Showing NP-Card for Grassypeptolide D (NP0010222)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:48:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:05:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010222 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Grassypeptolide D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Grassypeptolide D is found in Leptolyngbya sp. Based on a literature review a small amount of articles have been published on Grassypeptolide D. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0010222 (Grassypeptolide D)
Mrv1652307012121313D
159164 0 0 0 0 999 V2000
3.8944 -6.6664 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3890 -6.6071 -1.0843 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9521 -5.7542 -2.2744 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5248 -5.6422 -2.3926 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3920 -4.8473 -1.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1040 -4.0526 -2.4660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7228 -4.7341 -0.2866 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7683 -6.1227 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3201 -3.9798 0.4668 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5192 -2.3439 0.5921 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1478 -3.0688 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0037 -4.1949 -0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4857 -2.4921 0.6544 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9924 -3.2556 1.8559 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3021 -2.8767 2.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4378 -3.5641 2.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6880 -3.1760 2.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8060 -2.0742 3.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6549 -1.3684 3.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4275 -1.7607 3.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3604 -2.4927 -0.4836 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9826 -3.7823 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6455 -1.3845 -1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8845 -1.1486 -1.4924 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7728 -0.5113 -2.0770 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5450 -1.1750 -2.6805 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0784 -0.0059 -3.5153 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3371 1.1683 -2.5846 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1471 0.6194 -1.4621 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2036 1.1056 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1597 0.9922 0.6082 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3325 1.7686 0.5208 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3979 2.3132 -0.3646 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9401 3.3617 -1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6605 2.7462 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9196 2.6494 1.5853 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8767 2.7133 2.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7525 3.4193 1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2303 3.2773 2.9246 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0039 4.3162 0.8855 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6344 5.6090 0.4702 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0167 6.5144 1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2835 6.4581 2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6618 7.3121 3.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7646 8.2265 3.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5038 8.2829 3.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1551 7.4339 2.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4281 3.7571 -0.2815 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1180 3.8073 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1132 3.8024 -1.9128 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0445 3.8679 0.2412 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5421 5.3170 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1386 2.8825 -0.0740 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6447 1.8948 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3336 3.5945 -0.4683 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2960 3.1932 -1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5591 4.0028 -2.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0484 1.8958 -1.3896 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1690 1.9533 -2.4430 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5502 2.2498 -3.8107 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9730 3.0403 -2.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7337 1.7138 -0.1299 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0796 0.5400 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5386 0.6385 1.7118 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9848 -0.8337 -0.0274 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2833 -1.5421 -0.0777 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0382 -1.7160 1.1854 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3417 -2.4684 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3101 -2.5584 2.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8617 -1.5547 0.5277 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2079 -1.0675 1.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3064 -2.7300 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8878 -3.5951 0.7982 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2013 -2.9721 -1.5334 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3377 -1.9009 -2.1649 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3753 -2.9877 -3.3062 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6750 -4.4742 -2.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6918 -4.2442 -1.6997 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3536 -6.0719 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1775 -7.7310 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3580 -6.4984 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0789 -6.1821 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0019 -7.6099 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3698 -6.3460 -3.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0976 -6.2947 -3.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4204 -6.8642 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8023 -6.4401 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1978 -6.1669 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4566 -4.3657 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2887 -3.8689 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3556 -1.4385 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2820 -3.0481 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 -4.3581 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4748 -4.4638 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5984 -3.7267 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7695 -1.7529 3.