Showing NP-Card for Tolypocladin K (NP0019489)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:59:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:31:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019489 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tolypocladin K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Tolypocladin K is found in Tolypocladium. Based on a literature review very few articles have been published on Tolypocladin K. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0019489 (Tolypocladin K)
Mrv1652307042107483D
81 87 0 0 0 0 999 V2000
9.1562 2.0751 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6897 1.5201 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6691 0.8038 -1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4422 1.6487 -0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3895 2.3484 -0.1995 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2656 1.4417 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3452 0.7235 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3056 -0.1389 1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2195 -0.2583 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0894 -1.0208 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3179 -0.7665 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9623 0.1361 -0.9704 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1065 0.4516 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1580 1.2921 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1032 -1.6074 -0.0735 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3600 -2.9667 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0320 -1.6604 1.4335 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1004 -2.5284 1.9355 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4101 -1.9489 1.3792 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3171 -1.7726 -0.1014 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0821 -3.0694 -0.6280 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6321 -1.3280 -0.6179 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5884 -2.4590 -0.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8813 -1.3730 0.1595 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9575 -0.4906 -0.3959 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6995 -1.1100 -1.4093 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4753 0.8424 -0.8621 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9139 1.9601 0.0856 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6735 3.3050 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4141 1.8430 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2948 1.8675 1.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1078 0.9115 -1.0665 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6752 -0.3024 -1.6566 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4623 -0.1132 -2.4945 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2551 -0.8866 -2.0712 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1487 -0.9410 -0.5707 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1473 0.4582 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3846 -2.0181 1.7960 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4989 1.7926 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1646 1.6959 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2651 3.1884 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6084 1.4270 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3228 0.6941 -2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9738 -0.1747 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1423 1.2299 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0466 3.2768 -0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8520 2.6761 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2082 0.8198 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4225 -0.6769 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6547 0.5518 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1570 1.8907 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4852 -3.0973 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0302 -3.1112 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0361 -3.8103 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2040 -0.6317 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0835 -3.5815 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1159 -2.4629 3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1726 -2.7313 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7196 -1.0473 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7569 -3.3300 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9395 -1.7541 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6968 -0.3246 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2698 -1.9987 -1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9535 1.1059 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4401 3.4081 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6382 3.4077 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9001 4.0924 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8714 2.8528 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9035 1.3601 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6639 1.3164 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9447 1.7459 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5261 -0.5515 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6417 -0.4006 -3.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2729 0.9987 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3776 -0.5101 -2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4240 -1.9342 -2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4040 1.2364 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8056 0.5898 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1102 0.7584 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5784 -1.8406 2.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6936 -3.0146 1.4373 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
