.7455 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7629 6.9101 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2077 7.7374 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2879 3.5160 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2510 4.1434 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7386 2.4675 2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5346 2.9596 2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5234 2.4273 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1455 0.6264 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8314 -0.4381 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0452 -0.9139 2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6160 0.5617 3.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5965 2.3840 5.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2028 3.8618 4.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9245 3.6494 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9580 1.8283 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6227 -1.5244 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2638 -1.5178 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1892 -1.2640 -3.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5405 -0.0884 -3.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2399 -1.4024 -3.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9987 -2.0135 -5.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3273 -3.3084 -2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2677 -4.0243 -4.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0363 -3.7532 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1485 -4.9813 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0068 -6.8164 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1966 -6.7142 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1576 -5.3253 1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1067 -6.8034 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8286 -6.4623 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4364 -7.6283 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 -5.5617 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3464 -5.3624 2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8858 -4.6167 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7367 -2.6572 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9400 -3.0484 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8944 -4.7236 3.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 -5.8649 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6771 -6.9155 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0227 -7.6640 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3668 -6.6583 2.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4056 -4.8858 4.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3193 1.8315 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7370 3.9455 3.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8654 0.9377 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
26 28 1 0
28 29 2 0
21 30 1 0
30 31 1 0
31 32 2 0
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33 34 1 0
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36 37 1 0
37 38 1 0
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38 40 1 0
40 41 1 0
41 42 1 0
41 43 1 0
40 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
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49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
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54 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
51 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
