Showing NP-Card for Coeligiosin B (NP0013878)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:10:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:15:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013878 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Coeligiosin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Coeligiosin B is found in Streptomyces and Streptomyces coelicolor. Based on a literature review very few articles have been published on 2-butyl-11-({4-methoxy-1H,1'H-[2,2'-bipyrrole]-5-yl}(5-undecyl-2H-pyrrol-2-ylidene)methyl)-10-azabicyclo[7.2.1]Dodeca-1(11),9(12)-diene. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0013878 (Coeligiosin B)
Mrv1652307042106593D
103107 0 0 0 0 999 V2000
10.2168 -1.6675 -0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7866 -1.8748 0.6158 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7904 -2.0154 1.7113 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9551 -0.8349 2.0278 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1082 -0.3017 0.9390 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3061 0.8679 1.5705 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4268 1.5172 0.5390 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4341 0.5654 -0.0357 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5601 1.2214 -1.0882 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7684 2.3737 -0.5992 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7988 2.1222 0.4952 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7300 1.1641 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4653 1.5140 0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3245 0.3726 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6787 0.3135 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3282 1.5562 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2614 2.1861 -0.9575 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5985 3.3646 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5759 4.3448 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8785 5.5735 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8442 6.1841 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1246 5.3020 -2.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3597 4.2139 -2.0314 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8887 3.5582 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1139 2.4551 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2455 2.2598 1.9489 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1300 3.2462 2.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1295 -1.0433 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8246 -1.5591 -1.8921 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1219 -2.8582 -1.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5970 -3.2765 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6235 -2.1116 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4347 -2.0194 1.3597 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9534 -0.6593 1.7025 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9206 0.0327 0.8717 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3398 -0.3229 0.7496 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1643 -0.2409 2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6895 -2.8480 1.2783 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1138 -3.5731 0.0928 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1075 -3.0511 -1.3143 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6249 -4.1074 -2.2472 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7908 -3.8020 -3.4338 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3050 -3.5713 -3.2227 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6020 -0.7258 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8490 -0.2660 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6642 -2.4526 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4181 -0.6649 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1397 -1.9023 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4848 -1.0091 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4975 -2.7568 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0966 -2.8831 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3074 -2.3590 2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6365 -0.0354 2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3026 -1.0856 2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3935 -1.0490 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7350 0.1402 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0763 1.5760 1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7584 0.4077 2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1329 1.8977 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9568 2.4406 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8310 0.0500 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9918 -0.2373 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2859 1.5273 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9332 0.4569 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4602 3.1865 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2944 2.8484 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3419 3.0819 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4076 1.7842 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6481 1.7910 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3871 5.9625 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2567 7.1590 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8620 5.5047 -2.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3591 3.3719 -2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9248 4.4111 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8431 2.7260 3.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1220 3.7386 3.