Showing NP-Card for U 106305 (NP0038376)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:05:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:11:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0038376 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | U 106305 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | U 106305 is found in Streptomyces sp. UC11136. U 106305 was first documented in 1995 (Kuo, M. S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0038376 (U 106305)
Mrv1652306202123053D
71 76 0 0 0 0 999 V2000
-0.6253 -3.4317 -1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9508 -3.7631 -0.7559 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1357 -5.2790 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0268 -3.1531 0.6521 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0039 -1.7047 0.6313 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1394 -0.9691 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2483 -1.4494 0.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8830 0.4913 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8711 1.3601 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7121 2.8172 0.0540 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3652 3.6068 -1.0452 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8754 3.3926 -1.0739 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8527 4.5059 -0.8800 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8903 5.5725 0.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8828 4.4619 0.2895 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6199 4.6577 0.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3572 5.1795 -1.0461 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4263 3.7128 -0.7199 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6916 3.0007 -0.2614 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5727 3.4136 0.8846 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6958 2.1968 1.0289 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2581 0.7850 1.1510 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5849 -0.1167 -0.0119 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3869 -0.4200 0.8405 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4215 -1.5614 1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4244 -2.8562 1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4775 -3.9955 2.3209 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3105 -4.2551 3.2411 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5589 -5.1672 2.0716 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0430 -6.5590 2.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5898 -3.8726 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2258 -3.8202 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4943 -2.3505 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7622 -3.3525 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1087 -5.7249 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3486 -5.7469 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1014 -5.5306 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9461 -3.4753 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1800 -3.4801 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1176 -1.2432 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8786 0.8430 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8726 0.9746 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6693 3.2950 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9645 3.0848 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7349 4.5971 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5448 2.6708 -1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4515 4.8588 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5334 6.5611 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7161 5.5808 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1207 3.7203 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0766 4.9448 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7929 5.4800 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2414 5.7828 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8243 3.0805 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2473 2.5758 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3147 4.2979 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6412 3.2633 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8312 2.3519 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9284 0.6778 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4018 0.2331 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4647 -0.7454 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4125 -0.2257 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4385 -1.3257 2.