Showing NP-Card for Anacyclamide B10 (NP0008904)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:23:49 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:01:45 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008904 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Anacyclamide B10 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Anacyclamide B10 is found in Anabaena sp. 90. Based on a literature review very few articles have been published on Anacyclamide B10. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008904 (Anacyclamide B10)
Mrv1652307012120293D
143147 0 0 0 0 999 V2000
7.7968 1.1447 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1822 1.3396 -2.4567 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0405 2.3173 -2.4889 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5291 3.6326 -1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7197 1.8267 -2.0340 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6439 2.7776 -2.0706 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3897 4.0053 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3344 4.9889 -2.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1633 4.4439 -0.1120 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4039 4.8184 0.6711 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0942 5.9576 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9059 5.2528 2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2676 3.5950 0.6367 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0134 3.8293 1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8501 3.5554 2.4095 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1973 4.3606 0.4643 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0258 5.7565 -0.1067 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3970 6.6814 0.8429 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2876 4.5225 1.4115 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4536 3.7592 1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6548 3.1482 2.6459 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5169 3.5477 0.5157 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5032 4.5311 -0.6208 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7174 5.8344 -0.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8403 3.6735 1.1275 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7276 2.6162 1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2136 2.4923 2.5788 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1678 1.5945 0.3961 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9289 2.2612 -0.7540 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2807 2.4992 -0.1246 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3884 1.5554 1.0338 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1950 0.7354 0.9533 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9906 -0.6126 1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4621 -1.0720 2.3991 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2066 -1.6032 0.4907 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0527 -1.8182 -0.7303 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4750 -2.7769 -1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4865 -2.1750 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9299 -2.7778 1.2645 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4773 -4.0310 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2413 -5.0337 1.1521 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2024 -4.3904 0.1971 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4088 -5.6726 -0.5915 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8892 -6.7996 0.2343 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5951 -6.1106 1.5640 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1577 -4.7734 1.1650 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0750 -3.9980 1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9755 -3.7248 2.8071 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9726 -3.4075 0.7437 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2218 -3.3210 -0.7174 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4672 -4.5647 -1.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1946 -4.2484 0.9780 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4046 -4.2224 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9084 -5.3365 -0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1785 -2.9758 -0.0856 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7515 -3.1302 -1.3944 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3958 -2.1730 -2.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8768 -1.9357 -3.3729 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6063 -1.3795 -1.9078 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7708 -2.3398 -1.7303 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6461 -3.3155 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2990 -4.6704 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2899 -5.2567 0.4352 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6203 -4.3374 1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7414 -4.4752 2.