Showing NP-Card for Anacyclamide C8 (NP0008908)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:23:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:01:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008908 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Anacyclamide C8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Anacyclamide C8 is found in Anabaena sp. 90. Based on a literature review very few articles have been published on 3-[(3S,6S,9S,12S,15S,18S,21S,26aS)-21-benzyl-6-[(2S)-butan-2-yl]-1,4,7,10,13,16,19-heptahydroxy-15-[(4-hydroxyphenyl)methyl]-12-[(1H-imidazol-5-yl)methyl]-18-(2-methylpropyl)-22-oxo-3-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-9-yl]propanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008908 (Anacyclamide C8)
Mrv1652307012120293D
143147 0 0 0 0 999 V2000
-5.9842 0.7918 3.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7600 0.3903 2.9077 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9357 0.8559 1.4868 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1275 0.2750 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6503 0.8166 0.7509 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7333 1.2247 -0.6341 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8158 2.5263 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8362 2.8359 -1.8130 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7947 3.6186 -0.9924 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6338 4.8412 -0.6037 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3919 4.5481 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8134 6.0604 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1196 3.8366 -2.2506 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7588 3.8120 -2.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3327 2.9710 -3.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2999 4.6680 -1.9707 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1103 6.1289 -2.4562 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5283 5.9031 -3.9132 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7791 5.1028 -3.7557 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6223 4.3898 -2.4954 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5557 3.5705 -1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2680 2.8261 -2.5650 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7907 3.4941 -0.3842 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0725 4.9290 0.1045 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3332 4.9970 1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5901 4.9362 2.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8103 4.9996 3.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7404 5.1295 4.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4531 5.1959 3.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2771 5.1293 2.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8120 2.6053 0.0446 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4858 1.5299 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7367 1.7500 -0.7615 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0234 0.1809 -0.8880 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2785 -0.3804 -2.2059 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5741 -0.6279 -2.8015 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2736 -1.2817 -4.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5635 0.4439 -3.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6312 -0.0486 -0.4450 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9083 -1.2149 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8120 -1.2389 -1.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 -2.4858 0.3289 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5123 -2.7552 0.7882 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6257 -4.0551 1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9886 -5.2036 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0926 -6.4287 1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8319 -6.5221 2.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9410 -7.7533 3.5163 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4682 -5.3746 3.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3665 -4.1708 2.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5239 -3.6125 -0.3618 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1390 -3.8802 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3458 -4.1067 -1.6234 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8286 -3.9318 0.6437 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3106 -4.6955 1.8287 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0587 -6.0821 1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4818 -6.9287 2.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7523 -8.1079 2.0794 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5300 -8.0774 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0988 -6.8117 0.4889 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1146 -4.4678 0.2345 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3754 -4.0921 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0971 -5.0174 1.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0015 -2.7453 0.6371 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4271 -2.5230 -0.7785 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4210 -3.6547 -1.0931 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9208 -3.5382 -2.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8350 -4.4782 -2.9924 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5267 -2.5972 -3.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2011 -1.7117 1.2370 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8651 -0.4332 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6283 -0.2408 0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7192 1.4581 4.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6858 1.3929 3.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5864 -0.0789 4.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7222 -0.7384 2.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8917 0.8490 3.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1889 1.9654 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1008 0.3444 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2327 -0.7924 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0908 0.7420 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0324 1.6767 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7361 0.3927 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1627 3.3743 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3555 4.9746 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7708 3.9646 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6454 5.4903 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3732 4.0644 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9561 6.7497 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2171 6.6508 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7300 5.8918 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7880 4.0323 -3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2015 4.6823 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9303 6.4340 -2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8364 6.7845 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2834 5.3240 -4.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6946 6.8771 -4.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6243 5.8259 -3.