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4167 -3.0957 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4699 -4.2076 2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5292 -4.6173 4.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4497 -3.5975 3.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8642 -5.1196 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1971 -7.2230 2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7372 -6.6235 3.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5579 -6.9261 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
15 14 1 0 0 0 0
16 18 1 0 0 0 0
16 17 1 0 0 0 0
18 17 1 0 0 0 0
6 8 1 0 0 0 0
19 20 1 0 0 0 0
21 20 1 0 0 0 0
18 19 1 0 0 0 0
22 23 1 0 0 0 0
24 23 1 0 0 0 0
10 12 1 0 0 0 0
27 26 1 0 0 0 0
19 21 1 0 0 0 0
27 29 1 0 0 0 0
5 6 1 0 0 0 0
29 30 1 0 0 0 0
21 22 1 0 0 0 0
27 28 1 0 0 0 0
29 28 1 0 0 0 0
12 13 1 0 0 0 0
5 4 1 0 0 0 0
22 24 1 0 0 0 0
4 2 1 0 0 0 0
8 9 2 0 0 0 0
2 1 1 0 0 0 0
24 25 1 0 0 0 0
2 3 1 0 0 0 0
13 15 1 0 0 0 0
24 62 1 6 0 0 0
25 26 2 0 0 0 0
19 55 1 6 0 0 0
18 54 1 6 0 0 0
6 7 2 0 0 0 0
13 47 1 6 0 0 0
15 16 1 0 0 0 0
12 46 1 6 0 0 0
10 11 1 0 0 0 0
15 50 1 1 0 0 0
12 11 1 0 0 0 0
16 51 1 1 0 0 0
21 58 1 1 0 0 0
13 14 1 0 0 0 0
22 59 1 1 0 0 0
10 9 1 0 0 0 0
5 40 1 0 0 0 0
8 41 1 0 0 0 0
9 42 1 0 0 0 0
10 43 1 1 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
27 65 1 1 0 0 0
29 68 1 6 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
4 38 1 0 0 0 0
4 39 1 0 0 0 0
2 34 1 6 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
1 33 1 0 0 0 0
3 35 1 0 0 0 0
3 36 1 0 0 0 0
3 37 1 0 0 0 0
M END
3D MOL for NP0038376 (U 106305)
RDKit 3D
71 76 0 0 0 0 0 0 0 0999 V2000
-0.6253 -3.4317 -1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9508 -3.7631 -0.7559 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1357 -5.2790 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0268 -3.1531 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0039 -1.7047 0.6313 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1394 -0.9691 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2483 -1.4494 0.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8830 0.4913 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8711 1.3601 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7121 2.8172 0.0540 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3652 3.6068 -1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8754 3.3926 -1.0739 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8527 4.5059 -0.8800 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8903 5.5725 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8828 4.4619 0.2895 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6199 4.6577 0.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3572 5.1795 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 3.7128 -0.7199 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6916 3.0007 -0.2614 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5727 3.4136 0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6958 2.1968 1.0289 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2581 0.7850 1.1510 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5849 -0.1167 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3869 -0.4200 0.8405 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4215 -1.5614 1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4244 -2.8562 1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4775 -3.9955 2.3209 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3105 -4.2551 3.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5589 -5.1672 2.0716 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0430 -6.5590 2.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5898 -3.8726 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2258 -3.8202 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4943 -2.3505 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7622 -3.3525 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1087 -5.7249 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3486 -5.7469 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1014 -5.5306 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9461 -3.4753 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1800 -3.4801 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1176 -1.2432 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8786 0.8430 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8726 0.9746 