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3691 3.9993 2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4252 -0.9204 -2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7451 -4.3643 -0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7833 -2.2924 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4035 -0.8158 2.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0758 0.0042 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5517 -0.0438 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8498 1.1424 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6116 -1.2015 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7902 0.5276 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6424 0.7541 2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9754 -0.9955 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4845 -0.3540 2.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5513 -2.4186 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4412 -3.7125 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2743 -3.7194 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8753 -4.6863 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7067 -2.0320 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2234 -2.8116 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3336 -5.0799 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6062 -4.5010 -2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2542 -2.9423 -3.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8842 -4.6591 -4.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7423 -4.4511 -3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9966 -2.9585 -4.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4079 -1.7866 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7410 -0.8871 -0.0060 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
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6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
18 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
15 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
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33 38 1 0 0 0 0
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41 42 1 0 0 0 0
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32 28 2 0 0 0 0
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43 30 1 0 0 0 0
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3 52 1 0 0 0 0
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6 58 1 0 0 0 0
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8 61 1 0 0 0 0
8 62 1 0 0 0 0
9 63 1 0 0 0 0
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10 65 1 0 0 0 0
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11 67 1 0 0 0 0
11 68 1 0 0 0 0
17 69 1 0 0 0 0
20 70 1 0 0 0 0
21 71 1 0 0 0 0
22 72 1 0 0 0 0
23 73 1 0 0 0 0
24 74 1 0 0 0 0
27 75 1 0 0 0 0
27 76 1 0 0 0 0
27 77 1 0 0 0 0
29 78 1 0 0 0 0
31 79 1 0 0 0 0
33 80 1 1 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
37 87 1 0 0 0 0
37 88 1 0 0 0 0
37 89 1 0 0 0 0
38 90 1 0 0 0 0
38 91 1 0 0 0 0
39 92 1 0 0 0 0
39 93 1 0 0 0 0
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40 95 1 0 0 0 0
41 96 1 0 0 0 0
41 97 1 0 0 0 0
42 98 1 0 0 0 0
42 99 1 0 0 0 0
43100 1 0 0 0 0
43101 1 0 0 0 0
44102 1 0 0 0 0
45103 1 0 0 0 0
M END
3D MOL for NP0013878 (Coeligiosin B)
RDKit 3D
103107 0 0 0 0 0 0 0 0999 V2000
10.2168 -1.6675 -0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7866 -1.8748 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7904 -2.0154 1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9551 -0.8349 2.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1082 -0.3017 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3061 0.8679 1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4268 1.5172 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4341 0.5654 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5601 1.2214 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7684 2.3737 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7988 2.1222 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7300 1.1641 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4653 1.5140 0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3245 0.3726 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6787 0.3135 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3282 1.5562 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2614 2.1861 -0.9575 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5985 3.3646 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5759 4.3448 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8785 5.5735 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8442 6.1841 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1246 5.3020 -2.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3597 4.2139 -2.0314 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8887 3.5582 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1139 2.4551 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2455 2.2598 1.9489 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1300 3.2462 2.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1295 -1.0433 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8246 -1.5591 -1.8921 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1219 -2.8582 -1.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5970 -3.2765 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6235 -2.1116 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4347 -2.0194 1.3597 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9534 -0.6593 1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3398 -0.3229 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1643 -0.2409 2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6895 -2.8480 1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1138 -3.5731 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1075 -3.0511 -1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6249 -4.1074 -2.