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8976 4.3680 -4.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8032 3.2001 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0386 5.2757 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2381 5.5790 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4354 4.8353 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8306 4.9488 3.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8881 5.1813 5.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5949 5.2986 4.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2624 5.1820 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1500 2.8329 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5826 -0.5331 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6913 -1.3731 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6655 0.2331 -2.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0901 -1.4627 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4946 -2.0349 -3.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2217 -1.7006 -4.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8577 -0.4689 -4.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1982 1.4255 -3.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1482 0.1105 -3.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4169 0.4686 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 0.8572 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5123 -2.3811 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8045 -1.9852 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1625 -2.7826 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2214 -5.2310 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3776 -7.3397 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7516 -7.8217 4.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2606 -5.4285 4.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0811 -3.2367 3.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1738 -4.2742 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9466 -2.8524 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1917 -4.7248 2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4622 -4.1492 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5727 -6.6681 3.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6719 -8.9038 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1303 -6.5676 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0565 -5.2460 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9427 -2.7674 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9564 -1.6116 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5659 -2.6531 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2916 -3.6248 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9315 -4.6432 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6159 -5.4851 -2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7158 -4.1521 -3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7993 -2.0646 2.1803 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
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
23 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
34 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 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 2 0 0 0 0
42 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
54 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 2 0 0 0 0
64 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
20 16 1 0 0 0 0
30 25 1 0 0 0 0
50 44 1 0 0 0 0
60 56 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 1 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 1 0 0 0
6 83 1 0 0 0 0
9 84 1 1 0 0 0
10 85 1 6 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 1 0 0 0
17 94 1 0 0 0 0
17 95 1 0 0 0 0
18 96 1 0 0 0 0
18 97 1 0 0 0 0
19 98 1 0 0 0 0
19 99 1 0 0 0 0
23100 1 1 0 0 0
24101 1 0 0 0 0
24102 1 0 0 0 0
26103 1 0 0 0 0
27104 1 0 0 0 0
28105 1 0 0 0 0
29106 1 0 0 0 0
30107 1 0 0 0 0
31108 1 0 0 0 0
34109 1 1 0 0 0
35110 1 0 0 0 0
35111 1 0 0 0 0
36112 1 1 0 0 0
37113 1 0 0 0 0
37114 1 0 0 0 0
37115 1 0 0 0 0
38116 1 0 0 0 0
38117 1 0 0 0 0
38118 1 0 0 0 0
39119 1 0 0 0 0
42120 1 1 0 0 0
43121 1 0 0 0 0
43122 1 0 0 0 0
45123 1 0 0 0 0
46124 1 0 0 0 0
48125 1 0 0 0 0
49126 1 0 0 0 0
50127 1 0 0 0 0
51128 1 0 0 0 0
54129 1 1 0 0 0
55130 1 0 0 0 0
55131 1 0 0 0 0
57132 1 0 0 0 0
59133 1 0 0 0 0
60134 1 0 0 0 0
61135 1 0 0 0 0
64136 1 1 0 0 0
65137 1 0 0 0 0
65138 1 0 0 0 0
66139 1 0 0 0 0
66140 1 0 0 0 0
68141 1 0 0 0 0
68142 1 0 0 0 0
70143 1 0 0 0 0
M END
3D MOL for NP0008908 (Anacyclamide C8)
RDKit 3D
143147 0 0 0 0 0 0 0 0999 V2000
-5.9842 0.7918 3.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7600 0.3903 2.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9357 0.8559 1.4868 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1275 0.2750 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6503 0.8166 0.7509 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7333 1.2247 -0.6341 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8158 2.5263 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8362 2.8359 -1.8130 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7947 3.6186 -0.9924 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6338 4.8412 -0.6037 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3919 4.5481 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8134 6.0604 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1196 3.8366 -2.2506 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7588 3.8120 -2.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3327 2.9710 -3.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2999 4.6680 -1.9707 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1103 6.1289 -2.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5283 5.9031 -3.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7791 5.1028 -3.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6223 4.3898 -2.4954 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5557 3.5705 -1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2680 2.8261 -2.5650 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7907 3.4941 -0.3842 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0725 4.9290 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3332 4.9970 1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5901 4.9362 2.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8103 4.9996 3.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7404 5.1295 4.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4531 5.1959 3.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2771 5.1293 2.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8120 2.6053 0.0446 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4858 1.5299 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7367 1.7500 -0.7615 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0234 0.1809 -0.8880 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2785 -0.3804 -2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5741 -0.6279 -2.8015 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2736 -1.2817 -4.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5635 0.4439 -3.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6312 -0.0486 -0.4450 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9083 -1.2149 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8120 -1.2389 -1.