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6693 3.2950 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9645 3.0848 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7349 4.5971 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5448 2.6708 -1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4515 4.8588 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5334 6.5611 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7161 5.5808 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1207 3.7203 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0766 4.9448 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7929 5.4800 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2414 5.7828 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8243 3.0805 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2473 2.5758 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3147 4.2979 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6412 3.2633 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8312 2.3519 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9284 0.6778 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4018 0.2331 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4647 -0.7454 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4125 -0.2257 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4385 -1.3257 2.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4167 -3.0957 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4699 -4.2076 2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5292 -4.6173 4.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4497 -3.5975 3.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8642 -5.1196 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1971 -7.2230 2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7372 -6.6235 3.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5579 -6.9261 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
15 14 1 0
16 18 1 0
16 17 1 0
18 17 1 0
6 8 1 0
19 20 1 0
21 20 1 0
18 19 1 0
22 23 1 0
24 23 1 0
10 12 1 0
27 26 1 0
19 21 1 0
27 29 1 0
5 6 1 0
29 30 1 0
21 22 1 0
27 28 1 0
29 28 1 0
12 13 1 0
5 4 1 0
22 24 1 0
4 2 1 0
8 9 2 0
2 1 1 0
24 25 1 0
2 3 1 0
13 15 1 0
24 62 1 6
25 26 2 0
19 55 1 6
18 54 1 6
6 7 2 0
13 47 1 6
15 16 1 0
12 46 1 6
10 11 1 0
15 50 1 1
12 11 1 0
16 51 1 1
21 58 1 1
13 14 1 0
22 59 1 1
10 9 1 0
5 40 1 0
8 41 1 0
9 42 1 0
10 43 1 1
25 63 1 0
26 64 1 0
11 44 1 0
11 45 1 0
14 48 1 0
14 49 1 0
17 52 1 0
17 53 1 0
20 56 1 0
20 57 1 0
23 60 1 0
23 61 1 0
27 65 1 1
29 68 1 6
30 69 1 0
30 70 1 0
30 71 1 0
28 66 1 0
28 67 1 0
4 38 1 0
4 39 1 0
2 34 1 6
1 31 1 0
1 32 1 0
1 33 1 0
3 35 1 0
3 36 1 0
3 37 1 0
M END
3D SDF for NP0038376 (U 106305)
Mrv1652306202123053D
71 76 0 0 0 0 999 V2000
-0.6253 -3.4317 -1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9508 -3.7631 -0.7559 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1357 -5.2790 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0268 -3.1531 0.6521 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0039 -1.7047 0.6313 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1394 -0.9691 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2483 -1.4494 0.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8830 0.4913 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8711 1.3601 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7121 2.8172 0.0540 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3652 3.6068 -1.0452 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8754 3.3926 -1.0739 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8527 4.5059 -0.8800 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8903 5.5725 0.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8828 4.4619 0.2895 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6199 4.6577 0.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3572 5.1795 -1.0461 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4263 3.7128 -0.7199 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6916 3.0007 -0.2614 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5727 3.4136 0.8846 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6958 2.1968 1.0289 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2581 0.7850 1.1510 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5849 -0.1167 -0.0119 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3869 -0.4200 0.8405 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4215 -1.5614 1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4244 -2.8562 1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4775 -3.9955 2.3209 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3105 -4.2551 3.2411 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5589 -5.1672 2.0716 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0430 -6.5590 2.