2 4 2 3 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
11 15 1 0 0 0 0
15 16 1 6 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 6 0 0 0
20 22 1 0 0 0 0
22 23 1 6 0 0 0
23 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
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 1 0 0 0
27 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 1 0 0 0
17 38 1 0 0 0 0
14 6 1 0 0 0 0
36 15 1 0 0 0 0
13 9 1 0 0 0 0
36 20 1 0 0 0 0
38 10 1 0 0 0 0
24 22 1 0 0 0 0
33 22 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
3 42 1 0 0 0 0
3 43 1 0 0 0 0
3 44 1 0 0 0 0
4 45 1 0 0 0 0
5 46 1 0 0 0 0
5 47 1 0 0 0 0
7 48 1 0 0 0 0
8 49 1 0 0 0 0
12 50 1 0 0 0 0
14 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 55 1 1 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
21 60 1 0 0 0 0
24 61 1 1 0 0 0
25 62 1 1 0 0 0
26 63 1 0 0 0 0
27 64 1 6 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
33 72 1 6 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
M END
3D MOL for NP0019489 (Tolypocladin K)
RDKit 3D
81 87 0 0 0 0 0 0 0 0999 V2000
9.1562 2.0751 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6897 1.5201 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6691 0.8038 -1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4422 1.6487 -0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3895 2.3484 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2656 1.4417 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3452 0.7235 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3056 -0.1389 1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2195 -0.2583 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0894 -1.0208 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3179 -0.7665 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9623 0.1361 -0.9704 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1065 0.4516 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1580 1.2921 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1032 -1.6074 -0.0735 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3600 -2.9667 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0320 -1.6604 1.4335 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1004 -2.5284 1.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4101 -1.9489 1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3171 -1.7726 -0.1014 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0821 -3.0694 -0.6280 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6321 -1.3280 -0.6179 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5884 -2.4590 -0.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8813 -1.3730 0.1595 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9575 -0.4906 -0.3959 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6995 -1.1100 -1.4093 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4753 0.8424 -0.8621 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9139 1.9601 0.0856 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6735 3.3050 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4141 1.8430 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2948 1.8675 1.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1078 0.9115 -1.0665 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6752 -0.3024 -1.6566 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4623 -0.1132 -2.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2551 -0.8866 -2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1487 -0.9410 -0.5707 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1473 0.4582 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3846 -2.0181 1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4989 1.7926 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1646 1.6959 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2651 3.1884 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6084 1.4270 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3228 0.6941 -2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9738 -0.1747 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1423 1.2299 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0466 3.2768 -0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8520 2.6761 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2082 0.8198 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4225 -0.6769 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6547 0.5518 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1570 1.8907 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4852 -3.0973 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0302 -3.1112 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0361 -3.8103 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2040 -0.6317 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0835 -3.5815 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1159 -2.4629 3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1726 -2.7313 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7196 -1.0473 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7569 -3.3300 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9395 -1.7541 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6968 -0.3246 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2698 -1.9987 -1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9535 1.1059 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4401 3.4081 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6382 3.4077 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9001 4.0924 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8714 2.8528 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9035 1.3601 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6639 1.3164 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9447 1.7459 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5261 -0.5515 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6417 -0.4006 -3.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2729 0.9987 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3776 -0.5101 -2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4240 -1.9342 -2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4040 1.2364 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8056 0.5898 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1102 0.7584 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5784 -1.8406 2.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6936 -3.0146 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 14 2 0