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 -2.4858 0.3289 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5123 -2.7552 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6257 -4.0551 1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9886 -5.2036 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0926 -6.4287 1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8319 -6.5221 2.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9410 -7.7533 3.5163 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4682 -5.3746 3.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3665 -4.1708 2.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5239 -3.6125 -0.3618 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1390 -3.8802 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3458 -4.1067 -1.6234 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8286 -3.9318 0.6437 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3106 -4.6955 1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0587 -6.0821 1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4818 -6.9287 2.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7523 -8.1079 2.0794 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5300 -8.0774 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0988 -6.8117 0.4889 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1146 -4.4678 0.2345 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3754 -4.0921 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0971 -5.0174 1.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0015 -2.7453 0.6371 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4271 -2.5230 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4210 -3.6547 -1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9208 -3.5382 -2.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8350 -4.4782 -2.9924 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5267 -2.5972 -3.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2011 -1.7117 1.2370 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8651 -0.4332 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6283 -0.2408 0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7192 1.4581 4.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6858 1.3929 3.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5864 -0.0789 4.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7222 -0.7384 2.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8917 0.8490 3.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1889 1.9654 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1008 0.3444 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2327 -0.7924 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0908 0.7420 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0324 1.6767 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7361 0.3927 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1627 3.3743 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3555 4.9746 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7708 3.9646 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6454 5.4903 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3732 4.0644 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9561 6.7497 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2171 6.6508 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7300 5.8918 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7880 4.0323 -3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2015 4.6823 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9303 6.4340 -2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8364 6.7845 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2834 5.3240 -4.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6946 6.8771 -4.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6243 5.8259 -3.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8976 4.3680 -4.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8032 3.2001 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0386 5.2757 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2381 5.5790 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4354 4.8353 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8306 4.9488 3.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8881 5.1813 5.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5949 5.2986 4.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2624 5.1820 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1500 2.8329 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5826 -0.5331 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6913 -1.3731 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6655 0.2331 -2.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0901 -1.4627 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4946 -2.0349 -3.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2217 -1.7006 -4.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8577 -0.4689 -4.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1982 1.4255 -3.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1482 0.1105 -3.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4169 0.4686 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 0.8572 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5123 -2.3811 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8045 -1.9852 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1625 -2.7826 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2214 -5.2310 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3776 -7.3397 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7516 -7.8217 4.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2606 -5.4285 4.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0811 -3.2367 3.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1738 -4.2742 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9466 -2.8524 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1917 -4.7248 2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4622 -4.1492 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5727 -6.6681 3.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6719 -8.9038 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1303 -6.5676 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0565 -5.2460 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9427 -2.7674 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9564 -1.6116 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5659 -2.6531 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2916 -3.6248 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9315 -4.6432 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6159 -5.4851 -2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7158 -4.1521 -3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7993 -2.0646 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 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
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
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
23 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
36 38 1 0
34 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 2 0
47 48 1 0
47 49 1 0
49 50 2 0
42 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
59 60 1 0
54 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
67 69 2 0
64 70 1 0
70 71 1 0
71 72 2 0
71 5 1 0
20 16 1 0
30 25 1 0
50 44 1 0
60 56 1 0
1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 0
2 77 1 0
3 78 1 1
4 79 1 0
4 80 1 0
4 81 1 0
5 82 1 1
6 83 1 0
9 84 1 1
10 85 1 6