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7908 -3.8020 -3.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3050 -3.5713 -3.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6020 -0.7258 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8490 -0.2660 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6642 -2.4526 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4181 -0.6649 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1397 -1.9023 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4848 -1.0091 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4975 -2.7568 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0966 -2.8831 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3074 -2.3590 2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6365 -0.0354 2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3026 -1.0856 2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3935 -1.0490 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7350 0.1402 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0763 1.5760 1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7584 0.4077 2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1329 1.8977 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9568 2.4406 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8310 0.0500 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9918 -0.2373 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2859 1.5273 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9332 0.4569 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4602 3.1865 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2944 2.8484 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3419 3.0819 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4076 1.7842 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6481 1.7910 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3871 5.9625 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4079 -1.7866 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
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42 99 1 0
43100 1 0
43101 1 0
44102 1 0
45103 1 0
M END
3D SDF for NP0013878 (Coeligiosin B)
Mrv1652307042106593D
103107 0 0 0 0 999 V2000
10.2168 -1.6675 -0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7866 -1.8748 0.6158 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7904 -2.0154 1.7113 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9551 -0.8349 2.0278 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1082 -0.3017 0.9390 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3061 0.8679 1.5705 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4268 1.5172 0.5390 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4341 0.5654 -0.0357 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5601 1.2214 -1.0882 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7684 2.3737 -0.5992 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7988 2.1222 0.4952 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7300 1.1641 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4653 1.5140 0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3245 0.3726 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6787 0.3135 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3282 1.5562 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2614 2.1861 -0.9575 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5985 3.3646 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5759 4.3448 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8785 5.5735 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8442 6.1841 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1246 5.3020 -2.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3597 4.2139 -2.0314 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8887 3.5582 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1139 2.4551 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2455 2.2598 1.9489 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1300 3.2462 2.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1295 -1.0433 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8246 -1.5591 -1.8921 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1219 -2.8582 -1.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5970 -3.2765 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6235 -2.1116 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4347 -2.0194 1.3597 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9534 -0.6593 1.7025 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9206 0.0327 0.8717 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3398 -0.3229 0.7496 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1643 -0.2409 2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6895 -2.8480 1.2783 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1138 -3.5731 0.0928 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1075 -3.0511 -1.3143 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6249 -4.1074 -2.2472 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7908 -3.8020 -3.4338 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3050 -3.5713 -3.2227 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6020 -0.7258 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8490 -0.2660 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6642 -2.4526 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4181 -0.6649 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1397 -1.9023 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4848 -1.0091 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4975 -2.7568 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0966 -2.8831 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3074 -2.3590 2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6365 -0.0354 2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3026 -1.0856 2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3935 -1.0490 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7350 0.1402 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0763 1.5760 1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7584 0.4077 2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1329 1.8977 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9568 2.4406 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8310 0.0500 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9918 -0.2373 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2859 1.5273 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9332 0.4569 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4602 3.1865 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2944 2.8484 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3419 3.0819 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4076 1.7842 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6481 1.7910 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3871 5.9625 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2567 7.1590 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8620 5.5047 -2.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3591 3.3719 -2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9248 4.4111 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8431 2.7260 3.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1220 3.7386 3.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3691 3.9993 2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4252 -0.9204 -2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7451 -4.3643 -0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7833 -2.2924 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4035 -0.8158 2.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0758 0.0042 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5517 -0.0438 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8498 1.1424 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6116 -1.2015 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7902 0.5276 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6424 0.7541 2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9754 -0.9955 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4845 -0.3540 2.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5513 -2.4186 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4412 -3.7125 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2743 -3.7194 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8753 -4.6863 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7067 -2.0320 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2234 -2.8116 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3336 -5.0799 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6062 -4.5010 -2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2542 -2.9423 -3.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8842 -4.6591 -4.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7423 -4.4511 -3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9966 -2.9585 -4.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4079 -1.7866 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7410 -0.8871 -0.0060 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
18 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
15 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
33 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
14 44 1 0 0 0 0
44 45 2 0 0 0 0
45 12 1 0 0 0 0
25 16 2 0 0 0 0
32 28 2 0 0 0 0
23 19 1 0 0 0 0
43 30 1 0 0 0 0
1 46 1 0 0 0 0
1 47 1 0 0 0 0
1 48 1 0 0 0 0
2 49 1 0 0 0 0
2 50 1 0 0 0 0
3 51 1 0 0 0 0
3 52 1 0 0 0 0
4 53 1 0 0 0 0
4 54 1 0 0 0 0
5 55 1 0 0 0 0
5 56 1 0 0 0 0
6 57 1 0 0 0 0
6 58 1 0 0 0 0
7 59 1 0 0 0 0
7 60 1 0 0 0 0
8 61 1 0 0 0 0
8 62 1 0 0 0 0
9 63 1 0 0 0 0
9 64 1 0 0 0 0
10 65 1 0 0 0 0
10 66 1 0 0 0 0
11 67 1 0 0 0 0
11 68 1 0 0 0 0
17 69 1 0 0 0 0
20 70 1 0 0 0 0
21 71 1 0 0 0 0
22 72 1 0 0 0 0
23 73 1 0 0 0 0
24 74 1 0 0 0 0
27 75 1 0 0 0 0
27 76 1 0 0 0 0
27 77 1 0 0 0 0
29 78 1 0 0 0 0
31 79 1 0 0 0 0
33 80 1 1 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
37 87 1 0 0 0 0
37 88 1 0 0 0 0
37 89 1 0 0 0 0
38 90 1 0 0 0 0
38 91 1 0 0 0 0
39 92 1 0 0 0 0
39 93 1 0 0 0 0
40 94 1 0 0 0 0
40 95 1 0 0 0 0
41 96 1 0 0 0 0
41 97 1 0 0 0 0
42 98 1 0 0 0 0
42 99 1 0 0 0 0
43100 1 0 0 0 0
43101 1 0 0 0 0
44102 1 0 0 0 0
45103 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013878
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N1C([H])=C([H])C([H])=C1C1=C([H])C(OC([H])([H])[H])=C(N1[H])C(=C1/N=C(C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])\C1=C2C([H])=C(N1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C40H58N4O/c1-4-6-8-9-10-11-12-13-17-22-31-25-26-35(42-31)38(40-37(45-3)29-36(44-40)34-24-19-27-41-34)39-33-28-32(43-39)23-18-15-14-16-21-30(33)20-7-5-2/h19,24-30,41,43-44H,4-18,20-23H2,1-3H3/b38-35-/t30-/m0/s1
> <INCHI_KEY>
OOHPMURDIUCNIG-UHFFFAOYSA-N
> <FORMULA>
C40H58N4O
> <MOLECULAR_WEIGHT>
610.931
> <EXACT_MASS>
610.461062504
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
103
> <JCHEM_AVERAGE_POLARIZABILITY>
76.90557258939157
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-butyl-11-({4-methoxy-1H,1'H-[2,2'-bipyrrole]-5-yl}[(2Z)-5-undecyl-2H-pyrrol-2-ylidene]methyl)-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene
> <ALOGPS_LOGP>
8.85
> <JCHEM_LOGP>
11.261538385000001
> <ALOGPS_LOGS>
-7.79
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.57633431309522
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.100516664419459
> <JCHEM_PKA_STRONGEST_BASIC>
6.31881952831193
> <JCHEM_POLAR_SURFACE_AREA>
68.96000000000001
> <JCHEM_REFRACTIVITY>