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0991 -3.3796 3.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3262 -2.1782 2.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1963 -2.0736 1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8447 -3.1255 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4239 -0.4603 -0.8419 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7506 0.9457 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0787 1.3596 0.3093 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6301 1.9930 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3420 0.2509 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8807 0.8981 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0367 1.6845 -3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9159 0.3542 -2.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9570 2.5249 -3.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9993 4.4554 -2.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6609 3.7087 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5915 3.7300 -2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4537 1.0608 -2.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8192 2.4633 -2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6178 5.4513 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0752 3.9583 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1923 5.8850 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7575 6.9062 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9076 6.0641 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0697 5.9895 1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6951 5.7696 2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4821 4.3991 2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6976 2.6179 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5385 3.7164 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5654 5.7816 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0341 6.0801 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6408 6.2051 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1643 5.3229 2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3736 2.5316 0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3341 4.2340 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5967 4.5049 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3490 5.9390 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1361 4.6395 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3046 1.0140 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0029 1.5322 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4594 3.2147 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3872 3.5401 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0630 2.3348 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3322 1.0208 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4420 2.1005 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2631 -1.1080 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1202 -0.8342 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0610 -2.7942 -2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4319 -2.5831 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5744 -3.8007 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1724 -1.3018 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4825 -2.4421 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8918 -2.9593 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1104 -2.6557 2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9078 -3.6146 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9634 -5.6675 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5081 -5.8739 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8935 -7.0958 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5722 -7.6392 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8660 -6.7284 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4823 -6.0656 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7944 -2.3691 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2220 -3.0214 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8931 -2.5205 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8134 -5.1889 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1520 -4.9718 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0406 -2.8847 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5702 -2.0787 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6517 -4.1234 -1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8462 -0.8379 -2.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8731 -2.9317 -2.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7448 -1.7990 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0668 -5.1864 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0639 -6.2588 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5652 -5.4147 3.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1930 -3.4894 4.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6075 -1.3341 3.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3757 -1.1325 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0018 -0.8528 0.0536 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