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 1
17 94 1 0
17 95 1 0
18 96 1 0
18 97 1 0
19 98 1 0
19 99 1 0
23100 1 1
24101 1 0
24102 1 0
26103 1 0
27104 1 0
28105 1 0
29106 1 0
30107 1 0
31108 1 0
34109 1 1
35110 1 0
35111 1 0
36112 1 1
37113 1 0
37114 1 0
37115 1 0
38116 1 0
38117 1 0
38118 1 0
39119 1 0
42120 1 1
43121 1 0
43122 1 0
45123 1 0
46124 1 0
48125 1 0
49126 1 0
50127 1 0
51128 1 0
54129 1 1
55130 1 0
55131 1 0
57132 1 0
59133 1 0
60134 1 0
61135 1 0
64136 1 1
65137 1 0
65138 1 0
66139 1 0
66140 1 0
68141 1 0
68142 1 0
70143 1 0
M END
3D SDF for NP0008908 (Anacyclamide C8)
Mrv1652307012120293D
143147 0 0 0 0 999 V2000
-5.9842 0.7918 3.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7600 0.3903 2.9077 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9357 0.8559 1.4868 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1275 0.2750 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6503 0.8166 0.7509 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7333 1.2247 -0.6341 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8158 2.5263 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8362 2.8359 -1.8130 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7947 3.6186 -0.9924 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6338 4.8412 -0.6037 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3919 4.5481 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8134 6.0604 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1196 3.8366 -2.2506 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7588 3.8120 -2.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3327 2.9710 -3.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2999 4.6680 -1.9707 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1103 6.1289 -2.4562 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5283 5.9031 -3.9132 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7791 5.1028 -3.7557 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6223 4.3898 -2.4954 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5557 3.5705 -1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2680 2.8261 -2.5650 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7907 3.4941 -0.3842 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0725 4.9290 0.1045 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3332 4.9970 1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5901 4.9362 2.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8103 4.9996 3.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7404 5.1295 4.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4531 5.1959 3.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2771 5.1293 2.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8120 2.6053 0.0446 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4858 1.5299 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7367 1.7500 -0.7615 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0234 0.1809 -0.8880 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2785 -0.3804 -2.2059 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5741 -0.6279 -2.8015 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2736 -1.2817 -4.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5635 0.4439 -3.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6312 -0.0486 -0.4450 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9083 -1.2149 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8120 -1.2389 -1.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 -2.4858 0.3289 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5123 -2.7552 0.7882 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6257 -4.0551 1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9886 -5.2036 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0926 -6.4287 1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8319 -6.5221 2.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9410 -7.7533 3.5163 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4682 -5.3746 3.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3665 -4.1708 2.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5239 -3.6125 -0.3618 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1390 -3.8802 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3458 -4.1067 -1.6234 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8286 -3.9318 0.6437 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3106 -4.6955 1.8287 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0587 -6.0821 1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4818 -6.9287 2.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7523 -8.1079 2.0794 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5300 -8.0774 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0988 -6.8117 0.4889 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1146 -4.4678 0.2345 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3754 -4.0921 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0971 -5.0174 1.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0015 -2.7453 0.6371 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4271 -2.5230 -0.7785 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4210 -3.6547 -1.0931 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9208 -3.5382 -2.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8350 -4.4782 -2.9924 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5267 -2.5972 -3.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2011 -1.7117 1.2370 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8651 -0.4332 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6283 -0.2408 0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7192 1.4581 4.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6858 1.3929 3.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5864 -0.0789 4.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7222 -0.7384 2.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8917 0.8490 3.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1889 1.9654 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1008 0.3444 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2327 -0.7924 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0908 0.7420 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0324 1.6767 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7361 0.3927 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1627 3.3743 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3555 4.9746 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7708 3.9646 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6454 5.4903 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3732 4.0644 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9561 6.7497 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2171 6.6508 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7300 5.8918 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7880 4.0323 -3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2015 4.6823 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9303 6.4340 -2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8364 6.7845 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2834 5.3240 -4.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6946 6.8771 -4.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6243 5.8259 -3.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8976 4.3680 -4.