Showing NP-Card for Dysideaproline B (NP0003857)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:24:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003857 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Dysideaproline B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Dysideaproline B is found in Dysidea sp. and Unknown sp.. Based on a literature review very few articles have been published on 4,4-dichloro-N-{5,5-dichloro-4-methyl-1-[4-methyl-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxopentan-2-yl}-N,3-dimethylbutanamide. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003857 (Dysideaproline B)
Mrv1652306242117503D
59 60 0 0 0 0 999 V2000
-4.7821 -1.4988 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3718 -1.9069 0.5788 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1857 -2.4063 -0.8226 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5263 -1.2571 -1.5320 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5126 -0.2273 -1.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2324 0.6305 -1.2725 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0351 1.4451 -1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1049 1.3810 -3.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9850 0.1242 -3.5753 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6378 -0.6936 -0.5200 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3159 -0.2621 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1293 -0.4229 -1.9951 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6314 0.3571 0.1294 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4552 1.8501 0.2599 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8489 2.3272 0.7687 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7427 3.8778 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0124 2.0313 2.2739 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5943 2.6114 2.8362 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2949 2.9484 3.0913 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0209 0.2128 -0.3601 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4365 0.7249 -1.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9991 -0.4446 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6619 -0.9008 1.5568 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3882 -0.6218 0.0070 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2424 -1.3362 0.9986 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7871 -2.7150 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6395 -1.4669 0.3754 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7329 -2.3050 1.4799 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.3047 0.1586 0.0401 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3973 -0.7280 0.7101 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2752 -2.1408 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8149 -0.4699 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4519 -1.5595 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1015 -2.7381 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4553 -3.2553 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1440 -2.6994 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9347 -1.6355 -2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6647 2.1880 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7292 1.9936 -3.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5507 -0.1085 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6244 2.3096 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2492 2.2030 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7374 2.0793 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1841 4.0966 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5956 4.2223 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6039 4.3140 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9200 0.9739 2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6652 1.3233 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3597 1.3350 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5925 -0.1757 -2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8330 0.3787 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4085 -1.2023 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3978 -0.7667 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3945 -3.2272 0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7012 -3.2971 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1050 -2.7670 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5799 -2.0295 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7041 -1.0099 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9521 0.1781 0.9361 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 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
4 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
13 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
10 30 1 0 0 0 0
30 2 1 0 0 0 0
9 5 1 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
1 33 1 0 0 0 0
2 34 1 1 0 0 0
3 35 1 0 0 0 0
3 36 1 0 0 0 0
4 37 1 6 0 0 0
7 38 1 0 0 0 0
8 39 1 0 0 0 0
13 40 1 1 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 6 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 6 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 1 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 6 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