11 15 1 0
15 16 1 6
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 6
20 22 1 0
22 23 1 6
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
28 31 1 1
27 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 1
17 38 1 0
14 6 1 0
36 15 1 0
13 9 1 0
36 20 1 0
38 10 1 0
24 22 1 0
33 22 1 0
1 39 1 0
1 40 1 0
1 41 1 0
3 42 1 0
3 43 1 0
3 44 1 0
4 45 1 0
5 46 1 0
5 47 1 0
7 48 1 0
8 49 1 0
12 50 1 0
14 51 1 0
16 52 1 0
16 53 1 0
16 54 1 0
17 55 1 1
18 56 1 0
18 57 1 0
19 58 1 0
19 59 1 0
21 60 1 0
24 61 1 1
25 62 1 1
26 63 1 0
27 64 1 6
29 65 1 0
29 66 1 0
29 67 1 0
30 68 1 0
30 69 1 0
30 70 1 0
31 71 1 0
33 72 1 6
34 73 1 0
34 74 1 0
35 75 1 0
35 76 1 0
37 77 1 0
37 78 1 0
37 79 1 0
38 80 1 0
38 81 1 0
M END
3D SDF for NP0019489 (Tolypocladin K)
Mrv1652307042107483D
81 87 0 0 0 0 999 V2000
9.1562 2.0751 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6897 1.5201 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6691 0.8038 -1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4422 1.6487 -0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3895 2.3484 -0.1995 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2656 1.4417 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3452 0.7235 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3056 -0.1389 1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2195 -0.2583 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0894 -1.0208 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3179 -0.7665 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9623 0.1361 -0.9704 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1065 0.4516 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1580 1.2921 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1032 -1.6074 -0.0735 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3600 -2.9667 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0320 -1.6604 1.4335 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1004 -2.5284 1.9355 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4101 -1.9489 1.3792 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3171 -1.7726 -0.1014 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0821 -3.0694 -0.6280 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6321 -1.3280 -0.6179 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5884 -2.4590 -0.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8813 -1.3730 0.1595 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9575 -0.4906 -0.3959 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6995 -1.1100 -1.4093 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4753 0.8424 -0.8621 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9139 1.9601 0.0856 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6735 3.3050 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4141 1.8430 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2948 1.8675 1.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1078 0.9115 -1.0665 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6752 -0.3024 -1.6566 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4623 -0.1132 -2.4945 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2551 -0.8866 -2.0712 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1487 -0.9410 -0.5707 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1473 0.4582 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3846 -2.0181 1.7960 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4989 1.7926 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1646 1.6959 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2651 3.1884 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6084 1.4270 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3228 0.6941 -2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9738 -0.1747 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1423 1.2299 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0466 3.2768 -0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8520 2.6761 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2082 0.8198 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4225 -0.6769 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6547 0.5518 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1570 1.8907 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4852 -3.0973 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0302 -3.1112 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0361 -3.8103 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2040 -0.6317 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0835 -3.5815 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1159 -2.4629 3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1726 -2.7313 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7196 -1.0473 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7569 -3.3300 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9395 -1.7541 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6968 -0.3246 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2698 -1.9987 -1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9535 1.1059 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4401 3.4081 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6382 3.4077 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9001 4.0924 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8714 2.8528 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9035 1.3601 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6639 1.3164 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9447 1.7459 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5261 -0.5515 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6417 -0.4006 -3.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2729 0.9987 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3776 -0.5101 -2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4240 -1.9342 -2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4040 1.2364 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8056 0.5898 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1102 0.7584 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5784 -1.8406 2.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6936 -3.0146 1.4373 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