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5898 -3.8726 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2258 -3.8202 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4943 -2.3505 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7622 -3.3525 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1087 -5.7249 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3486 -5.7469 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1014 -5.5306 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9461 -3.4753 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1800 -3.4801 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1176 -1.2432 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8786 0.8430 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8726 0.9746 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6693 3.2950 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9645 3.0848 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7349 4.5971 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5448 2.6708 -1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4515 4.8588 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5334 6.5611 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7161 5.5808 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1207 3.7203 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0766 4.9448 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7929 5.4800 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2414 5.7828 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8243 3.0805 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2473 2.5758 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3147 4.2979 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6412 3.2633 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8312 2.3519 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9284 0.6778 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4018 0.2331 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4647 -0.7454 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4125 -0.2257 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4385 -1.3257 2.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4167 -3.0957 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4699 -4.2076 2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5292 -4.6173 4.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4497 -3.5975 3.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8642 -5.1196 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1971 -7.2230 2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7372 -6.6235 3.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5579 -6.9261 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
15 14 1 0 0 0 0
16 18 1 0 0 0 0
16 17 1 0 0 0 0
18 17 1 0 0 0 0
6 8 1 0 0 0 0
19 20 1 0 0 0 0
21 20 1 0 0 0 0
18 19 1 0 0 0 0
22 23 1 0 0 0 0
24 23 1 0 0 0 0
10 12 1 0 0 0 0
27 26 1 0 0 0 0
19 21 1 0 0 0 0
27 29 1 0 0 0 0
5 6 1 0 0 0 0
29 30 1 0 0 0 0
21 22 1 0 0 0 0
27 28 1 0 0 0 0
29 28 1 0 0 0 0
12 13 1 0 0 0 0
5 4 1 0 0 0 0
22 24 1 0 0 0 0
4 2 1 0 0 0 0
8 9 2 0 0 0 0
2 1 1 0 0 0 0
24 25 1 0 0 0 0
2 3 1 0 0 0 0
13 15 1 0 0 0 0
24 62 1 6 0 0 0
25 26 2 0 0 0 0
19 55 1 6 0 0 0
18 54 1 6 0 0 0
6 7 2 0 0 0 0
13 47 1 6 0 0 0
15 16 1 0 0 0 0
12 46 1 6 0 0 0
10 11 1 0 0 0 0
15 50 1 1 0 0 0
12 11 1 0 0 0 0
16 51 1 1 0 0 0
21 58 1 1 0 0 0
13 14 1 0 0 0 0
22 59 1 1 0 0 0
10 9 1 0 0 0 0
5 40 1 0 0 0 0
8 41 1 0 0 0 0
9 42 1 0 0 0 0
10 43 1 1 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
27 65 1 1 0 0 0
29 68 1 6 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
4 38 1 0 0 0 0
4 39 1 0 0 0 0
2 34 1 6 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
1 33 1 0 0 0 0
3 35 1 0 0 0 0
3 36 1 0 0 0 0
3 37 1 0 0 0 0
M END
> <DATABASE_ID>
NP0038376
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N(C(=O)C(\[H])=C(/[H])[C@]1([H])C([H])([H])[C@@]1([H])[C@@]1([H])C([H])([H])[C@]1([H])[C@]1([H])C([H])([H])[C@@]1([H])[C@@]1([H])C([H])([H])[C@]1([H])[C@]1([H])C([H])([H])[C@@]1([H])C(\[H])=C(/[H])[C@@]1([H])C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C28H41NO/c1-15(2)14-29-28(30)7-6-19-10-21(19)23-12-25(23)27-13-26(27)24-11-22(24)20-9-18(20)5-4-17-8-16(17)3/h4-7,15-27H,8-14H2,1-3H3,(H,29,30)/b5-4+,7-6+/t16-,17-,18+,19+,20+,21+,22+,23+,24-,25-,26-,27-/m0/s1
> <INCHI_KEY>
SZYJBOHZBFNTMP-LABIILOWSA-N
> <FORMULA>
C28H41NO
> <MOLECULAR_WEIGHT>
407.642
> <EXACT_MASS>