M END
3D MOL for NP0003857 (Dysideaproline B)
RDKit 3D
59 60 0 0 0 0 0 0 0 0999 V2000
-4.7821 -1.4988 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3718 -1.9069 0.5788 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1857 -2.4063 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5263 -1.2571 -1.5320 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5126 -0.2273 -1.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2324 0.6305 -1.2725 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0351 1.4451 -1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1049 1.3810 -3.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9850 0.1242 -3.5753 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6378 -0.6936 -0.5200 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3159 -0.2621 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1293 -0.4229 -1.9951 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6314 0.3571 0.1294 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4552 1.8501 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8489 2.3272 0.7687 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7427 3.8778 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0124 2.0313 2.2739 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5943 2.6114 2.8362 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2949 2.9484 3.0913 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0209 0.2128 -0.3601 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4365 0.7249 -1.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9991 -0.4446 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6619 -0.9008 1.5568 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3882 -0.6218 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2424 -1.3362 0.9986 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7871 -2.7150 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6395 -1.4669 0.3754 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7329 -2.3050 1.4799 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.3047 0.1586 0.0401 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3973 -0.7280 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2752 -2.1408 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8149 -0.4699 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4519 -1.5595 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1015 -2.7381 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4553 -3.2553 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1440 -2.6994 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9347 -1.6355 -2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6647 2.1880 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7292 1.9936 -3.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5507 -0.1085 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6244 2.3096 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2492 2.2030 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7374 2.0793 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1841 4.0966 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5956 4.2223 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6039 4.3140 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9200 0.9739 2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6652 1.3233 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3597 1.3350 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5925 -0.1757 -2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8330 0.3787 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4085 -1.2023 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3978 -0.7667 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3945 -3.2272 0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7012 -3.2971 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1050 -2.7670 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5799 -2.0295 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7041 -1.0099 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9521 0.1781 0.9361 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 2 0
6 7 1 0
7 8 2 0
8 9 1 0
4 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
17 19 1 0
13 20 1 0
20 21 1 0
20 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 1 0
10 30 1 0
30 2 1 0
9 5 1 0
1 31 1 0
1 32 1 0
1 33 1 0
2 34 1 1
3 35 1 0
3 36 1 0
4 37 1 6
7 38 1 0
8 39 1 0
13 40 1 1
14 41 1 0
14 42 1 0
15 43 1 6
16 44 1 0
16 45 1 0
16 46 1 0
17 47 1 6
21 48 1 0
21 49 1 0
21 50 1 0
24 51 1 0
24 52 1 0
25 53 1 1
26 54 1 0
26 55 1 0
26 56 1 0
27 57 1 6
30 58 1 0
30 59 1 0
M END
3D SDF for NP0003857 (Dysideaproline B)
Mrv1652306242117503D
59 60 0 0 0 0 999 V2000