202.15710000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.90e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-butyl-11-({4-methoxy-1H,1'H-[2,2'-bipyrrole]-5-yl}[(2Z)-5-undecylpyrrol-2-ylidene]methyl)-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013878 (Coeligiosin B)
RDKit 3D
103107 0 0 0 0 0 0 0 0999 V2000
10.2168 -1.6675 -0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7866 -1.8748 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7904 -2.0154 1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9551 -0.8349 2.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1082 -0.3017 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3061 0.8679 1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4268 1.5172 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4341 0.5654 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5601 1.2214 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7684 2.3737 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7988 2.1222 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7300 1.1641 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4653 1.5140 0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3245 0.3726 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6787 0.3135 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3282 1.5562 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2614 2.1861 -0.9575 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5985 3.3646 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5759 4.3448 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8785 5.5735 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8442 6.1841 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1246 5.3020 -2.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3597 4.2139 -2.0314 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8887 3.5582 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1139 2.4551 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2455 2.2598 1.9489 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1300 3.2462 2.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1295 -1.0433 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8246 -1.5591 -1.8921 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1219 -2.8582 -1.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5970 -3.2765 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6235 -2.1116 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4347 -2.0194 1.3597 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9534 -0.6593 1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9206 0.0327 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3398 -0.3229 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1643 -0.2409 2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6895 -2.8480 1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1138 -3.5731 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1075 -3.0511 -1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6249 -4.1074 -2.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7908 -3.8020 -3.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3050 -3.5713 -3.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6020 -0.7258 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8490 -0.2660 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6642 -2.4526 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4181 -0.6649 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1397 -1.9023 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4848 -1.0091 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4975 -2.7568 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0966 -2.8831 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3074 -2.3590 2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6365 -0.0354 2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3026 -1.0856 2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3935 -1.0490 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7350 0.1402 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0763 1.5760 1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7584 0.4077 2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1329 1.8977 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9568 2.4406 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8310 0.0500 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9918 -0.2373 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2859 1.5273 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9332 0.4569 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4602 3.1865 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2944 2.8484 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3419 3.0819 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4076 1.7842 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6481 1.7910 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3871 5.9625 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2567 7.1590 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8620 5.5047 -2.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3591 3.3719 -2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9248 4.4111 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8431 2.7260 3.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1220 3.7386 3.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3691 3.9993 2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4252 -0.9204 -2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7451 -4.3643 -0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7833 -2.2924 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4035 -0.8158 2.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0758 0.0042 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5517 -0.0438 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8498 1.1424 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6116 -1.2015 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7902 0.5276 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6424 0.7541 2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9754 -0.9955 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4845 -0.3540 2.