3 4 1 0 0 0 0
3 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
10 12 1 0 0 0 0
9 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
17 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
22 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 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
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 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
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 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
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
59 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 5 1 0 0 0 0
32 28 1 0 0 0 0
46 42 1 0 0 0 0
69 61 1 0 0 0 0
69 64 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 0 0 0 0
2 77 1 0 0 0 0
3 78 1 6 0 0 0
4 79 1 0 0 0 0
4 80 1 0 0 0 0
4 81 1 0 0 0 0
5 82 1 6 0 0 0
6 83 1 0 0 0 0
9 84 1 6 0 0 0
10 85 1 1 0 0 0
11 86 1 0 0 0 0
11 87 1 0 0 0 0
11 88 1 0 0 0 0
12 89 1 0 0 0 0
12 90 1 0 0 0 0
12 91 1 0 0 0 0
13 92 1 0 0 0 0
16 93 1 6 0 0 0
17 94 1 0 0 0 0
17 95 1 0 0 0 0
18 96 1 0 0 0 0
19 97 1 0 0 0 0
22 98 1 6 0 0 0
23 99 1 0 0 0 0
23100 1 0 0 0 0
24101 1 0 0 0 0
25102 1 0 0 0 0
28103 1 6 0 0 0
29104 1 0 0 0 0
29105 1 0 0 0 0
30106 1 0 0 0 0
30107 1 0 0 0 0
31108 1 0 0 0 0
31109 1 0 0 0 0
35110 1 6 0 0 0
36111 1 6 0 0 0
37112 1 0 0 0 0
37113 1 0 0 0 0
37114 1 0 0 0 0
38115 1 0 0 0 0
38116 1 0 0 0 0
38117 1 0 0 0 0
39118 1 0 0 0 0
42119 1 6 0 0 0
43120 1 0 0 0 0
43121 1 0 0 0 0
44122 1 0 0 0 0
44123 1 0 0 0 0
45124 1 0 0 0 0
45125 1 0 0 0 0
49126 1 1 0 0 0
50127 1 0 0 0 0
50128 1 0 0 0 0
51129 1 0 0 0 0
52130 1 0 0 0 0
55131 1 0 0 0 0
55132 1 0 0 0 0
56133 1 0 0 0 0
59134 1 6 0 0 0
60135 1 0 0 0 0
60136 1 0 0 0 0
62137 1 0 0 0 0
63138 1 0 0 0 0
65139 1 0 0 0 0
66140 1 0 0 0 0
67141 1 0 0 0 0
68142 1 0 0 0 0
70143 1 0 0 0 0
M END
3D MOL for NP0008904 (Anacyclamide B10)
RDKit 3D
143147 0 0 0 0 0 0 0 0999 V2000
7.7968 1.1447 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1822 1.3396 -2.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0405 2.3173 -2.4889 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5291 3.6326 -1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7197 1.8267 -2.0340 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6439 2.7776 -2.0706 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3897 4.0053 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3344 4.9889 -2.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1633 4.4439 -0.1120 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4039 4.8184 0.6711 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0942 5.9576 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9059 5.2528 2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2676 3.5950 0.6367 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0134 3.8293 1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8501 3.5554 2.4095 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1973 4.3606 0.4643 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0258 5.7565 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3970 6.6814 0.8429 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2876 4.5225 1.4115 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4536 3.7592 1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6548 3.1482 2.6459 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5169 3.5477 0.5157 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5032 4.5311 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7174 5.8344 -0.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8403 3.6735 1.1275 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7276 2.6162 1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2136 2.4923 2.5788 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1678 1.5945 0.3961 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9289 2.2612 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2807 2.4992 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3884 1.5554 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1950 0.7354 0.9533 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9906 -0.6126 1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4621 -1.0720 2.3991 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2066 -1.6032 0.4907 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0527 -1.8182 -0.7303 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4750 -2.7769 -1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4865 -2.1750 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9299 -2.7778 1.2645 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4773 -4.0310 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2413 -5.0337 1.1521 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2024 -4.3904 0.1971 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4088 -5.6726 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8892 -6.7996 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5951 -6.1106 1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1577 -4.7734 1.1650 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0750 -3.9980 1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9755 -3.7248 2.8071 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9726 -3.4075 0.7437 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2218 -3.3210 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4672 -4.5647 -1.