407.318814944
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
71
> <JCHEM_AVERAGE_POLARIZABILITY>
50.25077233428203
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-3-[(1S,2R)-2-[(1S,1'R,2S,2'R)-2'-[(1S,1'R,2S,2'S)-2'-[(E)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-[1,1'-bi(cyclopropane)]-2-yl]-[1,1'-bi(cyclopropane)]-2-yl]cyclopropyl]-N-(2-methylpropyl)prop-2-enamide
> <ALOGPS_LOGP>
4.25
> <JCHEM_LOGP>
5.437120318666668
> <ALOGPS_LOGS>
-6.79
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.107280274969533
> <JCHEM_PKA_STRONGEST_BASIC>
-0.03259759307239318
> <JCHEM_POLAR_SURFACE_AREA>
29.1
> <JCHEM_REFRACTIVITY>
125.12259999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.60e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[(1S,2R)-2-[(1S,1'R,2S,2'R)-2'-[(1S,1'R,2S,2'S)-2'-[(E)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-[1,1'-bi(cyclopropane)]-2-yl]-[1,1'-bi(cyclopropane)]-2-yl]cyclopropyl]-N-(2-methylpropyl)prop-2-enamide
> <JCHEM_VEBER_RULE>
1
$$$$
3D-SDF for NP0038376 (U 106305)
RDKit 3D
71 76 0 0 0 0 0 0 0 0999 V2000
-0.6253 -3.4317 -1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9508 -3.7631 -0.7559 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1357 -5.2790 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0268 -3.1531 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0039 -1.7047 0.6313 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1394 -0.9691 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2483 -1.4494 0.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8830 0.4913 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8711 1.3601 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7121 2.8172 0.0540 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3652 3.6068 -1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8754 3.3926 -1.0739 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8527 4.5059 -0.8800 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8903 5.5725 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8828 4.4619 0.2895 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6199 4.6577 0.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3572 5.1795 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 3.7128 -0.7199 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6916 3.0007 -0.2614 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5727 3.4136 0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6958 2.1968 1.0289 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2581 0.7850 1.1510 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5849 -0.1167 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3869 -0.4200 0.8405 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4215 -1.5614 1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4244 -2.8562 1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4775 -3.9955 2.3209 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3105 -4.2551 3.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5589 -5.1672 2.0716 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0430 -6.5590 2.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5898 -3.8726 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2258 -3.8202 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4943 -2.3505 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7622 -3.3525 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1087 -5.7249 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3486 -5.7469 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1014 -5.5306 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9461 -3.4753 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1800 -3.4801 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1176 -1.2432 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8786 0.8430 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8726 0.9746 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6693 3.2950 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9645 3.0848 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7349 4.5971 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5448 2.6708 -1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4515 4.8588 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5334 6.5611 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7161 5.5808 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1207 3.7203 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0766 4.9448 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7929 5.4800 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2414 5.7828 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8243 3.0805 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2473 2.5758 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3147 4.2979 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6412 3.2633 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8312 2.3519 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9284 0.6778 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4018 0.2331 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4647 -0.7454 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4125 -0.2257 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4385 -1.3257 2.