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8032 3.2001 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0386 5.2757 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2381 5.5790 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4354 4.8353 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8306 4.9488 3.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8881 5.1813 5.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5949 5.2986 4.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2624 5.1820 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1500 2.8329 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5826 -0.5331 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6913 -1.3731 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6655 0.2331 -2.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0901 -1.4627 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4946 -2.0349 -3.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2217 -1.7006 -4.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8577 -0.4689 -4.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1982 1.4255 -3.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1482 0.1105 -3.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4169 0.4686 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 0.8572 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5123 -2.3811 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8045 -1.9852 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1625 -2.7826 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2214 -5.2310 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3776 -7.3397 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7516 -7.8217 4.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2606 -5.4285 4.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0811 -3.2367 3.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1738 -4.2742 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9466 -2.8524 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1917 -4.7248 2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4622 -4.1492 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5727 -6.6681 3.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6719 -8.9038 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1303 -6.5676 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0565 -5.2460 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9427 -2.7674 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9564 -1.6116 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5659 -2.6531 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2916 -3.6248 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9315 -4.6432 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6159 -5.4851 -2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7158 -4.1521 -3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7993 -2.0646 2.1803 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
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
23 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
34 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 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 2 0 0 0 0
42 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
54 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 2 0 0 0 0
64 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
20 16 1 0 0 0 0
30 25 1 0 0 0 0
50 44 1 0 0 0 0
60 56 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 1 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 1 0 0 0
6 83 1 0 0 0 0
9 84 1 1 0 0 0
10 85 1 6 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 1 0 0 0
17 94 1 0 0 0 0
17 95 1 0 0 0 0
18 96 1 0 0 0 0
18 97 1 0 0 0 0
19 98 1 0 0 0 0
19 99 1 0 0 0 0
23100 1 1 0 0 0
24101 1 0 0 0 0
24102 1 0 0 0 0
26103 1 0 0 0 0
27104 1 0 0 0 0
28105 1 0 0 0 0
29106 1 0 0 0 0
30107 1 0 0 0 0
31108 1 0 0 0 0
34109 1 1 0 0 0
35110 1 0 0 0 0
35111 1 0 0 0 0
36112 1 1 0 0 0
37113 1 0 0 0 0
37114 1 0 0 0 0
37115 1 0 0 0 0
38116 1 0 0 0 0
38117 1 0 0 0 0
38118 1 0 0 0 0
39119 1 0 0 0 0
42120 1 1 0 0 0
43121 1 0 0 0 0
43122 1 0 0 0 0
45123 1 0 0 0 0
46124 1 0 0 0 0
48125 1 0 0 0 0
49126 1 0 0 0 0
50127 1 0 0 0 0
51128 1 0 0 0 0
54129 1 1 0 0 0
55130 1 0 0 0 0
55131 1 0 0 0 0
57132 1 0 0 0 0
59133 1 0 0 0 0
60134 1 0 0 0 0
61135 1 0 0 0 0
64136 1 1 0 0 0
65137 1 0 0 0 0
65138 1 0 0 0 0
66139 1 0 0 0 0
66140 1 0 0 0 0
68141 1 0 0 0 0
68142 1 0 0 0 0
70143 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008908
> <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@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[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])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H71N11O10/c1-7-30(6)43-50(71)55-35(19-20-41(52)64)44(65)58-38(25-33-26-53-27-54-33)47(68)57-37(23-32-15-17-34(63)18-16-32)46(67)56-36(22-28(2)3)45(66)59-39(24-31-12-9-8-10-13-31)51(72)62-21-11-14-40(62)48(69)60-42(29(4)5)49(70)61-43/h8-10,12-13,15-18,26-30,35-40,42-43,63H,7,11,14,19-25H2,1-6H3,(H2,52,64)(H,53,54)(H,55,71)(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,69)(H,61,70)/t30-,35-,36-,37-,38-,39-,40-,42-,43-/m0/s1
> <INCHI_KEY>
FQIGKVHTFVHDQG-NXJJEAEESA-N
> <FORMULA>
C51H71N11O10
> <MOLECULAR_WEIGHT>
998.196
> <EXACT_MASS>
997.53853753
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
143
> <JCHEM_AVERAGE_POLARIZABILITY>
106.22210135284402
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3S,6S,9S,12S,15S,18S,21S,26aS)-21-benzyl-6-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-12-[(1H-imidazol-5-yl)methyl]-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octaoxo-3-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-9-yl]propanamide
> <ALOGPS_LOGP>
2.04
> <JCHEM_LOGP>
0.5323329603333308
> <ALOGPS_LOGS>
-4.42
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.499038845043682
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499362681963104
> <JCHEM_PKA_STRONGEST_BASIC>
6.742255207279855
> <JCHEM_POLAR_SURFACE_AREA>
316.00999999999993
> <JCHEM_REFRACTIVITY>
263.7273000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.84e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6S,9S,12S,15S,18S,21S,26aS)-21-benzyl-6-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-12-(3H-imidazol-4-ylmethyl)-3-isopropyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octaoxo-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-9-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008908 (Anacyclamide C8)
RDKit 3D
143147 0 0 0 0 0 0 0 0999 V2000