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1946 -4.2484 0.9780 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4046 -4.2224 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9084 -5.3365 -0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1785 -2.9758 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7515 -3.1302 -1.3944 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3958 -2.1730 -2.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8768 -1.9357 -3.3729 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6063 -1.3795 -1.9078 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7708 -2.3398 -1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6461 -3.3155 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2990 -4.6704 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2899 -5.2567 0.4352 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6203 -4.3374 1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7414 -4.4752 2.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0991 -3.3796 3.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3262 -2.1782 2.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1963 -2.0736 1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8447 -3.1255 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4239 -0.4603 -0.8419 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7506 0.9457 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0787 1.3596 0.3093 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6301 1.9930 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3420 0.2509 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8807 0.8981 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0367 1.6845 -3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9159 0.3542 -2.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9570 2.5249 -3.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0752 3.9583 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1923 5.8850 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7575 6.9062 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9076 6.0641 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0697 5.9895 1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6951 5.7696 2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4821 4.3991 2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6075 -1.3341 3.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3757 -1.1325 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0018 -0.8528 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 5 1 0
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7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
9 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
16 19 1 0
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20 22 1 0
22 23 1 0
23 24 1 0
22 25 1 0
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26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
36 38 1 0
35 39 1 0
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40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
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56 57 1 0
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71 5 1 0
32 28 1 0
46 42 1 0
69 61 1 0
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1 73 1 0
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12 89 1 0
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16 93 1 6
17 94 1 0
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23 99 1 0
23100 1 0
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25102 1 0
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31108 1 0
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60135 1 0
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66140 1 0
67141 1 0
68142 1 0
70143 1 0
M END
3D SDF for NP0008904 (Anacyclamide B10)
Mrv1652307012120293D
143147 0 0 0 0 999 V2000
7.7968 1.1447 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1822 1.3396 -2.4567 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0405 2.3173 -2.4889 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.7197 1.8267 -2.0340 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6439 2.7776 -2.0706 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3897 4.0053 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3344 4.9889 -2.