2 4 2 3 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
11 15 1 0 0 0 0
15 16 1 6 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 6 0 0 0
20 22 1 0 0 0 0
22 23 1 6 0 0 0
23 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
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 1 0 0 0
27 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 1 0 0 0
17 38 1 0 0 0 0
14 6 1 0 0 0 0
36 15 1 0 0 0 0
13 9 1 0 0 0 0
36 20 1 0 0 0 0
38 10 1 0 0 0 0
24 22 1 0 0 0 0
33 22 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
3 42 1 0 0 0 0
3 43 1 0 0 0 0
3 44 1 0 0 0 0
4 45 1 0 0 0 0
5 46 1 0 0 0 0
5 47 1 0 0 0 0
7 48 1 0 0 0 0
8 49 1 0 0 0 0
12 50 1 0 0 0 0
14 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 55 1 1 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
21 60 1 0 0 0 0
24 61 1 1 0 0 0
25 62 1 1 0 0 0
26 63 1 0 0 0 0
27 64 1 6 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
33 72 1 6 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019489
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])[C@@]2([H])O[C@@]22[C@@]([H])(O[C@]1([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]3(C4=C(C5=C([H])C([H])=C(C([H])=C5N4[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]21O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C32H43NO5/c1-17(2)7-8-18-9-10-20-21-16-19-11-14-31(36)29(5,30(19,6)25(21)33-22(20)15-18)13-12-23-32(31)27(38-32)24(34)26(37-23)28(3,4)35/h7,9-10,15,19,23-24,26-27,33-36H,8,11-14,16H2,1-6H3/t19-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1
> <INCHI_KEY>
MDFJPAQEPZLTCB-JSVBYLJXSA-N
> <FORMULA>
C32H43NO5
> <MOLECULAR_WEIGHT>
521.698
> <EXACT_MASS>
521.314123489
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
81
> <JCHEM_AVERAGE_POLARIZABILITY>
61.05333954791651
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,5S,7S,8R,9R,11S,12S,15S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-21-(3-methylbut-2-en-1-yl)-6,10-dioxa-24-azaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{9,11}.0^{17,25}.0^{18,23}]pentacosa-17(25),18,20,22-tetraene-8,12-diol
> <ALOGPS_LOGP>
4.60
> <JCHEM_LOGP>
4.381368687333335
> <ALOGPS_LOGS>
-5.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.369740969597018
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.772415955859636
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1321415241569808
> <JCHEM_POLAR_SURFACE_AREA>
98.24000000000001
> <JCHEM_REFRACTIVITY>
146.4475
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.52e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7S,8R,9R,11S,12S,15S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-21-(3-methylbut-2-en-1-yl)-6,10-dioxa-24-azaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{9,11}.0^{17,25}.0^{18,23}]pentacosa-17(25),18,20,22-tetraene-8,12-diol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019489 (Tolypocladin K)
RDKit 3D
81 87 0 0 0 0 0 0 0 0999 V2000
9.1562 2.0751 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6897 1.5201 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6691 0.8038 -1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4422 1.6487 -0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3895 2.3484 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2656 1.4417 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3452 0.7235 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3056 -0.1389 1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2195 -0.2583 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0894 -1.0208 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3179 -0.7665 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9623 0.1361 -0.9704 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1065 0.4516 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1580 1.2921 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1032 -1.6074 -0.0735 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3600 -2.9667 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0320 -1.6604 1.4335 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1004 -2.5284 1.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4101 -1.9489 1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3171 -1.7726 -0.1014 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0821 -3.0694 -0.6280 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6321 -1.3280 -0.6179 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5884 -2.4590 -0.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8813 -1.3730 0.1595 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9575 -0.4906 -0.3959 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6995 -1.1100 -1.4093 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4753 0.8424 -0.8621 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9139 1.9601 0.0856 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6735 3.3050 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4141 1.8430 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2948 1.8675 1.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1078 0.9115 -1.0665 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6752 -0.3024 -1.6566 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4623 -0.1132 -2.