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4167 -3.0957 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4699 -4.2076 2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5292 -4.6173 4.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4497 -3.5975 3.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8642 -5.1196 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1971 -7.2230 2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7372 -6.6235 3.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5579 -6.9261 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
15 14 1 0
16 18 1 0
16 17 1 0
18 17 1 0
6 8 1 0
19 20 1 0
21 20 1 0
18 19 1 0
22 23 1 0
24 23 1 0
10 12 1 0
27 26 1 0
19 21 1 0
27 29 1 0
5 6 1 0
29 30 1 0
21 22 1 0
27 28 1 0
29 28 1 0
12 13 1 0
5 4 1 0
22 24 1 0
4 2 1 0
8 9 2 0
2 1 1 0
24 25 1 0
2 3 1 0
13 15 1 0
24 62 1 6
25 26 2 0
19 55 1 6
18 54 1 6
6 7 2 0
13 47 1 6
15 16 1 0
12 46 1 6
10 11 1 0
15 50 1 1
12 11 1 0
16 51 1 1
21 58 1 1
13 14 1 0
22 59 1 1
10 9 1 0
5 40 1 0
8 41 1 0
9 42 1 0
10 43 1 1
25 63 1 0
26 64 1 0
11 44 1 0
11 45 1 0
14 48 1 0
14 49 1 0
17 52 1 0
17 53 1 0
20 56 1 0
20 57 1 0
23 60 1 0
23 61 1 0
27 65 1 1
29 68 1 6
30 69 1 0
30 70 1 0
30 71 1 0
28 66 1 0
28 67 1 0
4 38 1 0
4 39 1 0
2 34 1 6
1 31 1 0
1 32 1 0
1 33 1 0
3 35 1 0
3 36 1 0
3 37 1 0
M END
PDB for NP0038376 (U 106305)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -0.625 -3.432 -1.445 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.951 -3.763 -0.756 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.136 -5.279 -0.680 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.027 -3.153 0.652 0.00 0.00 C+0 HETATM 5 N UNK 0 -2.004 -1.705 0.631 0.00 0.00 N+0 HETATM 6 C UNK 0 -3.139 -0.969 0.393 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.248 -1.449 0.201 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.883 0.491 0.378 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.871 1.360 0.108 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.712 2.817 0.054 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.365 3.607 -1.045 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.875 3.393 -1.074 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.853 4.506 -0.880 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.890 5.572 0.182 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.883 4.462 0.290 0.00 0.00 C+0 HETATM 16 C UNK 0 0.620 4.658 0.157 0.00 0.00 C+0 HETATM 17 C UNK 0 1.357 5.180 -1.046 0.00 0.00 C+0 HETATM 18 C UNK 0 1.426 3.713 -0.720 0.00 0.00 C+0 HETATM 19 C UNK 0 2.692 3.001 -0.261 0.00 0.00 C+0 HETATM 20 C UNK 0 3.573 3.414 0.885 0.00 0.00 C+0 HETATM 21 C UNK 0 2.696 2.197 1.029 0.00 0.00 C+0 HETATM 22 C UNK 0 3.258 0.785 1.151 0.00 0.00 C+0 HETATM 23 C UNK 0 3.585 -0.117 -0.012 0.00 0.00 C+0 HETATM 24 C UNK 0 2.387 -0.420 0.841 0.00 0.00 C+0 HETATM 25 C UNK 0 2.422 -1.561 1.758 0.00 0.00 C+0 HETATM 26 C UNK 0 2.424 -2.856 1.401 0.00 0.00 C+0 HETATM 27 C UNK 0 2.478 -3.995 2.321 0.00 0.00 C+0 HETATM 28 C UNK 0 1.311 -4.255 3.241 0.00 0.00 C+0 HETATM 29 C UNK 0 1.559 -5.167 2.072 0.00 0.00 C+0 HETATM 30 C UNK 0 2.043 -6.559 2.296 0.00 0.00 C+0 HETATM 31 H UNK 0 -0.590 -3.873 -2.447 0.00 0.00 H+0 HETATM 32 H UNK 0 0.226 -3.820 -0.877 0.00 0.00 H+0 HETATM 33 H UNK 0 -0.494 -2.350 -1.556 0.00 0.00 H+0 HETATM 34 H UNK 0 -2.762 -3.353 -1.370 0.00 0.00 H+0 HETATM 35 H UNK 0 -2.109 -5.725 -1.680 0.00 0.00 H+0 HETATM 36 H UNK 0 -1.349 -5.747 -0.079 0.00 0.00 H+0 HETATM 37 H UNK 0 -3.101 -5.531 -0.229 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.946 -3.475 1.155 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.180 -3.480 1.264 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.118 -1.243 0.782 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.879 0.843 0.575 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.873 0.975 -0.083 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.669 3.295 1.028 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.965 3.085 -1.783 