64 66 2 0
62 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
73 75 2 0
70 76 1 0
76 77 1 0
77 78 2 0
77 5 1 0
13 9 1 0
29 23 1 0
37 33 1 0
58 53 1 0
1 79 1 0
1 80 1 0
1 81 1 0
2 82 1 6
3 83 1 0
3 84 1 0
3 85 1 0
4 86 1 0
4 87 1 0
5 88 1 1
6 89 1 0
9 90 1 1
10 91 1 0
10 92 1 0
11 93 1 0
11 94 1 0
12 95 1 0
12 96 1 0
16 97 1 1
17 98 1 0
17 99 1 0
17100 1 0
18101 1 0
21102 1 1
22103 1 0
22104 1 0
24105 1 0
25106 1 0
27107 1 0
28108 1 0
29109 1 0
30110 1 0
33111 1 1
34112 1 0
34113 1 0
35114 1 0
35115 1 0
36116 1 0
36117 1 0
40118 1 1
41119 1 1
42120 1 0
42121 1 0
42122 1 0
43123 1 0
43124 1 0
43125 1 0
44126 1 0
47127 1 0
47128 1 0
48129 1 0
51130 1 1
52131 1 0
52132 1 0
54133 1 0
55134 1 0
56135 1 0
57136 1 0
58137 1 0
59138 1 0
62139 1 1
63140 1 0
63141 1 0
65142 1 0
65143 1 0
67144 1 0
70145 1 1
71146 1 0
71147 1 0
72148 1 0
72149 1 0
74150 1 0
74151 1 0
76152 1 0
M END
PDB for NP0008910 (Anacyclamide E10)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -4.493 5.102 -2.640 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.541 5.945 -1.871 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.174 7.236 -1.365 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.787 5.297 -0.761 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.892 4.214 -1.152 0.00 0.00 C+0 HETATM 6 N UNK 0 -0.859 4.714 -2.098 0.00 0.00 N+0 HETATM 7 C UNK 0 0.452 5.060 -1.783 0.00 0.00 C+0 HETATM 8 O UNK 0 1.374 4.686 -2.594 0.00 0.00 O+0 HETATM 9 C UNK 0 0.913 5.826 -0.599 0.00 0.00 C+0 HETATM 10 C UNK 0 0.611 7.289 -0.918 0.00 0.00 C+0 HETATM 11 C UNK 0 1.805 7.670 -1.779 0.00 0.00 C+0 HETATM 12 C UNK 0 2.917 7.056 -0.961 0.00 0.00 C+0 HETATM 13 N UNK 0 2.361 5.812 -0.481 0.00 0.00 N+0 HETATM 14 C UNK 0 3.046 4.688 0.052 0.00 0.00 C+0 HETATM 15 O UNK 0 4.294 4.737 0.274 0.00 0.00 O+0 HETATM 16 C UNK 0 2.384 3.383 0.389 0.00 0.00 C+0 HETATM 17 C UNK 0 2.513 3.140 1.857 0.00 0.00 C+0 HETATM 18 N UNK 0 2.917 2.364 -0.468 0.00 0.00 N+0 HETATM 19 C UNK 0 3.832 1.348 -0.219 0.00 0.00 C+0 HETATM 20 O UNK 0 4.891 1.356 -0.947 0.00 0.00 O+0 HETATM 21 C UNK 0 3.769 0.252 0.757 0.00 0.00 C+0 HETATM 22 C UNK 0 5.110 -0.045 1.374 0.00 0.00 C+0 HETATM 23 C UNK 0 5.708 1.066 2.135 0.00 0.00 C+0 HETATM 24 C UNK 0 5.337 1.221 3.443 0.00 0.00 C+0 HETATM 25 C UNK 0 5.876 2.233 4.195 0.00 0.00 C+0 HETATM 26 C UNK 0 6.791 3.087 3.625 0.00 0.00 C+0 HETATM 27 O UNK 0 7.343 4.123 4.392 0.00 0.00 O+0 HETATM 28 C UNK 0 7.192 2.968 2.316 0.00 0.00 C+0 HETATM 29 C UNK 0 6.621 1.922 1.575 0.00 0.00 C+0 HETATM 30 N UNK 0 3.148 -0.963 0.247 0.00 0.00 N+0 HETATM 31 C UNK 0 3.147 -1.478 -1.036 0.00 0.00 C+0 HETATM 32 O UNK 0 2.009 -1.706 -1.587 0.00 0.00 O+0 HETATM 33 C UNK 0 4.301 -1.819 -1.904 0.00 0.00 C+0 HETATM 34 C UNK 0 4.196 -1.118 -3.274 0.00 0.00 C+0 HETATM 35 C UNK 0 5.236 -1.908 -4.052 0.00 0.00 C+0 HETATM 36 C UNK 0 5.398 -3.234 -3.336 0.00 0.00 C+0 HETATM 37 N UNK 0 4.279 -3.191 -2.375 0.00 0.00 N+0 HETATM 38 C UNK 0 3.372 -4.197 -1.984 0.00 0.00 C+0 HETATM 39 O UNK 0 2.736 -4.833 -2.897 0.00 0.00 O+0 HETATM 40 C UNK 0 3.067 -4.609 -0.589 0.00 0.00 C+0 HETATM 41 C UNK 0 4.219 -5.568 -0.242 0.00 0.00 C+0 HETATM 42 C UNK 0 4.132 -6.112 1.143 0.00 0.00 C+0 HETATM 43 C UNK 0 4.132 -6.683 -1.290 0.00 0.00 C+0 HETATM 44 N UNK 0 1.790 -5.294 -0.580 0.00 0.00 N+0 HETATM 45 C UNK 0 1.064 -5.660 0.575 0.00 0.00 C+0 HETATM 46 O UNK 0 0.540 -6.830 0.591 0.00 0.00 O+0 HETATM 47 C UNK 0 0.862 -4.795 1.764 0.00 0.00 C+0 HETATM 48 N UNK 0 0.223 -3.531 1.469 0.00 0.00 N+0 HETATM 49 C UNK 0 -0.977 -3.314 0.803 0.00 0.00 C+0 HETATM 50 O UNK 0 -0.973 -2.544 -0.226 0.00 0.00 O+0 HETATM 51 C UNK 0 -2.315 -3.873 1.129 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.284 -5.002 2.091 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.694 -5.456 2.329 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.272 -6.453 1.573 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.563 -6.878 1.778 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.337 -6.311 2.765 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.784 -5.314 3.535 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.486 -4.895 3.320 0.00 0.00 C+0 HETATM 59 N UNK 0 -2.918 -4.261 -0.126 0.00 0.00 N+0 HETATM 60 C UNK 0 -3.841 -3.482 -0.859 0.00 0.00 C+0 HETATM 61 O UNK 0 -4.313 -3.946 -1.920 0.00 0.00 O+0 HETATM 62 C UNK 0 -4.270 -2.116 -0.403 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.559 -2.362 0.397 0.00 0.00 C+0 HETATM 64 C UNK 0 -6.604 -2.986 -0.446 0.00 0.00 C+0 HETATM 65 N UNK 0 -6.893 -4.371 -0.493 0.00 0.00 N+0 HETATM 66 O UNK 0 -7.290 -2.223 -1.178 0.00 0.00 O+0 HETATM 67 N UNK 0 -4.655 -1.292 -1.526 0.00 0.00 N+0 HETATM 68 C UNK 0 -4.322 0.038 -1.749 0.00 0.00 C+0 HETATM 69 O UNK 0 -4.447 0.579 -2.875 0.00 0.00 O+0 HETATM 70 C UNK 0 -3.773 0.974 -0.663 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.928 1.729 -0.159 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.489 2.610 0.999 0.00 0.00 C+0 HETATM 73 C UNK 0 -5.569 3.446 1.525 0.00 0.00 C+0 HETATM 74 N UNK 0 -5.387 4.245 2.667 0.00 0.00 N+0 HETATM 75 O UNK 0 -6.678 3.447 0.945 0.00 0.00 O+0 HETATM 76 N UNK 0 -2.670 1.691 -1.251 0.00 0.00 N+0 HETATM 77 C UNK 0 -2.341 2.938 -1.691 0.00 0.00 C+0 HETATM 78 O UNK 0 -2.442 3.076 -3.015 0.00 0.00 O+0 HETATM 79 H UNK 0 -4.724 4.110 -2.201 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.464 5.691 -2.710 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.234 4.944 -3.710 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.782 6.315 -2.640 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.302 7.864 -1.020 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.605 7.741 -2.232 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.850 7.029 -0.539 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.414 5.137 0.144 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.109 6.161 -0.370 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.249 4.019 -0.207 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.228 4.790 -3.097 0.00 0.00 H+0 HETATM 90 H UNK 0 0.378 5.604 0.320 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.344 7.407 -1.421 0.00 0.00 H+0 HETATM 92 H UNK 0 0.672 7.919 -0.010 0.00 0.00 H+0 HETATM 93 H UNK 0 1.706 7.132 -2.744 0.00 0.00 H+0 HETATM 94 H UNK 0 1.883 8.745 -1.912 0.00 0.00 H+0 HETATM 95 H UNK 0 3.763 6.910 -1.663 0.00 0.00 H+0 HETATM 96 H UNK 0 3.208 7.737 -0.135 0.00 0.00 H+0 HETATM 97 H UNK 0 1.288 3.516 0.188 0.00 0.00 H+0 HETATM 98 H UNK 0 2.251 4.143 2.330 0.00 0.00 H+0 HETATM 99 H UNK 0 1.739 2.467 2.224 0.00 0.00 H+0 HETATM 100 H UNK 0 3.535 2.960 2.187 0.00 0.00 H+0 HETATM 101 H UNK 0 2.523 2.427 -1.472 0.00 0.00 H+0 HETATM 102 H UNK 0 3.146 0.626 1.638 0.00 0.00 H+0 HETATM 103 H UNK 0 5.831 -0.438 0.599 0.00 0.00 H+0 HETATM 104 H UNK 0 5.045 -0.914 2.092 0.00 0.00 H+0 HETATM 105 H UNK 0 4.616 0.562 3.928 0.00 0.00 H+0 HETATM 106 H UNK 0 5.596 2.384 5.248 0.00 0.00 H+0 HETATM 107 H UNK 0 8.203 3.862 4.881 0.00 0.00 H+0 HETATM 108 H UNK 0 7.925 3.649 1.852 0.00 0.00 H+0 HETATM 109 H UNK 0 6.958 1.828 0.557 0.00 0.00 H+0 HETATM 110 H UNK 0 2.623 -1.524 0.990 0.00 0.00 H+0 HETATM 111 H UNK 0 5.264 -1.518 -1.479 0.00 0.00 H+0 HETATM 112 H UNK 0 3.189 -1.264 -3.693 0.00 0.00 H+0 HETATM 113 H UNK 0 4.540 -0.088 -3.211 0.00 0.00 H+0 