-5.9842 0.7918 3.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7600 0.3903 2.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9357 0.8559 1.4868 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1275 0.2750 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6503 0.8166 0.7509 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7333 1.2247 -0.6341 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8158 2.5263 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8362 2.8359 -1.8130 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7947 3.6186 -0.9924 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6338 4.8412 -0.6037 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3919 4.5481 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8134 6.0604 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1196 3.8366 -2.2506 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7588 3.8120 -2.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3327 2.9710 -3.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2999 4.6680 -1.9707 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1103 6.1289 -2.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5283 5.9031 -3.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7791 5.1028 -3.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6223 4.3898 -2.4954 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5557 3.5705 -1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2680 2.8261 -2.5650 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7907 3.4941 -0.3842 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0725 4.9290 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3332 4.9970 1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5901 4.9362 2.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8103 4.9996 3.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7404 5.1295 4.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4531 5.1959 3.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2771 5.1293 2.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8120 2.6053 0.0446 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4858 1.5299 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7367 1.7500 -0.7615 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0234 0.1809 -0.8880 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2785 -0.3804 -2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5741 -0.6279 -2.8015 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2736 -1.2817 -4.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5635 0.4439 -3.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6312 -0.0486 -0.4450 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9083 -1.2149 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8120 -1.2389 -1.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 -2.4858 0.3289 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5123 -2.7552 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6257 -4.0551 1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9886 -5.2036 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0926 -6.4287 1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8319 -6.5221 2.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9410 -7.7533 3.5163 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4682 -5.3746 3.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3665 -4.1708 2.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5239 -3.6125 -0.3618 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1390 -3.8802 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3458 -4.1067 -1.6234 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8286 -3.9318 0.6437 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3106 -4.6955 1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0587 -6.0821 1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4818 -6.9287 2.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7523 -8.1079 2.0794 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5300 -8.0774 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0988 -6.8117 0.4889 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1146 -4.4678 0.2345 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3754 -4.0921 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0971 -5.0174 1.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0015 -2.7453 0.6371 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4271 -2.5230 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4210 -3.6547 -1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9208 -3.5382 -2.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8350 -4.4782 -2.9924 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5267 -2.5972 -3.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2011 -1.7117 1.2370 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8651 -0.4332 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6283 -0.2408 0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7192 1.4581 4.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6858 1.3929 3.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5864 -0.0789 4.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7222 -0.7384 2.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8917 0.8490 3.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1889 1.9654 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1008 0.3444 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2327 -0.7924 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0908 0.7420 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0324 1.6767 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7361 0.3927 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1627 3.3743 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3555 4.9746 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7708 3.9646 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6454 5.4903 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3732 4.0644 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9561 6.7497 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2171 6.6508 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7300 5.8918 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7880 4.0323 -3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2015 4.6823 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9303 6.4340 -2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8364 6.7845 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2834 5.3240 -4.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6946 6.8771 -4.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6243 5.8259 -3.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8976 4.3680 -4.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8032 3.2001 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0386 5.2757 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2381 5.5790 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4354 4.8353 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8306 4.9488 3.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8881 5.1813 5.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5949 5.2986 4.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2624 5.1820 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1500 2.8329 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5826 -0.5331 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6913 -1.3731 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6655 0.2331 -2.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0901 -1.4627 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4946 -2.0349 -3.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2217 -1.7006 -4.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8577 -0.4689 -4.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1982 1.4255 -3.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1482 0.1105 -3.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4169 0.4686 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 0.8572 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5123 -2.3811 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8045 -1.9852 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1625 -2.7826 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2214 -5.2310 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3776 -7.3397 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7516 -7.8217 4.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2606 -5.4285 4.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0811 -3.2367 3.