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2551 -0.8866 -2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1487 -0.9410 -0.5707 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1473 0.4582 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3846 -2.0181 1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4989 1.7926 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1646 1.6959 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2651 3.1884 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6084 1.4270 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3228 0.6941 -2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9738 -0.1747 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1423 1.2299 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0466 3.2768 -0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8520 2.6761 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2082 0.8198 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4225 -0.6769 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6547 0.5518 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1570 1.8907 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4852 -3.0973 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0302 -3.1112 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0361 -3.8103 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2040 -0.6317 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0835 -3.5815 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1159 -2.4629 3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1726 -2.7313 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7196 -1.0473 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7569 -3.3300 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9395 -1.7541 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6968 -0.3246 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2698 -1.9987 -1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9535 1.1059 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4401 3.4081 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6382 3.4077 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9001 4.0924 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8714 2.8528 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9035 1.3601 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6639 1.3164 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9447 1.7459 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5261 -0.5515 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6417 -0.4006 -3.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2729 0.9987 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3776 -0.5101 -2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4240 -1.9342 -2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4040 1.2364 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8056 0.5898 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1102 0.7584 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5784 -1.8406 2.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6936 -3.0146 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 14 2 0
11 15 1 0
15 16 1 6
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 6
20 22 1 0
22 23 1 6
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
28 31 1 1
27 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 1
17 38 1 0
14 6 1 0
36 15 1 0
13 9 1 0
36 20 1 0
38 10 1 0
24 22 1 0
33 22 1 0
1 39 1 0
1 40 1 0
1 41 1 0
3 42 1 0
3 43 1 0
3 44 1 0
4 45 1 0
5 46 1 0
5 47 1 0
7 48 1 0
8 49 1 0
12 50 1 0
14 51 1 0
16 52 1 0
16 53 1 0
16 54 1 0
17 55 1 1
18 56 1 0
18 57 1 0
19 58 1 0
19 59 1 0
21 60 1 0
24 61 1 1
25 62 1 1
26 63 1 0
27 64 1 6
29 65 1 0
29 66 1 0
29 67 1 0
30 68 1 0
30 69 1 0
30 70 1 0
31 71 1 0
33 72 1 6
34 73 1 0
34 74 1 0
35 75 1 0
35 76 1 0
37 77 1 0
37 78 1 0
37 79 1 0
38 80 1 0
38 81 1 0
M END
PDB for NP0019489 (Tolypocladin K)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 9.156 2.075 0.718 0.00 0.00 C+0 HETATM 2 C UNK 0 8.690 1.520 -0.577 0.00 0.00 C+0 HETATM 3 C UNK 0 9.669 0.804 -1.429 0.00 0.00 C+0 HETATM 4 C UNK 0 7.442 1.649 -0.981 0.00 0.00 C+0 HETATM 5 C UNK 0 6.389 2.348 -0.200 0.00 0.00 C+0 HETATM 6 C UNK 0 5.266 1.442 0.131 0.00 0.00 C+0 HETATM 7 C UNK 0 5.345 0.724 1.301 0.00 0.00 C+0 HETATM 8 C UNK 0 4.306 -0.139 1.643 0.00 0.00 C+0 HETATM 9 C UNK 0 3.220 -0.258 0.808 0.00 0.00 C+0 HETATM 10 C UNK 0 2.089 -1.021 0.914 0.00 0.00 C+0 HETATM 11 C UNK 0 1.318 -0.767 -0.197 0.00 0.00 C+0 HETATM 12 N UNK 0 1.962 0.136 -0.970 0.00 0.00 N+0 HETATM 13 C UNK 0 3.107 0.452 -0.380 0.00 0.00 C+0 HETATM 14 C UNK 0 4.158 1.292 -0.678 0.00 0.00 C+0 HETATM 15 C UNK 0 0.103 -1.607 -0.074 0.00 0.00 C+0 HETATM 16 C UNK 0 0.360 -2.967 -0.660 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.032 -1.660 1.434 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.100 -2.528 1.936 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.410 -1.949 1.379 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.317 -1.773 -0.101 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.082 -3.069 -0.628 0.00 0.00 O+0 HETATM 22 C UNK 0 -3.632 -1.328 -0.618 0.00 0.00 C+0 HETATM 23 O UNK 0 -4.588 -2.459 -0.749 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.881 -1.373 0.160 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.957 -0.491 -0.396 0.00 0.00 C+0 HETATM 26 O UNK 0 -6.699 -1.110 -1.409 0.00 0.00 O+0 HETATM 27 C UNK 0 -5.475 0.842 -0.862 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.914 1.960 0.086 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.673 3.305 -0.587 0.00 0.00 C+0 HETATM 30 C UNK 0 -7.414 1.843 0.287 0.00 0.00 C+0 HETATM 31 O UNK 0 -5.295 1.867 1.308 0.00 0.00 O+0 HETATM 32 O UNK 0 -4.108 0.912 -1.067 0.00 0.00 O+0 HETATM 33 C UNK 0 -3.675 -0.302 -1.657 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.462 -0.113 -2.494 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.255 -0.887 -2.071 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.149 -0.941 -0.571 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.147 0.458 -0.006 