Showing NP-Card for Tolypocladamide B (NP0331414)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-12-23 16:19:20 UTC | |||||||||||||||
| Updated at | 2024-09-03 04:15:41 UTC | |||||||||||||||
| NP-MRD ID | NP0331414 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/0363 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Tolypocladamide B | |||||||||||||||
| Description | Not Available | |||||||||||||||
| Structure |  MOL for NP0331414 (Tolypocladamide B)
Mrv1652312232217192D
99 99 0 0 1 0 999 V2000
-12.2361 6.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7444 5.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0722 4.9380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.8917 4.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3835 5.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2030 5.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0557 6.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5805 4.2756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.7609 4.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2692 3.7078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5970 2.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4165 2.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7444 2.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9083 3.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4496 3.8024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9579 3.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1383 3.2346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8105 3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9910 4.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6631 4.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1549 5.5058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8436 4.9380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6466 2.5721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8270 2.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3353 2.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9977 1.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6729 2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8436 1.3419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0240 1.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5323 0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1947 0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8699 1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0406 0.1117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2210 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7293 -0.4561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0571 -1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8766 -1.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2045 -2.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0240 -2.1596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7127 -2.7274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9097 -0.3615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4180 -1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5984 -0.9293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1067 -1.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4345 -2.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0572 -3.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8768 -2.9166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2706 -3.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2706 -0.1722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5489 -0.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8768 0.6795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6338 0.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1197 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0251 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2046 1.4365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0241 1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3520 2.2882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1715 2.3829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4993 3.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6633 1.7204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3354 0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4828 1.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9745 1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7941 1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2858 0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8602 2.9507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1881 3.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6963 4.3702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8714 4.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6084 5.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2708 5.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9432 5.1574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7252 5.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8884 6.2290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0798 6.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0517 7.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4330 7.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6971 6.0658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2428 6.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9799 7.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5256 8.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2627 8.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8084 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5454 10.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0911 10.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8282 11.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3739 12.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1109 13.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0515 6.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3439 4.8746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0076 3.8024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5159 0.8687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0407 -0.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8932 0.9634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6962 2.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4992 3.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2857 2.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4331 5.1273 0.0000 O 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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3 8 1 1 0 0 0
8 9 1 0 0 0 0
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11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
10 15 1 1 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 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
17 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
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25 28 1 0 0 0 0
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33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
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38 40 2 0 0 0 0
35 41 1 1 0 0 0
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46 48 2 0 0 0 0
43 49 1 1 0 0 0
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58 60 1 0 0 0 0
60 61 1 1 0 0 0
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62 63 1 0 0 0 0
63 64 2 0 0 0 0
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72 73 1 0 0 0 0
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42 94 2 0 0 0 0
34 95 2 0 0 0 0
29 96 2 0 0 0 0
24 97 2 0 0 0 0
16 98 2 0 0 0 0
9 99 2 0 0 0 0
M END
3D SDF for NP0331414 (Tolypocladamide B)
Mrv1652312232217192D
99 99 0 0 1 0 999 V2000