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1738 -4.2742 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9466 -2.8524 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1917 -4.7248 2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4622 -4.1492 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5727 -6.6681 3.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6719 -8.9038 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1303 -6.5676 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0565 -5.2460 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9427 -2.7674 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9564 -1.6116 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5659 -2.6531 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2916 -3.6248 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9315 -4.6432 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6159 -5.4851 -2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7158 -4.1521 -3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7993 -2.0646 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 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
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
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
23 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
36 38 1 0
34 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 2 0
47 48 1 0
47 49 1 0
49 50 2 0
42 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
59 60 1 0
54 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
67 69 2 0
64 70 1 0
70 71 1 0
71 72 2 0
71 5 1 0
20 16 1 0
30 25 1 0
50 44 1 0
60 56 1 0
1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 0
2 77 1 0
3 78 1 1
4 79 1 0
4 80 1 0
4 81 1 0
5 82 1 1
6 83 1 0
9 84 1 1
10 85 1 6
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 1
17 94 1 0
17 95 1 0
18 96 1 0
18 97 1 0
19 98 1 0
19 99 1 0
23100 1 1
24101 1 0
24102 1 0
26103 1 0
27104 1 0
28105 1 0
29106 1 0
30107 1 0
31108 1 0
34109 1 1
35110 1 0
35111 1 0
36112 1 1
37113 1 0
37114 1 0
37115 1 0
38116 1 0
38117 1 0
38118 1 0
39119 1 0
42120 1 1
43121 1 0
43122 1 0
45123 1 0
46124 1 0
48125 1 0
49126 1 0
50127 1 0
51128 1 0
54129 1 1
55130 1 0
55131 1 0
57132 1 0
59133 1 0
60134 1 0
61135 1 0
64136 1 1
65137 1 0
65138 1 0
66139 1 0
66140 1 0
68141 1 0
68142 1 0
70143 1 0
M END
PDB for NP0008908 (Anacyclamide C8)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 -5.984 0.792 3.709 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.760 0.390 2.908 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.936 0.856 1.487 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.128 0.275 0.816 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.650 0.817 0.751 0.00 0.00 C+0 HETATM 6 N UNK 0 -3.733 1.225 -0.634 0.00 0.00 N+0 HETATM 7 C UNK 0 -3.816 2.526 -1.148 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.836 2.836 -1.813 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.795 3.619 -0.992 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.634 4.841 -0.604 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.392 4.548 0.697 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.813 6.060 -0.321 0.00 0.00 C+0 HETATM 13 N UNK 0 -2.120 3.837 -2.251 0.00 0.00 N+0 HETATM 14 C UNK 0 -0.759 3.812 -2.555 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.333 2.971 -3.434 0.00 0.00 O+0 HETATM 16 C UNK 0 0.300 4.668 -1.971 0.00 0.00 C+0 HETATM 17 C UNK 0 0.110 6.129 -2.456 0.00 0.00 C+0 HETATM 18 C UNK 0 0.528 5.903 -3.913 0.00 0.00 C+0 HETATM 19 C UNK 0 1.779 5.103 -3.756 0.00 0.00 C+0 HETATM 20 N UNK 0 1.622 4.390 -2.495 0.00 0.00 N+0 HETATM 21 C UNK 0 2.556 3.571 -1.842 0.00 0.00 C+0 HETATM 22 O UNK 0 3.268 2.826 -2.565 0.00 0.00 O+0 HETATM 23 C UNK 0 2.791 3.494 -0.384 0.00 0.00 C+0 HETATM 24 C UNK 0 3.072 4.929 0.105 0.00 0.00 C+0 HETATM 25 C UNK 0 3.333 4.997 1.560 0.00 0.00 C+0 HETATM 26 C UNK 0 4.590 4.936 2.111 0.00 0.00 C+0 HETATM 27 C UNK 0 4.810 5.000 3.462 0.00 0.00 C+0 HETATM 28 C UNK 0 3.740 5.130 4.318 0.00 0.00 C+0 HETATM 29 C UNK 0 2.453 5.196 3.822 0.00 0.00 C+0 HETATM 30 C UNK 0 2.277 5.129 2.470 0.00 0.00 C+0 HETATM 31 N UNK 0 3.812 2.605 0.045 0.00 0.00 N+0 HETATM 32 C UNK 0 4.486 1.530 -0.521 0.00 0.00 C+0 HETATM 33 O UNK 0 5.737 1.750 -0.762 0.00 0.00 O+0 HETATM 34 C UNK 0 4.023 0.181 -0.888 0.00 0.00 C+0 HETATM 35 C UNK 0 4.279 -0.380 -2.206 0.00 0.00 C+0 HETATM 36 C UNK 0 5.574 -0.628 -2.801 0.00 0.00 C+0 HETATM 37 C UNK 0 5.274 -1.282 -4.193 0.00 0.00 C+0 HETATM 38 C UNK 0 6.564 0.444 -3.030 0.00 0.00 C+0 HETATM 39 N UNK 0 2.631 -0.049 -0.445 0.00 0.00 N+0 HETATM 40 C UNK 0 1.908 -1.215 -0.388 0.00 0.00 C+0 HETATM 41 O UNK 0 0.812 -1.239 -1.087 0.00 0.00 O+0 HETATM 42 C UNK 0 2.125 -2.486 0.329 0.00 0.00 C+0 HETATM 43 C UNK 0 3.512 -2.755 0.788 0.00 0.00 C+0 HETATM 44 C UNK 0 3.626 -4.055 1.517 0.00 0.00 C+0 HETATM 45 C UNK 0 3.989 -5.204 0.861 0.00 0.00 C+0 HETATM 46 C UNK 0 4.093 -6.429 1.524 0.00 0.00 C+0 HETATM 47 C UNK 0 3.832 -6.522 2.872 0.00 0.00 C+0 HETATM 48 O UNK 0 3.941 -7.753 3.516 0.00 0.00 O+0 HETATM 49 C UNK 0 3.468 -5.375 3.535 0.00 0.00 C+0 HETATM 50 C UNK 0 3.366 -4.171 2.879 0.00 0.00 C+0 HETATM 51 N UNK 0 1.524 -3.612 -0.362 0.00 0.00 N+0 HETATM 52 C UNK 0 0.139 -3.880 -0.451 0.00 0.00 C+0 HETATM 53 O UNK 0 -0.346 -4.107 -1.623 0.00 0.00 O+0 HETATM 54 C UNK 0 -0.829 -3.932 0.644 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.311 -4.696 1.829 0.00 0.00 C+0 HETATM 56 C UNK 0 0.059 -6.082 1.602 0.00 0.00 C+0 HETATM 57 C UNK 0 0.482 -6.929 2.618 0.00 0.00 C+0 HETATM 58 N UNK 0 0.752 -8.108 2.079 0.00 0.00 N+0 HETATM 59 C UNK 0 0.530 -8.077 0.774 0.00 0.00 C+0 HETATM 60 N UNK 0 0.099 -6.812 0.489 0.00 0.00 N+0 HETATM 61 N UNK 0 -2.115 -4.468 0.235 0.00 0.00 N+0 HETATM 62 C UNK 0 -3.375 -4.092 0.684 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.097 -5.017 1.206 0.00 0.00 O+0 HETATM 64 C UNK 0 -4.002 -2.745 0.637 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.427 -2.523 -0.779 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.421 -3.655 -1.093 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.921 -3.538 -2.476 0.00 0.00 C+0 HETATM 68 N UNK 0 -6.835 -4.478 -2.992 0.00 0.00 N+0 HETATM 69 O UNK 0 -5.527 -2.597 -3.189 0.00 0.00 O+0 HETATM 70 N UNK 0 -3.201 -1.712 1.237 0.00 0.00 N+0 HETATM 71 C UNK 0 -2.865 -0.433 0.859 0.00 0.00 C+0 HETATM 72 O UNK 0 -1.628 -0.241 0.527 0.00 0.00 O+0 HETATM 73 H UNK 0 -5.719 1.458 4.554 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.686 1.393 3.066 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.586 -0.079 4.043 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.722 -0.738 2.966 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.892 0.849 3.387 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.189 1.965 1.603 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.101 0.344 -0.287 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.233 -0.792 1.081 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.091 0.742 1.176 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.032 1.677 1.219 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.736 0.393 -1.318 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.163 3.374 -0.148 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.356 4.975 -1.425 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.771 3.965 1.400 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.645 5.490 1.223 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.373 4.064 0.467 