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1633 4.4439 -0.1120 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4039 4.8184 0.6711 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0942 5.9576 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9059 5.2528 2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2676 3.5950 0.6367 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0134 3.8293 1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8501 3.5554 2.4095 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1973 4.3606 0.4643 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0258 5.7565 -0.1067 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3970 6.6814 0.8429 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1946 -4.2484 0.9780 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4046 -4.2224 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9084 -5.3365 -0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1785 -2.9758 -0.0856 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.6063 -1.3795 -1.9078 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.2990 -4.6704 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2899 -5.2567 0.4352 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6203 -4.3374 1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7414 -4.4752 2.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0991 -3.3796 3.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3262 -2.1782 2.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1963 -2.0736 1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8447 -3.1255 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4239 -0.4603 -0.8419 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7506 0.9457 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0787 1.3596 0.3093 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6301 1.9930 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3420 0.2509 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8807 0.8981 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0367 1.6845 -3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9159 0.3542 -2.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9570 2.5249 -3.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1923 5.8850 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7575 6.9062 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9076 6.0641 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0697 5.9895 1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6951 5.7696 2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4821 4.3991 2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6976 2.6179 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
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65139 1 0 0 0 0
66140 1 0 0 0 0
67141 1 0 0 0 0
68142 1 0 0 0 0
70143 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008904
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([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])C1=O)C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C4=C([H])C([H])=C([H])C([H])=C14)C([H])([H])O[H])C([H])([H])C([H])([H])C3([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H71N11O13/c1-7-26(6)39-46(70)52-30(18-27-19-49-29-13-9-8-12-28(27)29)40(64)50-20-36(63)51-33(23-62)47(71)58-16-10-15-35(58)44(68)56-38(25(4)5)48(72)59-17-11-14-34(59)43(67)54-31(21-60)41(65)53-32(22-61)42(66)55-37(24(2)3)45(69)57-39/h8-9,12-13,19,24-26,30-35,37-39,49,60-62H,7,10-11,14-18,20-23H2,1-6H3,(H,50,64)(H,51,63)(H,52,70)(H,53,65)(H,54,67)(H,55,66)(H,56,68)(H,57,69)/t26-,30-,31-,32-,33-,34-,35-,37-,38-,39-/m0/s1
> <INCHI_KEY>
MCCUWDDIGYHSMP-JQDZCNFNSA-N
> <FORMULA>
C48H71N11O13
> <MOLECULAR_WEIGHT>
1010.16
> <EXACT_MASS>
1009.52328139
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
143
> <JCHEM_AVERAGE_POLARIZABILITY>
104.03536936582516
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6S,12S,18S,21S,24S,27S,30S,33S)-21-[(2S)-butan-2-yl]-12,27,30-tris(hydroxymethyl)-18-[(1H-indol-3-yl)methyl]-3,24-bis(propan-2-yl)-1,4,10,13,16,19,22,25,28,31-decaazatricyclo[31.3.0.0^{6,10}]hexatriacontane-2,5,11,14,17,20,23,26,29,32-decone
> <ALOGPS_LOGP>
0.07
> <JCHEM_LOGP>
-3.6672102706666676
> <ALOGPS_LOGS>
-3.31
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.613394984008952
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.22755527624609
> <JCHEM_POLAR_SURFACE_AREA>
349.8999999999999
> <JCHEM_REFRACTIVITY>
255.7827000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.95e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,12S,18S,21S,24S,27S,30S,33S)-21-[(2S)-butan-2-yl]-12,27,30-tris(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-3,24-diisopropyl-1,4,10,13,16,19,22,25,28,31-decaazatricyclo[31.3.0.0^{6,10}]hexatriacontane-2,5,11,14,17,20,23,26,29,32-decone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008904 (Anacyclamide B10)
RDKit 3D
143147 0 0 0 0 0 0 0 0999 V2000