-12.2361 6.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7444 5.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0722 4.9380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.8917 4.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3835 5.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2030 5.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0557 6.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5805 4.2756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.7609 4.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2692 3.7078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5970 2.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4165 2.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7444 2.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9083 3.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4496 3.8024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9579 3.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1383 3.2346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8105 3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9910 4.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6631 4.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1549 5.5058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8436 4.9380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6466 2.5721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8270 2.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3353 2.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9977 1.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6729 2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8436 1.3419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0240 1.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5323 0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1947 0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8699 1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0406 0.1117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2210 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7293 -0.4561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0571 -1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8766 -1.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2045 -2.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0240 -2.1596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7127 -2.7274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4180 -1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5984 -0.9293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1067 -1.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4345 -2.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0572 -3.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8768 -2.9166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2706 -3.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2706 -0.1722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5489 -0.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8768 0.6795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6338 0.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1197 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0251 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2046 1.4365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0241 1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3520 2.2882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1715 2.3829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4993 3.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6633 1.7204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3354 0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4828 1.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9745 1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7941 1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2858 0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8602 2.9507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1881 3.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6963 4.3702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8714 4.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6084 5.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2708 5.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9432 5.1574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7252 5.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8884 6.2290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0798 6.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0517 7.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4330 7.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6971 6.0658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2428 6.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9799 7.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5256 8.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2627 8.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8084 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5454 10.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0911 10.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8282 11.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3739 12.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1109 13.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0515 6.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3439 4.8746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7458 -1.7810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8932 0.9634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6962 2.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4992 3.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2857 2.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4331 5.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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3 4 1 0 0 0 0
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20 21 1 0 0 0 0
20 22 2 0 0 0 0
17 23 1 6 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
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34 35 1 0 0 0 0
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35 41 1 1 0 0 0
41 42 1 0 0 0 0
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24 97 2 0 0 0 0
16 98 2 0 0 0 0
9 99 2 0 0 0 0
M END
> <DATABASE_ID>
NP0331414
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCCCC(=O)N[C@](C)(CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](O)[C@H](C)C\C=C\C)C(=O)N[C@](C)(CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)CC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C69H122N14O16/c1-16-20-22-23-24-25-26-30-53(88)79-69(15,19-4)65(99)83-37-27-29-49(83)60(94)78-54(55(89)43(9)28-21-17-2)61(95)81-68(14,18-3)64(98)77-46(32-35-51(71)86)56(90)74-47(33-36-52(72)87)59(93)80-67(12,13)63(97)82-66(10,11)62(96)76-45(31-34-50(70)85)57(91)75-48(39-42(7)8)58(92)73-44(40-84)38-41(5)6/h17,21,41-49,54-55,84,89H,16,18-20,22-40H2,1-15H3,(H2,70,85)(H2,71,86)(H2,72,87)(H,73,92)(H,74,90)(H,75,91)(H,76,96)(H,77,98)(H,78,94)(H,79,88)(H,80,93)(H,81,95)(H,82,97)/b21-17+/t43-,44+,45+,46+,47+,48+,49+,54+,55+,68-,69-/m1/s1
> <INCHI_KEY>
FWFKVBSXOORXSV-VWWRZKCASA-N
> <FORMULA>
C69H122N14O16
> <MOLECULAR_WEIGHT>
1403.817
> <EXACT_MASS>
1402.916323904
$$$$
PDB for NP0331414 (Tolypocladamide B)HEADER PROTEIN 23-DEC-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-DEC-22 0 HETATM 1 O UNK 0 -22.841 11.867 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -21.923 10.631 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -22.535 9.218 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -24.065 9.041 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -24.982 10.277 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -26.512 10.101 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -24.371 11.691 0.000 0.00 0.00 C+0 HETATM 8 N UNK 0 -21.617 7.981 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 -20.087 8.158 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -19.169 6.921 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -19.781 5.508 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -21.311 5.331 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -21.923 3.918 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -22.229 6.568 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 -17.639 7.098 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 -16.721 5.861 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -15.192 6.038 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -14.580 7.451 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -13.050 7.628 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -12.438 9.041 0.000 0.00 0.00 C+0 HETATM 21 N UNK 0 -13.356 10.277 0.000 0.00 0.00 N+0 HETATM 22 O UNK 0 -10.908 9.218 0.000 0.00 0.00 O+0 HETATM 23 N UNK 0 -14.274 4.801 0.000 0.00 0.00 N+0 HETATM 24 C UNK 0 -12.744 4.978 