0.00 0.00 C+0 HETATM 38 C UNK 0 1.385 -2.018 1.796 0.00 0.00 C+0 HETATM 39 H UNK 0 8.499 1.793 1.567 0.00 0.00 H+0 HETATM 40 H UNK 0 10.165 1.696 0.972 0.00 0.00 H+0 HETATM 41 H UNK 0 9.265 3.188 0.631 0.00 0.00 H+0 HETATM 42 H UNK 0 10.608 1.427 -1.497 0.00 0.00 H+0 HETATM 43 H UNK 0 9.323 0.694 -2.477 0.00 0.00 H+0 HETATM 44 H UNK 0 9.974 -0.175 -1.019 0.00 0.00 H+0 HETATM 45 H UNK 0 7.142 1.230 -1.932 0.00 0.00 H+0 HETATM 46 H UNK 0 6.047 3.277 -0.701 0.00 0.00 H+0 HETATM 47 H UNK 0 6.852 2.676 0.752 0.00 0.00 H+0 HETATM 48 H UNK 0 6.208 0.820 1.962 0.00 0.00 H+0 HETATM 49 H UNK 0 4.423 -0.677 2.573 0.00 0.00 H+0 HETATM 50 H UNK 0 1.655 0.552 -1.892 0.00 0.00 H+0 HETATM 51 H UNK 0 4.157 1.891 -1.591 0.00 0.00 H+0 HETATM 52 H UNK 0 1.485 -3.097 -0.691 0.00 0.00 H+0 HETATM 53 H UNK 0 0.030 -3.111 -1.685 0.00 0.00 H+0 HETATM 54 H UNK 0 0.036 -3.810 -0.000 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.204 -0.632 1.810 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.083 -3.582 1.677 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.116 -2.463 3.042 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.173 -2.731 1.570 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.720 -1.047 1.928 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.757 -3.330 -1.280 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.939 -1.754 1.186 0.00 0.00 H+0 HETATM 62 H UNK 0 -6.697 -0.325 0.442 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.270 -1.999 -1.566 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.954 1.106 -1.851 0.00 0.00 H+0 HETATM 65 H UNK 0 -6.440 3.408 -1.382 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.638 3.408 -0.961 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.900 4.092 0.177 0.00 0.00 H+0 HETATM 68 H UNK 0 -7.871 2.853 0.365 0.00 0.00 H+0 HETATM 69 H UNK 0 -7.904 1.360 -0.599 0.00 0.00 H+0 HETATM 70 H UNK 0 -7.664 1.316 1.226 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.945 1.746 2.032 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.526 -0.552 -2.363 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.642 -0.401 -3.577 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.273 0.999 -2.572 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.378 -0.510 -2.586 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.424 -1.934 -2.460 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.404 1.236 -0.752 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.806 0.590 0.851 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.110 0.758 0.331 0.00 0.00 H+0 HETATM 80 H UNK 0 1.578 -1.841 2.856 0.00 0.00 H+0 HETATM 81 H UNK 0 1.694 -3.015 1.437 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 4 CONECT 3 2 42 43 44 CONECT 4 2 5 45 CONECT 5 4 6 46 47 CONECT 6 5 7 14 CONECT 7 6 8 48 CONECT 8 7 9 49 CONECT 9 8 10 13 CONECT 10 9 11 38 CONECT 11 10 12 15 CONECT 12 11 13 50 CONECT 13 12 14 9 CONECT 14 13 6 51 CONECT 15 11 16 17 36 CONECT 16 15 52 53 54 CONECT 17 15 18 38 55 CONECT 18 17 19 56 57 CONECT 19 18 20 58 59 CONECT 20 19 21 22 36 CONECT 21 20 60 CONECT 22 20 23 24 33 CONECT 23 22 24 CONECT 24 23 25 22 61 CONECT 25 24 26 27 62 CONECT 26 25 63 CONECT 27 25 28 32 64 CONECT 28 27 29 30 31 CONECT 29 28 65 66 67 CONECT 30 28 68 69 70 CONECT 31 28 71 CONECT 32 27 33 CONECT 33 32 34 22 72 CONECT 34 33 35 73 74 CONECT 35 34 36 75 76 CONECT 36 35 37 15 20 CONECT 37 36 77 78 79 CONECT 38 17 10 80 81 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 3 CONECT 43 3 CONECT 44 3 CONECT 45 4 CONECT 46 5 CONECT 47 5 CONECT 48 7 CONECT 49 8 CONECT 50 12 CONECT 51 14 CONECT 52 16 CONECT 53 16 CONECT 54 16 CONECT 55 17 CONECT 56 18 CONECT 57 18 CONECT 58 19 CONECT 59 19 CONECT 60 21 CONECT 61 24 CONECT 62 25 CONECT 63 26 CONECT 64 27 CONECT 65 29 CONECT 66 29 CONECT 67 29 CONECT 68 30 CONECT 69 30 CONECT 70 30 CONECT 71 31 CONECT 72 33 CONECT 73 34 CONECT 74 34 CONECT 75 35 CONECT 76 35 CONECT 77 37 CONECT 78 37 CONECT 79 37 CONECT 80 38 CONECT 81 38 MASTER 0 0 0 0 0 0 0 0 81 0 174 0 END SMILES for NP0019489 (Tolypocladin K)[H]O[C@@]1([H])[C@@]2([H])O[C@@]22[C@@]([H])(O[C@]1([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]3(C4=C(C5=C([H])C([H])=C(C([H])=C5N4[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]21O[H])C([H])([H])[H] INCHI for NP0019489 (Tolypocladin K)InChI=1S/C32H43NO5/c1-17(2)7-8-18-9-10-20-21-16-19-11-14-31(36)29(5,30(19,6)25(21)33-22(20)15-18)13-12-23-32(31)27(38-32)24(34)26(37-23)28(3,4)35/h7,9-10,15,19,23-24,26-27,33-36H,8,11-14,16H2,1-6H3/t19-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1 3D Structure for NP0019489 (Tolypocladin K) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C32H43NO5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 521.6980 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 521.31412 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,5S,7S,8R,9R,11S,12S,15S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-21-(3-methylbut-2-en-1-yl)-6,10-dioxa-24-azaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{9,11}.0^{17,25}.0^{18,23}]pentacosa-17(25),18,20,22-tetraene-8,12-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,5S,7S,8R,9R,11S,12S,15S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-21-(3-methylbut-2-en-1-yl)-6,10-dioxa-24-azaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{9,11}.0^{17,25}.0^{18,23}]pentacosa-17(25),18,20,22-tetraene-8,12-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)=CCC1=CC2=C(C=C1)C1=C(N2)[C@@]2(C)[C@H](C1)CC[C@@]1(O)[C@@]34O[C@@H]3[C@H](O)[C@H](O[C@H]4CC[C@]21C)C(C)(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C32H43NO5/c1-17(2)7-8-18-9-10-20-21-16-19-11-14-31(36)29(5,30(19,6)25(21)33-22(20)15-18)13-12-23-32(31)27(38-32)24(34)26(37-23)28(3,4)35/h7,9-10,15,19,23-24,26-27,33-36H,8,11-14,16H2,1-6H3/t19-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MDFJPAQEPZLTCB-JSVBYLJXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA026388 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146682832 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