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7726 -0.5043 4.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5574 -1.1577 3.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7644 -4.1936 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6782 -4.5839 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1092 -3.6516 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2973 -0.0940 -2.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7827 -2.0607 -3.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7247 -1.2954 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6463 0.0719 -4.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0112 -0.0973 -3.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9239 1.8833 -3.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3476 1.5117 -2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8257 0.8625 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7502 1.4659 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4426 3.2421 -2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8631 3.4619 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3758 4.3350 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3897 2.9564 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6116 3.6560 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1456 1.8724 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3083 2.4139 3.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6697 1.9703 2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3155 3.7024 2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0682 4.6546 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7977 6.1603 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4115 5.5143 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9945 5.7594 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6483 7.2947 3.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0689 8.8976 4.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7799 8.9880 3.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1661 7.5034 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6997 3.7028 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5912 5.9247 0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1235 5.5861 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9669 5.6078 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3557 2.2756 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7929 2.2173 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5654 1.7482 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1001 0.8751 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4724 4.5299 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4091 1.0415 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7025 1.0070 -2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4465 2.1054 -3.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9731 1.5181 -4.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8532 3.2507 -4.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6176 3.5771 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9972 2.6351 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6893 -0.6780 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0932 -2.5440 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9282 -1.0223 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4021 -0.7543 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0016 -3.4736 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7903 -1.9875 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0096 -2.5353 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3831 -3.0283 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0292 -1.9119 3.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9439 -3.4120 2.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9858 0.0170 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2242 -1.5440 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7904 -1.2388 2.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2311 -2.8871 -1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6640 -1.4087 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8986 -1.2171 -2.8296 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
5 7 1 0 0 0 0
7 8 1 1 0 0 0
7 9 1 0 0 0 0
9 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 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
13 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
32 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
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40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
40 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
58 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
65 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 3 1 0 0 0 0
12 7 1 0 0 0 0
20 15 1 0 0 0 0
29 25 1 0 0 0 0
47 42 1 0 0 0 0
78 74 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 0 0 0 0
2 83 1 0 0 0 0
3 84 1 6 0 0 0
4 85 1 0 0 0 0
8 86 1 0 0 0 0
8 87 1 0 0 0 0
8 88 1 0 0 0 0
9 89 1 0 0 0 0
9 90 1 0 0 0 0
13 91 1 1 0 0 0
14 92 1 0 0 0 0
14 93 1 0 0 0 0
16 94 1 0 0 0 0
17 95 1 0 0 0 0
18 96 1 0 0 0 0
19 97 1 0 0 0 0
20 98 1 0 0 0 0
22 99 1 0 0 0 0
22100 1 0 0 0 0
22101 1 0 0 0 0
25102 1 6 0 0 0
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27105 1 0 0 0 0
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28107 1 0 0 0 0
28108 1 0 0 0 0
32109 1 1 0 0 0
33110 1 6 0 0 0
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34113 1 0 0 0 0
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65144 1 6 0 0 0
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67147 1 1 0 0 0
68148 1 0 0 0 0
68149 1 0 0 0 0
68150 1 0 0 0 0
69151 1 0 0 0 0
69152 1 0 0 0 0
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71154 1 0 0 0 0
71155 1 0 0 0 0
71156 1 0 0 0 0
74157 1 6 0 0 0
75158 1 0 0 0 0
75159 1 0 0 0 0
M END
3D MOL for NP0010222 (Grassypeptolide D)
RDKit 3D
159164 0 0 0 0 0 0 0 0999 V2000