HETATM 114 H UNK 0 6.240 -1.402 -3.971 0.00 0.00 H+0 HETATM 115 H UNK 0 4.999 -2.014 -5.111 0.00 0.00 H+0 HETATM 116 H UNK 0 6.327 -3.308 -2.769 0.00 0.00 H+0 HETATM 117 H UNK 0 5.268 -4.024 -4.077 0.00 0.00 H+0 HETATM 118 H UNK 0 3.036 -3.753 0.121 0.00 0.00 H+0 HETATM 119 H UNK 0 5.149 -4.981 -0.389 0.00 0.00 H+0 HETATM 120 H UNK 0 5.007 -6.816 1.274 0.00 0.00 H+0 HETATM 121 H UNK 0 3.197 -6.714 1.228 0.00 0.00 H+0 HETATM 122 H UNK 0 4.158 -5.325 1.899 0.00 0.00 H+0 HETATM 123 H UNK 0 3.107 -6.803 -1.683 0.00 0.00 H+0 HETATM 124 H UNK 0 4.829 -6.462 -2.109 0.00 0.00 H+0 HETATM 125 H UNK 0 4.436 -7.628 -0.813 0.00 0.00 H+0 HETATM 126 H UNK 0 1.329 -5.562 -1.504 0.00 0.00 H+0 HETATM 127 H UNK 0 0.346 -5.362 2.557 0.00 0.00 H+0 HETATM 128 H UNK 0 1.886 -4.617 2.168 0.00 0.00 H+0 HETATM 129 H UNK 0 0.737 -2.657 1.811 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.940 -3.048 1.583 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.894 -4.724 3.079 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.787 -5.865 1.614 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.677 -6.915 0.792 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.023 -7.664 1.185 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.367 -6.658 2.922 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.406 -4.886 4.301 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.045 -4.113 3.925 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.630 -5.202 -0.511 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.530 -1.664 0.258 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.886 -1.443 0.880 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.341 -3.104 1.212 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.817 -4.928 -1.367 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.196 -4.865 0.367 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.264 -1.785 -2.245 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.394 0.296 0.124 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.658 0.991 0.282 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.522 2.273 -0.916 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.509 3.040 0.891 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.319 1.831 1.849 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.901 5.134 2.761 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.737 3.946 3.413 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.865 0.938 -1.416 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 4 82 CONECT 3 2 83 84 85 CONECT 4 2 5 86 87 CONECT 5 4 6 77 88 CONECT 6 5 7 89 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 90 CONECT 10 9 11 91 92 CONECT 11 10 12 93 94 CONECT 12 11 13 95 96 CONECT 13 12 14 9 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 97 CONECT 17 16 98 99 100 CONECT 18 16 19 101 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 30 102 CONECT 22 21 23 103 104 CONECT 23 22 24 29 CONECT 24 23 25 105 CONECT 25 24 26 106 CONECT 26 25 27 28 CONECT 27 26 107 CONECT 28 26 29 108 CONECT 29 28 23 109 CONECT 30 21 31 110 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 37 111 CONECT 34 33 35 112 113 CONECT 35 34 36 114 115 CONECT 36 35 37 116 117 CONECT 37 36 38 33 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 44 118 CONECT 41 40 42 43 119 CONECT 42 41 120 121 122 CONECT 43 41 123 124 125 CONECT 44 40 45 126 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 127 128 CONECT 48 47 49 129 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 59 130 CONECT 52 51 53 131 132 CONECT 53 52 54 58 CONECT 54 53 55 133 CONECT 55 54 56 134 CONECT 56 55 57 135 CONECT 57 56 