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5513 -2.4186 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4412 -3.7125 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2743 -3.7194 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8753 -4.6863 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7067 -2.0320 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2234 -2.8116 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3336 -5.0799 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6062 -4.5010 -2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2542 -2.9423 -3.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8842 -4.6591 -4.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7423 -4.4511 -3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9966 -2.9585 -4.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4079 -1.7866 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7410 -0.8871 -0.0060 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
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
18 24 2 0
24 25 1 0
25 26 1 0
26 27 1 0
15 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
33 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
14 44 1 0
44 45 2 0
45 12 1 0
25 16 2 0
32 28 2 0
23 19 1 0
43 30 1 0
1 46 1 0
1 47 1 0
1 48 1 0
2 49 1 0
2 50 1 0
3 51 1 0
3 52 1 0
4 53 1 0
4 54 1 0
5 55 1 0
5 56 1 0
6 57 1 0
6 58 1 0
7 59 1 0
7 60 1 0
8 61 1 0
8 62 1 0
9 63 1 0
9 64 1 0
10 65 1 0
10 66 1 0
11 67 1 0
11 68 1 0
17 69 1 0
20 70 1 0
21 71 1 0
22 72 1 0
23 73 1 0
24 74 1 0
27 75 1 0
27 76 1 0
27 77 1 0
29 78 1 0
31 79 1 0
33 80 1 1
34 81 1 0
34 82 1 0
35 83 1 0
35 84 1 0
36 85 1 0
36 86 1 0
37 87 1 0
37 88 1 0
37 89 1 0
38 90 1 0
38 91 1 0
39 92 1 0
39 93 1 0
40 94 1 0
40 95 1 0
41 96 1 0
41 97 1 0
42 98 1 0
42 99 1 0
43100 1 0
43101 1 0
44102 1 0
45103 1 0
M END
PDB for NP0013878 (Coeligiosin B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 10.217 -1.668 -0.755 0.00 0.00 C+0 HETATM 2 C UNK 0 10.787 -1.875 0.616 0.00 0.00 C+0 HETATM 3 C UNK 0 9.790 -2.015 1.711 0.00 0.00 C+0 HETATM 4 C UNK 0 8.955 -0.835 2.028 0.00 0.00 C+0 HETATM 5 C UNK 0 8.108 -0.302 0.939 0.00 0.00 C+0 HETATM 6 C UNK 0 7.306 0.868 1.571 0.00 0.00 C+0 HETATM 7 C UNK 0 6.427 1.517 0.539 0.00 0.00 C+0 HETATM 8 C UNK 0 5.434 0.565 -0.036 0.00 0.00 C+0 HETATM 9 C UNK 0 4.560 1.221 -1.088 0.00 0.00 C+0 HETATM 10 C UNK 0 3.768 2.374 -0.599 0.00 0.00 C+0 HETATM 11 C UNK 0 2.799 2.122 0.495 0.00 0.00 C+0 HETATM 12 C UNK 0 1.730 1.164 0.227 0.00 0.00 C+0 HETATM 13 N UNK 0 0.465 1.514 0.153 0.00 0.00 N+0 HETATM 14 C UNK 0 -0.325 0.373 -0.119 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.679 0.314 -0.291 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.328 1.556 -0.178 0.00 0.00 C+0 HETATM 17 N UNK 0 -3.261 2.186 -0.958 0.00 0.00 N+0 HETATM 18 C UNK 0 -3.599 3.365 -0.434 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.576 4.345 -0.947 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.878 5.574 -0.407 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.844 6.184 -1.164 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.125 5.302 -2.178 0.00 0.00 C+0 HETATM 23 N UNK 0 -5.360 4.214 -2.031 0.00 0.00 N+0 HETATM 24 C UNK 0 -2.889 3.558 0.728 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.114 2.455 0.886 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.246 2.260 1.949 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.130 3.246 2.949 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.130 -1.043 -0.627 0.00 0.00 C+0 HETATM 29 N UNK 0 -1.825 -1.559 -1.892 0.00 0.00 N+0 HETATM 30 C UNK 0 -2.122 -2.858 -1.896 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.597 -3.276 -0.688 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.624 -2.112 0.085 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.435 -2.019 1.360 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.953 -0.659 1.702 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.921 0.033 0.872 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.340 -0.323 0.750 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.164 -0.241 2.013 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.689 -2.848 1.278 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.114 -3.573 0.093 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.107 -3.051 -1.314 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.625 -4.107 -2.247 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.791 -3.802 -3.434 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.305 -3.571 -3.223 0.00 0.00 C+0 HETATM 44 C UNK 0 0.602 -0.726 -0.205 0.00 0.00 C+0 HETATM 45 C UNK 0 1.849 -0.266 0.002 0.00 0.00 C+0 HETATM 46 H UNK 0 10.664 -2.453 -1.473 0.00 0.00 H+0 HETATM 47 H UNK 0 10.418 -0.665 -1.189 0.00 0.00 H+0 HETATM 48 H UNK 0 9.140 -1.902 -0.810 0.00 0.00 H+0 HETATM 49 H UNK 0 11.485 -1.009 0.852 0.00 0.00 H+0 HETATM 50 H UNK 0 11.498 -2.757 0.604 0.00 0.00 H+0 HETATM 51 H UNK 0 9.097 -2.883 1.450 0.00 0.00 H+0 HETATM 52 H UNK 0 10.307 -2.359 2.672 0.00 0.00 H+0 HETATM 53 H UNK 0 9.636 -0.035 2.459 0.00 0.00 H+0 HETATM 54 H UNK 0 8.303 -1.086 2.922 0.00 0.00 H+0 HETATM 55 H UNK 0 7.394 -1.049 0.569 0.00 0.00 H+0 HETATM 56 H UNK 0 8.735 0.140 0.128 0.00 0.00 H+0 HETATM 57 H UNK 0 8.076 1.576 1.946 0.00 0.00 H+0 HETATM 58 H UNK 0 6.758 0.408 2.409 0.00 0.00 H+0 HETATM 59 H UNK 0 7.133 1.898 -0.257 0.00 0.00 H+0 HETATM 60 H UNK 0 5.957 2.441 0.939 0.00 0.00 H+0 HETATM 61 H UNK 0 4.831 0.050 0.719 0.00 0.00 H+0 HETATM 62 H UNK 0 5.992 -0.237 -0.593 0.00 0.00 H+0 HETATM 63 H UNK 0 5.286 1.527 -1.900 0.00 0.00 H+0 HETATM 64 H UNK 0 3.933 0.457 -1.546 0.00 0.00 H+0 HETATM 65 H UNK 0 4.460 3.187 -0.224 0.00 0.00 H+0 