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -11.826 3.741 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -13.062 2.824 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -10.589 4.659 0.000 0.00 0.00 C+0 HETATM 28 N UNK 0 -10.908 2.505 0.000 0.00 0.00 N+0 HETATM 29 C UNK 0 -9.378 2.682 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -8.460 1.445 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -9.697 0.527 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.224 2.363 0.000 0.00 0.00 C+0 HETATM 33 N UNK 0 -7.542 0.208 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 -6.013 0.385 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.095 -0.851 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.707 -2.265 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.236 -2.441 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.848 -3.855 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 -9.378 -4.031 0.000 0.00 0.00 N+0 HETATM 40 O UNK 0 -6.930 -5.091 0.000 0.00 0.00 O+0 HETATM 41 N UNK 0 -3.565 -0.675 0.000 0.00 0.00 N+0 HETATM 42 C UNK 0 -2.647 -1.911 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.117 -1.735 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.199 -2.971 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.811 -4.384 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 0.107 -5.621 0.000 0.00 0.00 C+0 HETATM 47 N UNK 0 1.637 -5.444 0.000 0.00 0.00 N+0 HETATM 48 O UNK 0 -0.505 -7.034 0.000 0.00 0.00 O+0 HETATM 49 N UNK 0 -0.505 -0.322 0.000 0.00 0.00 N+0 HETATM 50 C UNK 0 1.025 -0.145 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 1.637 1.268 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 3.050 0.656 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 0.223 1.880 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 0.047 3.410 0.000 0.00 0.00 C+0 HETATM 55 N UNK 0 2.249 2.682 0.000 0.00 0.00 N+0 HETATM 56 C UNK 0 3.778 2.858 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 4.390 4.271 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 5.920 4.448 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 6.532 5.861 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 6.838 3.211 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 6.226 1.798 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 8.368 3.388 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 9.286 2.152 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 10.816 2.328 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 11.734 1.092 0.000 0.00 0.00 C+0 HETATM 66 N UNK 0 3.472 5.508 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 4.084 6.921 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 3.166 8.158 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 1.627 8.142 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 1.136 9.602 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 2.372 10.519 0.000 0.00 0.00 C+0 HETATM 72 N UNK 0 3.627 9.627 0.000 0.00 0.00 N+0 HETATM 73 C UNK 0 5.087 10.118 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 5.392 11.628 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 3.882 11.932 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 5.696 13.137 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 4.542 14.156 0.000 0.00 0.00 C+0 HETATM 78 N UNK 0 6.901 11.323 0.000 0.00 0.00 N+0 HETATM 79 C UNK 0 7.920 12.478 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 7.429 13.937 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 8.448 15.092 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 7.957 16.552 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 8.976 17.707 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 8.485 19.167 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 9.503 20.322 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 9.013 21.781 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 10.031 22.936 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 9.540 24.396 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 9.430 12.173 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 6.242 9.099 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 5.614 7.098 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 4.696 1.622 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 1.943 -1.381 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -3.259 -3.325 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -5.401 1.798 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -8.766 4.095 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 -12.132 6.391 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -17.333 4.448 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -19.475 9.571 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 8 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 CONECT 8 3 9 CONECT 9 8 10 99 CONECT 10 9 11 15 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 CONECT 15 10 16 CONECT 16 15 17 98 CONECT 17 16 18 23 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 CONECT 23 17 24 CONECT 24 23 25 97 CONECT 25 24 26 27 28 CONECT 26 25 CONECT 27 25 CONECT 28 25 29 CONECT 29 28 30 96 CONECT 30 29 31 32 33 CONECT 31 30 CONECT 32 30 CONECT 33 30 34 CONECT 34 33 35 95 CONECT 35 34 36 41 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 CONECT 41 35 42 CONECT 42 41 43 94 CONECT 43 42 44 49 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 CONECT 49 43 50 CONECT 50 49 51 93 CONECT 51 50 52 53 55 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 CONECT 55 51 56 CONECT 56 55 57 92 CONECT 57 56 58 66 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 62 CONECT 61 60 CONECT 62 60 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 CONECT 66 57 67 CONECT 67 66 68 91 CONECT 68 67 69 72 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 68 73 CONECT 73 72 74 90 CONECT 74 73 75 76 78 CONECT 75 74 CONECT 76 74 77 CONECT 77 76 CONECT 78 74 79 CONECT 79 78 80 89 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 CONECT 89 79 CONECT 90 73 CONECT 91 67 CONECT 92 56 CONECT 93 50 CONECT 94 42 CONECT 95 34 CONECT 96 29 CONECT 97 24 CONECT 98 16 CONECT 99 9 MASTER 0 0 0 0 0 0 0 0 99 0 198 0 END SMILES for NP0331414 (Tolypocladamide B)CCCCCCCCCC(=O)N[C@](C)(CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](O)[C@H](C)C\C=C\C)C(=O)N[C@](C)(CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)CC(C)C INCHI for NP0331414 (Tolypocladamide B)InChI=1S/C69H122N14O16/c1-16-20-22-23-24-25-26-30-53(88)79-69(15,19-4)65(99)83-37-27-29-49(83)60(94)78-54(55(89)43(9)28-21-17-2)61(95)81-68(14,18-3)64(98)77-46(32-35-51(71)86)56(90)74-47(33-36-52(72)87)59(93)80-67(12,13)63(97)82-66(10,11)62(96)76-45(31-34-50(70)85)57(91)75-48(39-42(7)8)58(92)73-44(40-84)38-41(5)6/h17,21,41-49,54-55,84,89H,16,18-20,22-40H2,1-15H3,(H2,70,85)(H2,71,86)(H2,72,87)(H,73,92)(H,74,90)(H,75,91)(H,76,96)(H,77,98)(H,78,94)(H,79,88)(H,80,93)(H,81,95)(H,82,97)/b21-17+/t43-,44+,45+,46+,47+,48+,49+,54+,55+,68-,69-/m1/s1 3D Structure for NP0331414 (Tolypocladamide B) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C69H122N14O16 | |||||||||||||||
| Average Mass | 1403.8170 Da | |||||||||||||||
| Monoisotopic Mass | 1402.91632 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CCCCCCCCCC(=O)N[C@](C)(CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](O)[C@H](C)C\C=C\C)C(=O)N[C@](C)(CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)CC(C)C | |||||||||||||||
| InChI Identifier | InChI=1S/C69H122N14O16/c1-16-20-22-23-24-25-26-30-53(88)79-69(15,19-4)65(99)83-37-27-29-49(83)60(94)78-54(55(89)43(9)28-21-17-2)61(95)81-68(14,18-3)64(98)77-46(32-35-51(71)86)56(90)74-47(33-36-52(72)87)59(93)80-67(12,13)63(97)82-66(10,11)62(96)76-45(31-34-50(70)85)57(91)75-48(39-42(7)8)58(92)73-44(40-84)38-41(5)6/h17,21,41-49,54-55,84,89H,16,18-20,22-40H2,1-15H3,(H2,70,85)(H2,71,86)(H2,72,87)(H,73,92)(H,74,90)(H,75,91)(H,76,96)(H,77,98)(H,78,94)(H,79,88)(H,80,93)(H,81,95)(H,82,97)/b21-17+/t43-,44+,45+,46+,47+,48+,49+,54+,55+,68-,69-/m1/s1 | |||||||||||||||
| InChI Key | FWFKVBSXOORXSV-VWWRZKCASA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
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| Predicted Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||
| 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 | Not Available | |||||||||||||||