-4.7821 -1.4988 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3718 -1.9069 0.5788 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1857 -2.4063 -0.8226 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5263 -1.2571 -1.5320 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5126 -0.2273 -1.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2324 0.6305 -1.2725 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0351 1.4451 -1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1049 1.3810 -3.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9850 0.1242 -3.5753 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6378 -0.6936 -0.5200 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3159 -0.2621 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1293 -0.4229 -1.9951 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6314 0.3571 0.1294 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4552 1.8501 0.2599 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8489 2.3272 0.7687 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7427 3.8778 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0124 2.0313 2.2739 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5943 2.6114 2.8362 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2949 2.9484 3.0913 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0209 0.2128 -0.3601 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4365 0.7249 -1.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9991 -0.4446 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6619 -0.9008 1.5568 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3882 -0.6218 0.0070 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2424 -1.3362 0.9986 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7871 -2.7150 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6395 -1.4669 0.3754 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7329 -2.3050 1.4799 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.3047 0.1586 0.0401 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3973 -0.7280 0.7101 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2752 -2.1408 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8149 -0.4699 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4519 -1.5595 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1015 -2.7381 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4553 -3.2553 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1440 -2.6994 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9347 -1.6355 -2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6647 2.1880 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7292 1.9936 -3.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5507 -0.1085 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6244 2.3096 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2492 2.2030 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7374 2.0793 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1841 4.0966 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5956 4.2223 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6039 4.3140 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9200 0.9739 2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6652 1.3233 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3597 1.3350 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5925 -0.1757 -2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8330 0.3787 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4085 -1.2023 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3978 -0.7667 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3945 -3.2272 0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7012 -3.2971 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1050 -2.7670 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5799 -2.0295 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7041 -1.0099 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9521 0.1781 0.9361 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 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
4 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
13 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
10 30 1 0 0 0 0
30 2 1 0 0 0 0
9 5 1 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
1 33 1 0 0 0 0
2 34 1 1 0 0 0
3 35 1 0 0 0 0
3 36 1 0 0 0 0
4 37 1 6 0 0 0
7 38 1 0 0 0 0
8 39 1 0 0 0 0
13 40 1 1 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 6 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 6 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 1 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 6 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003857
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C1=C([H])N=C(S1)[C@@]1([H])N(C(=O)[C@@]([H])(N(C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])(Cl)Cl)C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])(Cl)Cl)C([H])([H])[C@@]([H])(C([H])([H])[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C20H29Cl4N3O2S/c1-11-7-14(19-25-5-6-30-19)27(10-11)20(29)15(8-12(2)17(21)22)26(4)16(28)9-13(3)18(23)24/h5-6,11-15,17-18H,7-10H2,1-4H3/t11-,12-,13+,14-,15-/m0/s1
> <INCHI_KEY>
HDSPSTLDRVPLIV-UHFFFAOYSA-N
> <FORMULA>
C20H29Cl4N3O2S
> <MOLECULAR_WEIGHT>
517.33
> <EXACT_MASS>
515.0734592
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
59
> <JCHEM_AVERAGE_POLARIZABILITY>
51.44405450255332
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-4,4-dichloro-N-[(2S,4S)-5,5-dichloro-4-methyl-1-[(2S,4S)-4-methyl-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-N,3-dimethylbutanamide
> <ALOGPS_LOGP>
4.39
> <JCHEM_LOGP>
4.330046565333332
> <ALOGPS_LOGS>
-5.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.77597858063885
> <JCHEM_PKA_STRONGEST_BASIC>
2.117972419988385
> <JCHEM_POLAR_SURFACE_AREA>
53.510000000000005
> <JCHEM_REFRACTIVITY>
124.83339999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.21e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-4,4-dichloro-N-[(2S,4S)-5,5-dichloro-4-methyl-1-[(2S,4S)-4-methyl-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-N,3-dimethylbutanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003857 (Dysideaproline B)