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.956 6.750 -1.204 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.217 6.651 0.540 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.730 5.892 -0.229 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.788 4.032 -3.066 0.00 0.00 H+0 HETATM 93 H UNK 0 0.202 4.682 -0.902 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.930 6.434 -2.425 0.00 0.00 H+0 HETATM 95 H UNK 0 0.836 6.785 -1.985 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.283 5.324 -4.429 0.00 0.00 H+0 HETATM 97 H UNK 0 0.695 6.877 -4.424 0.00 0.00 H+0 HETATM 98 H UNK 0 2.624 5.826 -3.748 0.00 0.00 H+0 HETATM 99 H UNK 0 1.898 4.368 -4.602 0.00 0.00 H+0 HETATM 100 H UNK 0 1.803 3.200 0.076 0.00 0.00 H+0 HETATM 101 H UNK 0 4.039 5.276 -0.373 0.00 0.00 H+0 HETATM 102 H UNK 0 2.238 5.579 -0.139 0.00 0.00 H+0 HETATM 103 H UNK 0 5.435 4.835 1.454 0.00 0.00 H+0 HETATM 104 H UNK 0 5.831 4.949 3.883 0.00 0.00 H+0 HETATM 105 H UNK 0 3.888 5.181 5.391 0.00 0.00 H+0 HETATM 106 H UNK 0 1.595 5.299 4.494 0.00 0.00 H+0 HETATM 107 H UNK 0 1.262 5.182 2.091 0.00 0.00 H+0 HETATM 108 H UNK 0 4.150 2.833 1.063 0.00 0.00 H+0 HETATM 109 H UNK 0 4.583 -0.533 -0.155 0.00 0.00 H+0 HETATM 110 H UNK 0 3.691 -1.373 -2.235 0.00 0.00 H+0 HETATM 111 H UNK 0 3.666 0.233 -2.958 0.00 0.00 H+0 HETATM 112 H UNK 0 6.090 -1.463 -2.254 0.00 0.00 H+0 HETATM 113 H UNK 0 4.495 -2.035 -3.963 0.00 0.00 H+0 HETATM 114 H UNK 0 6.222 -1.701 -4.543 0.00 0.00 H+0 HETATM 115 H UNK 0 4.858 -0.469 -4.801 0.00 0.00 H+0 HETATM 116 H UNK 0 6.198 1.426 -3.330 0.00 0.00 H+0 HETATM 117 H UNK 0 7.148 0.111 -3.972 0.00 0.00 H+0 HETATM 118 H UNK 0 7.417 0.469 -2.288 0.00 0.00 H+0 HETATM 119 H UNK 0 2.150 0.857 -0.134 0.00 0.00 H+0 HETATM 120 H UNK 0 1.512 -2.381 1.281 0.00 0.00 H+0 HETATM 121 H UNK 0 3.805 -1.985 1.523 0.00 0.00 H+0 HETATM 122 H UNK 0 4.162 -2.783 -0.124 0.00 0.00 H+0 HETATM 123 H UNK 0 4.221 -5.231 -0.191 0.00 0.00 H+0 HETATM 124 H UNK 0 4.378 -7.340 1.018 0.00 0.00 H+0 HETATM 125 H UNK 0 3.752 -7.822 4.492 0.00 0.00 H+0 HETATM 126 H UNK 0 3.261 -5.428 4.585 0.00 0.00 H+0 HETATM 127 H UNK 0 3.081 -3.237 3.371 0.00 0.00 H+0 HETATM 128 H UNK 0 2.174 -4.274 -0.839 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.947 -2.852 0.968 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.192 -4.725 2.558 0.00 0.00 H+0 HETATM 131 H UNK 0 0.462 -4.149 2.417 0.00 0.00 H+0 HETATM 132 H UNK 0 0.573 -6.668 3.660 0.00 0.00 H+0 HETATM 133 H UNK 0 0.672 -8.904 0.107 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.130 -6.568 -0.493 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.057 -5.246 -0.496 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.943 -2.767 1.242 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.956 -1.612 -1.003 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.566 -2.653 -1.467 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.292 -3.625 -0.410 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.931 -4.643 -0.939 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.616 -5.485 -2.907 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.716 -4.152 -3.451 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.799 -2.065 2.180 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 20 93 CONECT 17 16 18 94 95 CONECT 18 17 19 96 97 CONECT 19 18 20 98 99 CONECT 20 19 21 16 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 31 100 CONECT 24 23 25 101 102 CONECT 25 24 26 30 CONECT 26 25 27 103 CONECT 27 26 28 104 CONECT 28 27 29 105 CONECT 29 28 30 106 CONECT 30 29 25 107 CONECT 31 23 32 108 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 39 109 CONECT 35 34 36 110 111 CONECT 36 35 37 38 112 CONECT 37 36 113 114 115 CONECT 38 36 116 117 118 CONECT 39 34 40 119 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 51 120 CONECT 43 42 44 121 122 CONECT 44 43 45 50 CONECT 45 44 46 123 CONECT 46 45 47 124 CONECT 47 46 48 49 CONECT 48 47 125 CONECT 49 47 50 126 CONECT 50 49 44 127 CONECT 51 42 52 128 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 61 129 CONECT 55 54 56 130 131 CONECT 56 55 57 60 CONECT 57 56 58 132 CONECT 58 57 59 CONECT 59 58 60 133 CONECT 60 59 56 134 CONECT 61 54 62 135 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 70 136 CONECT 65 64 66 137 138 CONECT 66 65 67 139 140 CONECT 67 66 68 69 CONECT 68 67 141 142 CONECT 69 67 CONECT 70 64 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 18 CONECT 98 19 CONECT 99 19 CONECT 100 23 CONECT 101 24 CONECT 102 24 CONECT 103 26 CONECT 104 27 CONECT 105 28 CONECT 106 29 CONECT 107 30 CONECT 108 31 CONECT 109 34 CONECT 110 35 CONECT 111 35 CONECT 112 36 CONECT 113 37 CONECT 114 37 CONECT 115 37 CONECT 116 38 CONECT 117 38 CONECT 118 38 CONECT 119 39 CONECT 120 42 CONECT 121 43 CONECT 122 43 CONECT 123 45 CONECT 124 46 CONECT 125 48 CONECT 126 49 CONECT 127 50 CONECT 128 51 CONECT 129 54 CONECT 130 55 CONECT 131 55 CONECT 132 57 CONECT 133 59 CONECT 134 60 CONECT 135 61 CONECT 136 64 CONECT 137 65 CONECT 138 65 CONECT 139 66 CONECT 140 66 CONECT 141 68 CONECT 142 68 CONECT 143 70 MASTER 0 0 0 0 0 0 0 0 143 0 294 0 END SMILES for NP0008908 (Anacyclamide C8)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([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@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[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])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H] INCHI for NP0008908 (Anacyclamide C8)InChI=1S/C51H71N11O10/c1-7-30(6)43-50(71)55-35(19-20-41(52)64)44(65)58-38(25-33-26-53-27-54-33)47(68)57-37(23-32-15-17-34(63)18-16-32)46(67)56-36(22-28(2)3)45(66)59-39(24-31-12-9-8-10-13-31)51(72)62-21-11-14-40(62)48(69)60-42(29(4)5)49(70)61-43/h8-10,12-13,15-18,26-30,35-40,42-43,63H,7,11,14,19-25H2,1-6H3,(H2,52,64)(H,53,54)(H,55,71)(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,69)(H,61,70)/t30-,35-,36-,37-,38-,39-,40-,42-,43-/m0/s1 3D Structure for NP0008908 (Anacyclamide C8) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H71N11O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 998.1960 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 997.53854 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3S,6S,9S,12S,15S,18S,21S,26aS)-21-benzyl-6-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-12-[(1H-imidazol-5-yl)methyl]-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octaoxo-3-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-9-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3S,6S,9S,12S,15S,18S,21S,26aS)-21-benzyl-6-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-12-(3H-imidazol-4-ylmethyl)-3-isopropyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octaoxo-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-9-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H71N11O10/c1-7-30(6)43-50(71)55-35(19-20-41(52)64)44(65)58-38(25-33-26-53-27-54-33)47(68)57-37(23-32-15-17-34(63)18-16-32)46(67)56-36(22-28(2)3)45(66)59-39(24-31-12-9-8-10-13-31)51(72)62-21-11-14-40(62)48(69)60-42(29(4)5)49(70)61-43/h8-10,12-13,15-18,26-30,35-40,42-43,63H,7,11,14,19-25H2,1-6H3,(H2,52,64)(H,53,54)(H,55,71)(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,69)(H,61,70)/t30-,35-,36-,37-,38-,39-,40-,42-,43-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FQIGKVHTFVHDQG-NXJJEAEESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028852 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 64849020 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684869 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