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.735 4.597 -0.805 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.545 2.671 -1.825 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.452 4.859 -1.831 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.533 6.561 -0.084 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.716 5.581 0.883 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.121 3.720 1.056 0.00 0.00 H+0 HETATM 51 H UNK 0 1.077 4.945 1.105 0.00 0.00 H+0 HETATM 52 H UNK 0 0.793 5.480 -1.920 0.00 0.00 H+0 HETATM 53 H UNK 0 2.241 5.783 -0.873 0.00 0.00 H+0 HETATM 54 H UNK 0 0.824 3.080 -1.377 0.00 0.00 H+0 HETATM 55 H UNK 0 3.247 2.576 -1.099 0.00 0.00 H+0 HETATM 56 H UNK 0 3.315 4.298 1.454 0.00 0.00 H+0 HETATM 57 H UNK 0 4.641 3.263 0.776 0.00 0.00 H+0 HETATM 58 H UNK 0 1.831 2.352 1.678 0.00 0.00 H+0 HETATM 59 H UNK 0 3.928 0.678 2.006 0.00 0.00 H+0 HETATM 60 H UNK 0 3.402 0.233 -1.020 0.00 0.00 H+0 HETATM 61 H UNK 0 4.465 -0.745 0.074 0.00 0.00 H+0 HETATM 62 H UNK 0 1.413 -0.226 0.402 0.00 0.00 H+0 HETATM 63 H UNK 0 2.438 -1.326 2.821 0.00 0.00 H+0 HETATM 64 H UNK 0 2.417 -3.096 0.339 0.00 0.00 H+0 HETATM 65 H UNK 0 3.470 -4.208 2.709 0.00 0.00 H+0 HETATM 66 H UNK 0 1.529 -4.617 4.240 0.00 0.00 H+0 HETATM 67 H UNK 0 0.450 -3.598 3.198 0.00 0.00 H+0 HETATM 68 H UNK 0 0.864 -5.120 1.241 0.00 0.00 H+0 HETATM 69 H UNK 0 1.197 -7.223 2.499 0.00 0.00 H+0 HETATM 70 H UNK 0 2.737 -6.624 3.140 0.00 0.00 H+0 HETATM 71 H UNK 0 2.558 -6.926 1.403 0.00 0.00 H+0 CONECT 1 2 31 32 33 CONECT 2 4 1 3 34 CONECT 3 2 35 36 37 CONECT 4 5 2 38 39 CONECT 5 6 4 40 CONECT 6 8 5 7 CONECT 7 6 CONECT 8 6 9 41 CONECT 9 8 10 42 CONECT 10 12 11 9 43 CONECT 11 10 12 44 45 CONECT 12 10 13 46 11 CONECT 13 12 15 47 14 CONECT 14 15 13 48 49 CONECT 15 14 13 16 50 CONECT 16 18 17 15 51 CONECT 17 16 18 52 53 CONECT 18 16 17 19 54 CONECT 19 20 18 21 55 CONECT 20 19 21 56 57 CONECT 21 20 19 22 58 CONECT 22 23 21 24 59 CONECT 23 22 24 60 61 CONECT 24 23 22 25 62 CONECT 25 24 26 63 CONECT 26 27 25 64 CONECT 27 26 29 28 65 CONECT 28 27 29 66 67 CONECT 29 27 30 28 68 CONECT 30 29 69 70 71 CONECT 31 1 CONECT 32 1 CONECT 33 1 CONECT 34 2 CONECT 35 3 CONECT 36 3 CONECT 37 3 CONECT 38 4 CONECT 39 4 CONECT 40 5 CONECT 41 8 CONECT 42 9 CONECT 43 10 CONECT 44 11 CONECT 45 11 CONECT 46 12 CONECT 47 13 CONECT 48 14 CONECT 49 14 CONECT 50 15 CONECT 51 16 CONECT 52 17 CONECT 53 17 CONECT 54 18 CONECT 55 19 CONECT 56 20 CONECT 57 20 CONECT 58 21 CONECT 59 22 CONECT 60 23 CONECT 61 23 CONECT 62 24 CONECT 63 25 CONECT 64 26 CONECT 65 27 CONECT 66 28 CONECT 67 28 CONECT 68 29 CONECT 69 30 CONECT 70 30 CONECT 71 30 MASTER 0 0 0 0 0 0 0 0 71 0 152 0 END SMILES for NP0038376 (U 106305)[H]N(C(=O)C(\[H])=C(/[H])[C@]1([H])C([H])([H])[C@@]1([H])[C@@]1([H])C([H])([H])[C@]1([H])[C@]1([H])C([H])([H])[C@@]1([H])[C@@]1([H])C([H])([H])[C@]1([H])[C@]1([H])C([H])([H])[C@@]1([H])C(\[H])=C(/[H])[C@@]1([H])C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0038376 (U 106305)InChI=1S/C28H41NO/c1-15(2)14-29-28(30)7-6-19-10-21(19)23-12-25(23)27-13-26(27)24-11-22(24)20-9-18(20)5-4-17-8-16(17)3/h4-7,15-27H,8-14H2,1-3H3,(H,29,30)/b5-4+,7-6+/t16-,17-,18+,19+,20+,21+,22+,23+,24-,25-,26-,27-/m0/s1 3D Structure for NP0038376 (U 106305) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C28H41NO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 407.6420 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 407.31881 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2E)-3-[(1S,2R)-2-[(1S,1'R,2S,2'R)-2'-[(1S,1'R,2S,2'S)-2'-[(E)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-[1,1'-bi(cyclopropane)]-2-yl]-[1,1'-bi(cyclopropane)]-2-yl]cyclopropyl]-N-(2-methylpropyl)prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2E)-3-[(1S,2R)-2-[(1S,1'R,2S,2'R)-2'-[(1S,1'R,2S,2'S)-2'-[(E)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-[1,1'-bi(cyclopropane)]-2-yl]-[1,1'-bi(cyclopropane)]-2-yl]cyclopropyl]-N-(2-methylpropyl)prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]N(C(=O)C(\[H])=C(/[H])[C@]1([H])C([H])([H])[C@@]1([H])[C@@]1([H])C([H])([H])[C@]1([H])[C@]1([H])C([H])([H])[C@@]1([H])[C@@]1([H])C([H])([H])[C@]1([H])[C@]1([H])C([H])([H])[C@@]1([H])C(\[H])=C(/[H])[C@@]1([H])C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C28H41NO/c1-15(2)14-29-28(30)7-6-19-10-21(19)23-12-25(23)27-13-26(27)24-11-22(24)20-9-18(20)5-4-17-8-16(17)3/h4-7,15-27H,8-14H2,1-3H3,(H,29,30)/b5-4+,7-6+/t16-,17-,18+,19+,20+,21+,22+,23+,24-,25-,26-,27-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SZYJBOHZBFNTMP-LABIILOWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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