58 136 CONECT 58 57 53 137 CONECT 59 51 60 138 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 67 139 CONECT 63 62 64 140 141 CONECT 64 63 65 66 CONECT 65 64 142 143 CONECT 66 64 CONECT 67 62 68 144 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 76 145 CONECT 71 70 72 146 147 CONECT 72 71 73 148 149 CONECT 73 72 74 75 CONECT 74 73 150 151 CONECT 75 73 CONECT 76 70 77 152 CONECT 77 76 78 5 CONECT 78 77 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 2 CONECT 83 3 CONECT 84 3 CONECT 85 3 CONECT 86 4 CONECT 87 4 CONECT 88 5 CONECT 89 6 CONECT 90 9 CONECT 91 10 CONECT 92 10 CONECT 93 11 CONECT 94 11 CONECT 95 12 CONECT 96 12 CONECT 97 16 CONECT 98 17 CONECT 99 17 CONECT 100 17 CONECT 101 18 CONECT 102 21 CONECT 103 22 CONECT 104 22 CONECT 105 24 CONECT 106 25 CONECT 107 27 CONECT 108 28 CONECT 109 29 CONECT 110 30 CONECT 111 33 CONECT 112 34 CONECT 113 34 CONECT 114 35 CONECT 115 35 CONECT 116 36 CONECT 117 36 CONECT 118 40 CONECT 119 41 CONECT 120 42 CONECT 121 42 CONECT 122 42 CONECT 123 43 CONECT 124 43 CONECT 125 43 CONECT 126 44 CONECT 127 47 CONECT 128 47 CONECT 129 48 CONECT 130 51 CONECT 131 52 CONECT 132 52 CONECT 133 54 CONECT 134 55 CONECT 135 56 CONECT 136 57 CONECT 137 58 CONECT 138 59 CONECT 139 62 CONECT 140 63 CONECT 141 63 CONECT 142 65 CONECT 143 65 CONECT 144 67 CONECT 145 70 CONECT 146 71 CONECT 147 71 CONECT 148 72 CONECT 149 72 CONECT 150 74 CONECT 151 74 CONECT 152 76 MASTER 0 0 0 0 0 0 0 0 152 0 312 0 END SMILES for NP0008910 (Anacyclamide E10)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H] INCHI for NP0008910 (Anacyclamide E10)InChI=1S/C53H74N12O13/c1-28(2)23-35-48(73)58-34(19-20-41(54)67)46(71)60-38(26-42(55)68)49(74)59-36(24-31-11-7-6-8-12-31)45(70)56-27-43(69)63-44(29(3)4)53(78)65-22-10-14-40(65)51(76)62-37(25-32-15-17-33(66)18-16-32)47(72)57-30(5)52(77)64-21-9-13-39(64)50(75)61-35/h6-8,11-12,15-18,28-30,34-40,44,66H,9-10,13-14,19-27H2,1-5H3,(H2,54,67)(H2,55,68)(H,56,70)(H,57,72)(H,58,73)(H,59,74)(H,60,71)(H,61,75)(H,62,76)(H,63,69)/t30-,34-,35-,36-,37-,38-,39-,40-,44-/m0/s1 3D Structure for NP0008910 (Anacyclamide E10) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H74N12O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1087.2460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1086.54983 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3S,6S,9S,15S,21S,24S,27S,30S,33S)-21-benzyl-24-(carbamoylmethyl)-6-[(4-hydroxyphenyl)methyl]-3-methyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-15-(propan-2-yl)-1,4,7,13,16,19,22,25,28,31-decaazatricyclo[31.3.0.0^{9,13}]hexatriacontan-27-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3S,6S,9S,15S,21S,24S,27S,30S,33S)-21-benzyl-24-(carbamoylmethyl)-6-[(4-hydroxyphenyl)methyl]-15-isopropyl-3-methyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-1,4,7,13,16,19,22,25,28,31-decaazatricyclo[31.3.0.0^{9,13}]hexatriacontan-27-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H74N12O13/c1-28(2)23-35-48(73)58-34(19-20-41(54)67)46(71)60-38(26-42(55)68)49(74)59-36(24-31-11-7-6-8-12-31)45(70)56-27-43(69)63-44(29(3)4)53(78)65-22-10-14-40(65)51(76)62-37(25-32-15-17-33(66)18-16-32)47(72)57-30(5)52(77)64-21-9-13-39(64)50(75)61-35/h6-8,11-12,15-18,28-30,34-40,44,66H,9-10,13-14,19-27H2,1-5H3,(H2,54,67)(H2,55,68)(H,56,70)(H,57,72)(H,58,73)(H,59,74)(H,60,71)(H,61,75)(H,62,76)(H,63,69)/t30-,34-,35-,36-,37-,38-,39-,40-,44-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IECYCJGUKYTYQQ-KICVKIPVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028854 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684871 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