RDKit 3D
59 60 0 0 0 0 0 0 0 0999 V2000
-4.7821 -1.4988 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3718 -1.9069 0.5788 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1857 -2.4063 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5263 -1.2571 -1.5320 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5126 -0.2273 -1.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2324 0.6305 -1.2725 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0351 1.4451 -1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1049 1.3810 -3.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9850 0.1242 -3.5753 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6378 -0.6936 -0.5200 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3159 -0.2621 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1293 -0.4229 -1.9951 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6314 0.3571 0.1294 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4552 1.8501 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8489 2.3272 0.7687 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7427 3.8778 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0124 2.0313 2.2739 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5943 2.6114 2.8362 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2949 2.9484 3.0913 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0209 0.2128 -0.3601 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4365 0.7249 -1.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9991 -0.4446 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6619 -0.9008 1.5568 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3882 -0.6218 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2424 -1.3362 0.9986 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7871 -2.7150 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6395 -1.4669 0.3754 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7329 -2.3050 1.4799 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.3047 0.1586 0.0401 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3973 -0.7280 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2752 -2.1408 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8149 -0.4699 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4519 -1.5595 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1015 -2.7381 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4553 -3.2553 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1440 -2.6994 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9347 -1.6355 -2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6647 2.1880 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7292 1.9936 -3.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5507 -0.1085 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6244 2.3096 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2492 2.2030 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7374 2.0793 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1841 4.0966 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5956 4.2223 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6039 4.3140 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9200 0.9739 2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6652 1.3233 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3597 1.3350 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5925 -0.1757 -2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8330 0.3787 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4085 -1.2023 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3978 -0.7667 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3945 -3.2272 0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7012 -3.2971 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1050 -2.7670 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5799 -2.0295 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7041 -1.0099 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9521 0.1781 0.9361 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 2 0
6 7 1 0
7 8 2 0
8 9 1 0
4 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
17 19 1 0
13 20 1 0
20 21 1 0
20 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 1 0
10 30 1 0
30 2 1 0
9 5 1 0
1 31 1 0
1 32 1 0
1 33 1 0
2 34 1 1
3 35 1 0
3 36 1 0
4 37 1 6
7 38 1 0
8 39 1 0
13 40 1 1
14 41 1 0
14 42 1 0
15 43 1 6
16 44 1 0
16 45 1 0
16 46 1 0
17 47 1 6
21 48 1 0
21 49 1 0
21 50 1 0
24 51 1 0
24 52 1 0
25 53 1 1
26 54 1 0
26 55 1 0
26 56 1 0
27 57 1 6
30 58 1 0
30 59 1 0
M END