7.7968 1.1447 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1822 1.3396 -2.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0405 2.3173 -2.4889 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5291 3.6326 -1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7197 1.8267 -2.0340 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6439 2.7776 -2.0706 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3897 4.0053 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3344 4.9889 -2.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.4039 4.8184 0.6711 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.9059 5.2528 2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2676 3.5950 0.6367 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0134 3.8293 1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1973 4.3606 0.4643 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.0991 -3.3796 3.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0787 1.3596 0.3093 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6301 1.9930 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7575 6.9062 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9076 6.0641 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0697 5.9895 1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6951 5.7696 2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4821 4.3991 2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6408 6.2051 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 12 1 0
9 13 1 0
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28 29 1 0
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32 33 1 0
33 34 2 0
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43 44 1 0
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46 47 1 0
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50 51 1 0
49 52 1 0
52 53 1 0
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71 5 1 0
32 28 1 0
46 42 1 0
69 61 1 0
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1 75 1 0
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3 78 1 6
4 79 1 0
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6 83 1 0
9 84 1 6
10 85 1 1
11 86 1 0
11 87 1 0
11 88 1 0
12 89 1 0
12 90 1 0
12 91 1 0
13 92 1 0
16 93 1 6
17 94 1 0
17 95 1 0
18 96 1 0
19 97 1 0
22 98 1 6
23 99 1 0
23100 1 0
24101 1 0
25102 1 0
28103 1 6
29104 1 0
29105 1 0
30106 1 0
30107 1 0
31108 1 0
31109 1 0
35110 1 6
36111 1 6
37112 1 0
37113 1 0
37114 1 0
38115 1 0
38116 1 0
38117 1 0
39118 1 0
42119 1 6
43120 1 0
43121 1 0
44122 1 0
44123 1 0
45124 1 0
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49126 1 1
50127 1 0
50128 1 0
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52130 1 0
55131 1 0
55132 1 0
56133 1 0
59134 1 6
60135 1 0
60136 1 0
62137 1 0
63138 1 0
65139 1 0
66140 1 0
67141 1 0
68142 1 0
70143 1 0
M END
PDB for NP0008904 (Anacyclamide B10)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 7.797 1.145 -1.093 0.00 0.00 C+0 HETATM 2 C UNK 0 7.182 1.340 -2.457 0.00 0.00 C+0 HETATM 3 C UNK 0 6.040 2.317 -2.489 0.00 0.00 C+0 HETATM 4 C UNK 0 6.529 3.633 -1.997 0.00 0.00 C+0 HETATM 5 C UNK 0 4.720 1.827 -2.034 0.00 0.00 C+0 HETATM 6 N UNK 0 3.644 2.778 -2.071 0.00 0.00 N+0 HETATM 7 C UNK 0 3.390 4.005 -1.494 0.00 0.00 C+0 HETATM 8 O UNK 0 3.334 4.989 -2.359 0.00 0.00 O+0 HETATM 9 C UNK 0 3.163 4.444 -0.112 0.00 0.00 C+0 HETATM 10 C UNK 0 4.404 4.818 0.671 0.00 0.00 C+0 HETATM 11 C UNK 0 5.094 5.958 -0.014 0.00 0.00 C+0 HETATM 12 C UNK 0 3.906 5.253 2.050 0.00 0.00 C+0 HETATM 13 N UNK 0 2.268 3.595 0.637 0.00 0.00 N+0 HETATM 14 C UNK 0 1.013 3.829 1.158 0.00 0.00 C+0 HETATM 15 O UNK 0 0.850 3.555 2.410 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.197 4.361 0.464 0.00 0.00 C+0 HETATM 17 C UNK 0 0.026 5.757 -0.107 0.00 0.00 C+0 HETATM 18 O UNK 0 0.397 6.681 0.843 0.00 0.00 O+0 HETATM 19 N UNK 0 -1.288 4.523 1.412 0.00 0.00 N+0 HETATM 20 C UNK 0 -2.454 3.759 1.524 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.655 3.148 2.646 0.00 0.00 O+0 HETATM 22 C UNK 0 -3.517 3.548 0.516 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.503 4.531 -0.621 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.717 5.834 -0.179 0.00 0.00 O+0 HETATM 25 N UNK 0 -4.840 3.674 1.127 0.00 0.00 N+0 HETATM 26 C UNK 0 -5.728 2.616 1.396 0.00 0.00 C+0 HETATM 27 O UNK 0 -6.214 2.492 2.579 0.00 0.00 O+0 HETATM 28 C UNK 0 -6.168 1.595 0.396 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.929 2.261 -0.754 0.00 0.00 C+0 HETATM 30 C UNK 0 -8.281 2.499 -0.125 0.00 0.00 C+0 HETATM 31 C UNK 0 -8.388 1.555 1.034 0.00 0.00 C+0 HETATM 32 N UNK 0 -7.195 0.735 0.953 0.00 0.00 N+0 HETATM 33 C UNK 0 -6.991 -0.613 1.326 0.00 0.00 C+0 HETATM 34 O UNK 0 -7.462 -1.072 2.399 0.00 0.00 O+0 HETATM 35 C UNK 0 -6.207 -1.603 0.491 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.053 -1.818 -0.730 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.475 -2.777 -1.734 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.486 -2.175 -0.375 0.00 0.00 C+0 HETATM 39 N UNK 0 -5.930 -2.778 1.264 0.00 0.00 N+0 HETATM 40 C UNK 0 -5.477 -4.031 0.885 0.00 0.00 C+0 HETATM 41 O UNK 0 -6.241 -5.034 1.152 0.00 0.00 O+0 HETATM 42 C UNK 0 -4.202 -4.390 0.197 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.409 -5.673 -0.592 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.889 -6.800 0.234 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.595 -6.111 1.564 0.00 0.00 C+0 HETATM 46 N UNK 0 -3.158 -4.773 1.165 0.00 0.00 N+0 HETATM 47 C UNK 0 -2.075 -3.998 1.548 0.00 0.00 C+0 HETATM 48 O UNK 0 -1.976 -3.725 2.807 0.00 0.00 O+0 HETATM 49 C UNK 0 -0.973 -3.408 0.744 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.222 -3.321 -0.717 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.467 -4.565 -1.316 0.00 0.00 O+0 HETATM 52 N UNK 0 0.195 -4.248 0.978 0.00 