HETATM 66 H UNK 0 3.294 2.848 -1.502 0.00 0.00 H+0 HETATM 67 H UNK 0 2.342 3.082 0.843 0.00 0.00 H+0 HETATM 68 H UNK 0 3.408 1.784 1.390 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.648 1.791 -1.837 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.387 5.963 0.500 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.257 7.159 -0.956 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.862 5.505 -2.955 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.359 3.372 -2.662 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.925 4.411 1.396 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.843 2.726 3.888 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.122 3.739 3.141 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.369 3.999 2.649 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.425 -0.920 -2.643 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.745 -4.364 -0.338 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.783 -2.292 2.185 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.404 -0.816 2.782 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.076 0.004 2.008 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.552 -0.044 -0.230 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.850 1.142 1.105 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.612 -1.202 0.155 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.790 0.528 0.095 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.642 0.754 2.053 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.975 -0.996 1.993 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.484 -0.354 2.882 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.551 -2.419 1.802 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.441 -3.712 2.043 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.274 -3.719 0.278 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.875 -4.686 0.111 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.707 -2.032 -1.461 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.223 -2.812 -1.619 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.334 -5.080 -1.736 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.606 -4.501 -2.743 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.254 -2.942 -3.955 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.884 -4.659 -4.132 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.742 -4.451 -3.255 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.997 -2.958 -4.090 0.00 0.00 H+0 HETATM 102 H UNK 0 0.408 -1.787 -0.402 0.00 0.00 H+0 HETATM 103 H UNK 0 2.741 -0.887 -0.006 0.00 0.00 H+0 CONECT 1 2 46 47 48 CONECT 2 1 3 49 50 CONECT 3 2 4 51 52 CONECT 4 3 5 53 54 CONECT 5 4 6 55 56 CONECT 6 5 7 57 58 CONECT 7 6 8 59 60 CONECT 8 7 9 61 62 CONECT 9 8 10 63 64 CONECT 10 9 11 65 66 CONECT 11 10 12 67 68 CONECT 12 11 13 45 CONECT 13 12 14 CONECT 14 13 15 44 CONECT 15 14 16 28 CONECT 16 15 17 25 CONECT 17 16 18 69 CONECT 18 17 19 24 CONECT 19 18 20 23 CONECT 20 19 21 70 CONECT 21 20 22 71 CONECT 22 21 23 72 CONECT 23 22 19 73 CONECT 24 18 25 74 CONECT 25 24 26 16 CONECT 26 25 27 CONECT 27 26 75 76 77 CONECT 28 15 29 32 CONECT 29 28 30 78 CONECT 30 29 31 43 CONECT 31 30 32 79 CONECT 32 31 33 28 CONECT 33 32 34 38 80 CONECT 34 33 35 81 82 CONECT 35 34 36 83 84 CONECT 36 35 37 85 86 CONECT 37 36 87 88 89 CONECT 38 33 39 90 91 CONECT 39 38 40 92 93 CONECT 40 39 41 94 95 CONECT 41 40 42 96 97 CONECT 42 41 43 98 99 CONECT 43 42 30 100 101 CONECT 44 14 45 102 CONECT 45 44 12 103 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 2 CONECT 50 2 CONECT 51 3 CONECT 52 3 CONECT 53 4 CONECT 54 4 CONECT 55 5 CONECT 56 5 CONECT 57 6 CONECT 58 6 CONECT 59 7 CONECT 60 7 CONECT 61 8 CONECT 62 8 CONECT 63 9 CONECT 64 9 CONECT 65 10 CONECT 66 10 CONECT 67 11 CONECT 68 11 CONECT 69 17 CONECT 70 20 CONECT 71 21 CONECT 72 22 CONECT 73 23 CONECT 74 24 CONECT 75 27 CONECT 76 27 CONECT 77 27 CONECT 78 29 CONECT 79 31 CONECT 80 33 CONECT 81 34 CONECT 82 34 CONECT 83 35 CONECT 84 35 CONECT 85 36 CONECT 86 36 CONECT 87 37 CONECT 88 37 CONECT 89 37 CONECT 90 38 CONECT 91 38 CONECT 92 39 CONECT 93 39 CONECT 94 40 CONECT 95 40 CONECT 96 41 CONECT 97 41 CONECT 98 42 CONECT 99 42 CONECT 100 43 CONECT 101 43 CONECT 102 44 CONECT 103 45 MASTER 0 0 0 0 0 0 0 0 103 0 214 0 END SMILES for NP0013878 (Coeligiosin B)[H]N1C([H])=C([H])C([H])=C1C1=C([H])C(OC([H])([H])[H])=C(N1[H])C(=C1/N=C(C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])\C1=C2C([H])=C(N1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0013878 (Coeligiosin B)InChI=1S/C40H58N4O/c1-4-6-8-9-10-11-12-13-17-22-31-25-26-35(42-31)38(40-37(45-3)29-36(44-40)34-24-19-27-41-34)39-33-28-32(43-39)23-18-15-14-16-21-30(33)20-7-5-2/h19,24-30,41,43-44H,4-18,20-23H2,1-3H3/b38-35-/t30-/m0/s1 3D Structure for NP0013878 (Coeligiosin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C40H58N4O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 610.9310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 610.46106 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-butyl-11-({4-methoxy-1H,1'H-[2,2'-bipyrrole]-5-yl}[(2Z)-5-undecyl-2H-pyrrol-2-ylidene]methyl)-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-butyl-11-({4-methoxy-1H,1'H-[2,2'-bipyrrole]-5-yl}[(2Z)-5-undecylpyrrol-2-ylidene]methyl)-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCC1=NC(C=C1)=C(C1=C(OC)C=C(N1)C1=CC=CN1)C1=C2C=C(CCCCCCC2CCCC)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C40H58N4O/c1-4-6-8-9-10-11-12-13-17-22-31-25-26-35(42-31)38(40-37(45-3)29-36(44-40)34-24-19-27-41-34)39-33-28-32(43-39)23-18-15-14-16-21-30(33)20-7-5-2/h19,24-30,41,43-44H,4-18,20-23H2,1-3H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OOHPMURDIUCNIG-UHFFFAOYSA-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 | NPA007694 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78434806 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