PDB for NP0003857 (Dysideaproline B)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -4.782 -1.499 0.851 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.372 -1.907 0.579 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.186 -2.406 -0.823 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.526 -1.257 -1.532 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.513 -0.227 -1.974 0.00 0.00 C+0 HETATM 6 N UNK 0 -4.232 0.631 -1.272 0.00 0.00 N+0 HETATM 7 C UNK 0 -5.035 1.445 -1.876 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.105 1.381 -3.245 0.00 0.00 C+0 HETATM 9 S UNK 0 -3.985 0.124 -3.575 0.00 0.00 S+0 HETATM 10 N UNK 0 -1.638 -0.694 -0.520 0.00 0.00 N+0 HETATM 11 C UNK 0 -0.316 -0.262 -0.797 0.00 0.00 C+0 HETATM 12 O UNK 0 0.129 -0.423 -1.995 0.00 0.00 O+0 HETATM 13 C UNK 0 0.631 0.357 0.129 0.00 0.00 C+0 HETATM 14 C UNK 0 0.455 1.850 0.260 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.849 2.327 0.769 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.743 3.878 0.759 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.012 2.031 2.274 0.00 0.00 C+0 HETATM 18 Cl UNK 0 -2.594 2.611 2.836 0.00 0.00 Cl+0 HETATM 19 Cl UNK 0 0.295 2.948 3.091 0.00 0.00 Cl+0 HETATM 20 N UNK 0 2.021 0.213 -0.360 0.00 0.00 N+0 HETATM 21 C UNK 0 2.437 0.725 -1.645 0.00 0.00 C+0 HETATM 22 C UNK 0 2.999 -0.445 0.432 0.00 0.00 C+0 HETATM 23 O UNK 0 2.662 -0.901 1.557 0.00 0.00 O+0 HETATM 24 C UNK 0 4.388 -0.622 0.007 0.00 0.00 C+0 HETATM 25 C UNK 0 5.242 -1.336 0.999 0.00 0.00 C+0 HETATM 26 C UNK 0 4.787 -2.715 1.336 0.00 0.00 C+0 HETATM 27 C UNK 0 6.640 -1.467 0.375 0.00 0.00 C+0 HETATM 28 Cl UNK 0 7.733 -2.305 1.480 0.00 0.00 Cl+0 HETATM 29 Cl UNK 0 7.305 0.159 0.040 0.00 0.00 Cl+0 HETATM 30 C UNK 0 -2.397 -0.728 0.710 0.00 0.00 C+0 HETATM 31 H UNK 0 -5.275 -2.141 1.624 0.00 0.00 H+0 HETATM 32 H UNK 0 -4.815 -0.470 1.230 0.00 0.00 H+0 HETATM 33 H UNK 0 -5.452 -1.560 -0.036 0.00 0.00 H+0 HETATM 34 H UNK 0 -3.102 -2.738 1.268 0.00 0.00 H+0 HETATM 35 H UNK 0 -2.455 -3.255 -0.842 0.00 0.00 H+0 HETATM 36 H UNK 0 -4.144 -2.699 -1.299 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.935 -1.636 -2.391 0.00 0.00 H+0 HETATM 38 H UNK 0 -5.665 2.188 -1.334 0.00 0.00 H+0 HETATM 39 H UNK 0 -5.729 1.994 -3.920 0.00 0.00 H+0 HETATM 40 H UNK 0 0.551 -0.109 1.119 0.00 0.00 H+0 HETATM 41 H UNK 0 0.624 2.310 -0.736 0.00 0.00 H+0 HETATM 42 H UNK 0 1.249 2.203 0.954 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.737 2.079 0.205 0.00 0.00 H+0 HETATM 44 H UNK 0 0.184 4.097 1.332 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.596 4.222 -0.274 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.604 4.314 1.276 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.920 0.974 2.513 0.00 0.00 H+0 HETATM 48 H UNK 0 1.665 1.323 -2.167 0.00 0.00 H+0 HETATM 49 H UNK 0 3.360 1.335 -1.580 0.00 0.00 H+0 HETATM 50 H UNK 0 2.592 -0.176 -2.297 0.00 0.00 H+0 HETATM 51 H UNK 0 4.833 0.379 -0.169 0.00 0.00 H+0 HETATM 52 H UNK 0 4.409 -1.202 -0.945 0.00 0.00 H+0 HETATM 53 H UNK 0 5.398 -0.767 1.937 0.00 0.00 H+0 HETATM 54 H UNK 0 4.394 -3.227 0.441 0.00 0.00 H+0 HETATM 55 H UNK 0 5.701 -3.297 1.648 0.00 0.00 H+0 HETATM 56 H UNK 0 4.105 -2.767 2.205 0.00 0.00 H+0 HETATM 57 H UNK 0 6.580 -2.030 -0.586 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.704 -1.010 1.563 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.952 0.178 0.936 0.00 0.00 H+0 CONECT 1 2 31 32 33 CONECT 2 1 3 30 34 CONECT 3 2 4 35 36 CONECT 4 3 5 10 37 CONECT 5 4 6 9 CONECT 6 5 7 CONECT 7 6 8 38 CONECT 8 7 9 39 CONECT 9 8 5 CONECT 10 4 11 30 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 20 40 CONECT 14 13 15 41 42 CONECT 15 14 16 17 43 CONECT 16 15 44 45 46 CONECT 17 15 18 19 47 CONECT 18 17 CONECT 19 17 CONECT 20 13 21 22 CONECT 21 20 48 49 50 CONECT 22 20 23 24 CONECT 23 22 CONECT 24 22 25 51 52 CONECT 25 24 26 27 53 CONECT 26 25 54 55 56 CONECT 27 25 28 29 57 CONECT 28 27 CONECT 29 27 CONECT 30 10 2 58 59 CONECT 31 1 CONECT 32 1 CONECT 33 1 CONECT 34 2 CONECT 35 3 CONECT 36 3 CONECT 37 4 CONECT 38 7 CONECT 39 8 CONECT 40 13 CONECT 41 14 CONECT 42 14 CONECT 43 15 CONECT 44 16 CONECT 45 16 CONECT 46 16 CONECT 47 17 CONECT 48 21 CONECT 49 21 CONECT 50 21 CONECT 51 24 CONECT 52 24 CONECT 53 25 CONECT 54 26 CONECT 55 26 CONECT 56 26 CONECT 57 27 CONECT 58 30 CONECT 59 30 MASTER 0 0 0 0 0 0 0 0 59 0 120 0 END SMILES for NP0003857 (Dysideaproline B)[H]C1=C([H])N=C(S1)[C@@]1([H])N(C(=O)[C@@]([H])(N(C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])(Cl)Cl)C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])(Cl)Cl)C([H])([H])[C@@]([H])(C([H])([H])[H])C1([H])[H] INCHI for NP0003857 (Dysideaproline B)InChI=1S/C20H29Cl4N3O2S/c1-11-7-14(19-25-5-6-30-19)27(10-11)20(29)15(8-12(2)17(21)22)26(4)16(28)9-13(3)18(23)24/h5-6,11-15,17-18H,7-10H2,1-4H3/t11-,12-,13+,14-,15-/m0/s1 3D Structure for NP0003857 (Dysideaproline B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C20H29Cl4N3O2S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 517.3300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 515.07346 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R)-4,4-dichloro-N-[(2S,4S)-5,5-dichloro-4-methyl-1-[(2S,4S)-4-methyl-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-N,3-dimethylbutanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R)-4,4-dichloro-N-[(2S,4S)-5,5-dichloro-4-methyl-1-[(2S,4S)-4-methyl-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-N,3-dimethylbutanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(CC(N(C)C(=O)CC(C)C(Cl)Cl)C(=O)N1CC(C)CC1C1=NC=CS1)C(Cl)Cl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C20H29Cl4N3O2S/c1-11-7-14(19-25-5-6-30-19)27(10-11)20(29)15(8-12(2)17(21)22)26(4)16(28)9-13(3)18(23)24/h5-6,11-15,17-18H,7-10H2,1-4H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HDSPSTLDRVPLIV-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 | NPA027335 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9050259 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10874983 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