0.00 N+0 HETATM 53 C UNK 0 1.405 -4.222 0.266 0.00 0.00 C+0 HETATM 54 O UNK 0 1.908 -5.337 -0.123 0.00 0.00 O+0 HETATM 55 C UNK 0 2.179 -2.976 -0.086 0.00 0.00 C+0 HETATM 56 N UNK 0 2.752 -3.130 -1.394 0.00 0.00 N+0 HETATM 57 C UNK 0 3.396 -2.173 -2.202 0.00 0.00 C+0 HETATM 58 O UNK 0 2.877 -1.936 -3.373 0.00 0.00 O+0 HETATM 59 C UNK 0 4.606 -1.379 -1.908 0.00 0.00 C+0 HETATM 60 C UNK 0 5.771 -2.340 -1.730 0.00 0.00 C+0 HETATM 61 C UNK 0 5.646 -3.316 -0.659 0.00 0.00 C+0 HETATM 62 C UNK 0 5.299 -4.670 -0.770 0.00 0.00 C+0 HETATM 63 N UNK 0 5.290 -5.257 0.435 0.00 0.00 N+0 HETATM 64 C UNK 0 5.620 -4.337 1.356 0.00 0.00 C+0 HETATM 65 C UNK 0 5.741 -4.475 2.720 0.00 0.00 C+0 HETATM 66 C UNK 0 6.099 -3.380 3.482 0.00 0.00 C+0 HETATM 67 C UNK 0 6.326 -2.178 2.863 0.00 0.00 C+0 HETATM 68 C UNK 0 6.196 -2.074 1.494 0.00 0.00 C+0 HETATM 69 C UNK 0 5.845 -3.126 0.692 0.00 0.00 C+0 HETATM 70 N UNK 0 4.424 -0.460 -0.842 0.00 0.00 N+0 HETATM 71 C UNK 0 4.751 0.946 -0.853 0.00 0.00 C+0 HETATM 72 O UNK 0 5.079 1.360 0.309 0.00 0.00 O+0 HETATM 73 H UNK 0 7.630 1.993 -0.399 0.00 0.00 H+0 HETATM 74 H UNK 0 7.342 0.251 -0.639 0.00 0.00 H+0 HETATM 75 H UNK 0 8.881 0.898 -1.187 0.00 0.00 H+0 HETATM 76 H UNK 0 8.037 1.685 -3.114 0.00 0.00 H+0 HETATM 77 H UNK 0 6.916 0.354 -2.891 0.00 0.00 H+0 HETATM 78 H UNK 0 5.957 2.525 -3.640 0.00 0.00 H+0 HETATM 79 H UNK 0 5.999 4.455 -2.484 0.00 0.00 H+0 HETATM 80 H UNK 0 6.661 3.709 -0.918 0.00 0.00 H+0 HETATM 81 H UNK 0 7.591 3.730 -2.395 0.00 0.00 H+0 HETATM 82 H UNK 0 4.454 1.061 -2.873 0.00 0.00 H+0 HETATM 83 H UNK 0 2.819 2.463 -2.727 0.00 0.00 H+0 HETATM 84 H UNK 0 2.618 5.451 -0.133 0.00 0.00 H+0 HETATM 85 H UNK 0 5.075 3.958 0.825 0.00 0.00 H+0 HETATM 86 H UNK 0 6.192 5.885 0.194 0.00 0.00 H+0 HETATM 87 H UNK 0 4.758 6.906 0.479 0.00 0.00 H+0 HETATM 88 H UNK 0 4.908 6.064 -1.082 0.00 0.00 H+0 HETATM 89 H UNK 0 3.070 5.989 1.925 0.00 0.00 H+0 HETATM 90 H UNK 0 4.695 5.770 2.622 0.00 0.00 H+0 HETATM 91 H UNK 0 3.482 4.399 2.597 0.00 0.00 H+0 HETATM 92 H UNK 0 2.698 2.618 0.791 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.539 3.716 -0.342 0.00 0.00 H+0 HETATM 94 H UNK 0 0.565 5.782 -1.044 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.034 6.080 -0.401 0.00 0.00 H+0 HETATM 96 H UNK 0 0.641 6.205 1.678 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.164 5.323 2.105 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.374 2.532 0.095 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.334 4.234 -1.302 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.597 4.505 -1.218 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.349 5.939 0.736 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.136 4.640 1.387 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.305 1.014 0.020 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.003 1.532 -1.569 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.459 3.215 -1.057 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.387 3.540 0.251 0.00 0.00 H+0 HETATM 107 H UNK 0 -9.063 2.335 -0.901 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.332 1.021 0.943 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.442 2.100 2.012 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.263 -1.108 0.168 0.00 0.00 H+0 HETATM 111 H UNK 0 -7.120 -0.834 -1.268 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.061 -2.794 -2.681 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.432 -2.583 -1.976 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.574 -3.801 -1.320 0.00 0.00 H+0 HETATM 115 H UNK 0 -9.172 -1.302 -0.472 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.482 -2.442 0.695 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.892 -2.959 -1.037 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.110 -2.656 2.323 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.908 -3.615 -0.489 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.963 -5.668 -1.584 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.508 -5.874 -0.752 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.894 -7.096 -0.178 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.572 -7.639 0.351 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.866 -6.728 2.069 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.482 -6.066 2.227 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.794 -2.369 1.107 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.222 -3.021 -1.171 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.893 -2.521 -1.052 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.813 -5.189 -0.919 0.00 0.00 H+0 HETATM 130 H UNK 0 0.152 -4.972 1.774 0.00 0.00 H+0 HETATM 131 H UNK 0 3.041 -2.885 0.642 0.00 0.00 H+0 HETATM 132 H UNK 0 1.570 -2.079 0.066 0.00 0.00 H+0 HETATM 133 H UNK 0 2.652 -4.123 -1.809 0.00 0.00 H+0 HETATM 134 H UNK 0 4.846 -0.838 -2.880 0.00 0.00 H+0 HETATM 135 H UNK 0 5.873 -2.932 -2.697 0.00 0.00 H+0 HETATM 136 H UNK 0 6.745 -1.799 -1.625 0.00 0.00 H+0 HETATM 137 H UNK 0 5.067 -5.186 -1.700 0.00 0.00 H+0 HETATM 138 H UNK 0 5.064 -6.259 0.615 0.00 0.00 H+0 HETATM 139 H UNK 0 5.565 -5.415 3.221 0.00 0.00 H+0 HETATM 140 H UNK 0 6.193 -3.489 4.551 0.00 0.00 H+0 HETATM 141 H UNK 0 6.607 -1.334 3.500 0.00 0.00 H+0 HETATM 142 H UNK 0 6.376 -1.133 1.024 0.00 0.00 H+0 HETATM 143 H UNK 0 4.002 -0.853 0.054 0.00 0.00 H+0 CONECT 1 2 73 74 75 CONECT 2 1 3 76 77 CONECT 3 2 4 5 78 CONECT 4 3 79 80 81 CONECT 5 3 6 71 82 CONECT 6 5 7 83 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 84 CONECT 10 9 11 12 85 CONECT 11 10 86 87 88 CONECT 12 10 89 90 91 CONECT 13 9 14 92 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 19 93 CONECT 17 16 18 94 95 CONECT 18 17 96 CONECT 19 16 20 97 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 25 98 CONECT 23 22 24 99 100 CONECT 24 23 101 CONECT 25 22 26 102 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 32 103 CONECT 29 28 30 104 105 CONECT 30 29 31 106 107 CONECT 31 30 32 108 109 CONECT 32 31 33 28 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 39 110 CONECT 36 35 37 38 111 CONECT 37 36 112 113 114 CONECT 38 36 115 116 117 CONECT 39 35 40 118 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 46 119 CONECT 43 42 44 120 121 CONECT 44 43 45 122 123 CONECT 45 44 46 124 125 CONECT 46 45 47 42 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 52 126 CONECT 50 49 51 127 128 CONECT 51 50 129 CONECT 52 49 53 130 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 131 132 CONECT 56 55 57 133 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 70 134 CONECT 60 59 61 135 136 CONECT 61 60 62 69 CONECT 62 61 63 137 CONECT 63 62 64 138 CONECT 64 63 65 69 CONECT 65 64 66 139 CONECT 66 65 67 140 CONECT 67 66 68 141 CONECT 68 67 69 142 CONECT 69 68 61 64 CONECT 70 59 71 143 CONECT 71 70 72 5 CONECT 72 71 CONECT 73 1 CONECT 74 1 CONECT 75 1 CONECT 76 2 CONECT 77 2 CONECT 78 3 CONECT 79 4 CONECT 80 4 CONECT 81 4 CONECT 82 5 CONECT 83 6 CONECT 84 9 CONECT 85 10 CONECT 86 11 CONECT 87 11 CONECT 88 11 CONECT 89 12 CONECT 90 12 CONECT 91 12 CONECT 92 13 CONECT 93 16 CONECT 94 17 CONECT 95 17 CONECT 96 18 CONECT 97 19 CONECT 98 22 CONECT 99 23 CONECT 100 23 CONECT 101 24 CONECT 102 25 CONECT 103 28 CONECT 104 29 CONECT 105 29 CONECT 106 30 CONECT 107 30 CONECT 108 31 CONECT 109 31 CONECT 110 35 CONECT 111 36 CONECT 112 37 CONECT 113 37 CONECT 114 37 CONECT 115 38 CONECT 116 38 CONECT 117 38 CONECT 118 39 CONECT 119 42 CONECT 120 43 CONECT 121 43 CONECT 122 44 CONECT 123 44 CONECT 124 45 CONECT 125 45 CONECT 126 49 CONECT 127 50 CONECT 128 50 CONECT 129 51 CONECT 130 52 CONECT 131 55 CONECT 132 55 CONECT 133 56 CONECT 134 59 CONECT 135 60 CONECT 136 60 CONECT 137 62 CONECT 138 63 CONECT 139 65 CONECT 140 66 CONECT 141 67 CONECT 142 68 CONECT 143 70 MASTER 0 0 0 0 0 0 0 0 143 0 294 0 END SMILES for NP0008904 (Anacyclamide B10)[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([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])C1=O)C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C4=C([H])C([H])=C([H])C([H])=C14)C([H])([H])O[H])C([H])([H])C([H])([H])C3([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H] INCHI for NP0008904 (Anacyclamide B10)InChI=1S/C48H71N11O13/c1-7-26(6)39-46(70)52-30(18-27-19-49-29-13-9-8-12-28(27)29)40(64)50-20-36(63)51-33(23-62)47(71)58-16-10-15-35(58)44(68)56-38(25(4)5)48(72)59-17-11-14-34(59)43(67)54-31(21-60)41(65)53-32(22-61)42(66)55-37(24(2)3)45(69)57-39/h8-9,12-13,19,24-26,30-35,37-39,49,60-62H,7,10-11,14-18,20-23H2,1-6H3,(H,50,64)(H,51,63)(H,52,70)(H,53,65)(H,54,67)(H,55,66)(H,56,68)(H,57,69)/t26-,30-,31-,32-,33-,34-,35-,37-,38-,39-/m0/s1 3D Structure for NP0008904 (Anacyclamide B10) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H71N11O13 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1010.1600 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1009.52328 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6S,12S,18S,21S,24S,27S,30S,33S)-21-[(2S)-butan-2-yl]-12,27,30-tris(hydroxymethyl)-18-[(1H-indol-3-yl)methyl]-3,24-bis(propan-2-yl)-1,4,10,13,16,19,22,25,28,31-decaazatricyclo[31.3.0.0^{6,10}]hexatriacontane-2,5,11,14,17,20,23,26,29,32-decone | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6S,12S,18S,21S,24S,27S,30S,33S)-21-[(2S)-butan-2-yl]-12,27,30-tris(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-3,24-diisopropyl-1,4,10,13,16,19,22,25,28,31-decaazatricyclo[31.3.0.0^{6,10}]hexatriacontane-2,5,11,14,17,20,23,26,29,32-decone | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC1=O)C(C)C)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H71N11O13/c1-7-26(6)39-46(70)52-30(18-27-19-49-29-13-9-8-12-28(27)29)40(64)50-20-36(63)51-33(23-62)47(71)58-16-10-15-35(58)44(68)56-38(25(4)5)48(72)59-17-11-14-34(59)43(67)54-31(21-60)41(65)53-32(22-61)42(66)55-37(24(2)3)45(69)57-39/h8-9,12-13,19,24-26,30-35,37-39,49,60-62H,7,10-11,14-18,20-23H2,1-6H3,(H,50,64)(H,51,63)(H,52,70)(H,53,65)(H,54,67)(H,55,66)(H,56,68)(H,57,69)/t26-,30-,31-,32-,33-,34-,35-,37-,38-,39-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MCCUWDDIGYHSMP-JQDZCNFNSA-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 | NPA028848 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 64849019 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684865 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