3.8944 -6.6664 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3890 -6.6071 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9521 -5.7542 -2.2744 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5248 -5.6422 -2.3926 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3920 -4.8473 -1.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1040 -4.0526 -2.4660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7228 -4.7341 -0.2866 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7683 -6.1227 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3201 -3.9798 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5192 -2.3439 0.5921 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1478 -3.0688 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0037 -4.1949 -0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4857 -2.4921 0.6544 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9924 -3.2556 1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3021 -2.8767 2.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4378 -3.5641 2.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6880 -3.1760 2.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8060 -2.0742 3.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6549 -1.3684 3.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4275 -1.7607 3.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3604 -2.4927 -0.4836 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9826 -3.7823 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6455 -1.3845 -1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8845 -1.1486 -1.4924 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7728 -0.5113 -2.0770 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5450 -1.1750 -2.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0784 -0.0059 -3.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3371 1.1683 -2.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1471 0.6194 -1.4621 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2036 1.1056 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1597 0.9922 0.6082 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3325 1.7686 0.5208 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3979 2.3132 -0.3646 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9401 3.3617 -1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6605 2.7462 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9196 2.6494 1.5853 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8767 2.7133 2.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7525 3.4193 1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2303 3.2773 2.9246 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0039 4.3162 0.8855 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6344 5.6090 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0167 6.5144 1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2835 6.4581 2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6618 7.3121 3.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7646 8.2265 3.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5038 8.2829 3.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1551 7.4339 2.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4281 3.7571 -0.2815 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1180 3.8073 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1132 3.8024 -1.9128 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0445 3.8679 0.2412 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5421 5.3170 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1386 2.8825 -0.0740 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6447 1.8948 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3336 3.5945 -0.4683 N 0 0 0 0 0 0 0 0 0 0 0 0
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75158 1 0
75159 1 0
M END
3D SDF for NP0010222 (Grassypeptolide D)
Mrv1652307012121313D
159164 0 0 0 0 999 V2000
3.8944 -6.6664 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3890 -6.6071 -1.0843 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9521 -5.7542 -2.2744 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.0796 0.5400 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8878 -3.5951 0.7982 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.0016 -3.4736 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 83 1 0 0 0 0
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75158 1 0 0 0 0
75159 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010222
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]2([H])N=C(SC2([H])[H])[C@]([H])(N([H])C(=O)[C@@]2(N=C(SC2([H])[H])[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C1=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H81N9O10S2/c1-13-39-49-59-40(30-77-49)51(70)63(10)42(27-32(2)3)47(68)61-45(36(8)67)48(69)58-35(7)34(6)55(74)76-44(29-38-23-18-15-19-24-38)53(72)65(12)46(33(4)5)54(73)66-26-20-25-41(66)52(71)64(11)43(28-37-21-16-14-17-22-37)50-62-57(9,31-78-50)56(75)60-39/h14-19,21-24,32-36,39-46,67H,13,20,25-31H2,1-12H3,(H,58,69)(H,60,75)(H,61,68)/t34-,35-,36-,39-,40+,41+,42-,43+,44+,45-,46+,57-/m1/s1
> <INCHI_KEY>
FKVLMCJKLNRPEK-VLPKDPSOSA-N
> <FORMULA>
C57H81N9O10S2
> <MOLECULAR_WEIGHT>
1116.45
> <EXACT_MASS>
1115.554782192
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
159
> <JCHEM_AVERAGE_POLARIZABILITY>
119.64965112638784
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,5S,9S,12S,18S,21S,24R,25R,28R,31R,34R)-9,21-dibenzyl-2-ethyl-28-[(1R)-1-hydroxyethyl]-5,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.1^{5,8}.0^{12,16}]octatriaconta-1(37),8(38)-dien-4,11,17,20,23,27,30,33-octone
> <ALOGPS_LOGP>
4.41
> <JCHEM_LOGP>
4.578904389666667
> <ALOGPS_LOGS>
-5.21
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.604396114567564
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.849121568455928
> <JCHEM_PKA_STRONGEST_BASIC>
1.7698179541605215
> <JCHEM_POLAR_SURFACE_AREA>
239.79000000000002
> <JCHEM_REFRACTIVITY>
299.27980000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.90e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,9S,12S,18S,21S,24R,25R,28R,31R,34R)-9,21-dibenzyl-2-ethyl-28-[(1R)-1-hydroxyethyl]-18-isopropyl-5,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.1^{5,8}.0^{12,16}]octatriaconta-1(37),8(38)-dien-4,11,17,20,23,27,30,33-octone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010222 (Grassypeptolide D)
RDKit 3D
159164 0 0 0 0 0 0 0 0999 V2000
3.8944 -6.6664 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0796 0.5400 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.3101 -2.5584 2.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8617 -1.5547 0.5277 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2079 -1.0675 1.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3064 -2.7300 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8878 -3.5951 0.7982 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2013 -2.9721 -1.5334 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3377 -1.9009 -2.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3753 -2.9877 -3.3062 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6750 -4.4742 -2.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6918 -4.2442 -1.6997 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.6997 3.7028 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1235 5.5861 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9669 5.6078 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3557 2.2756 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7929 2.2173 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8986 -1.2171 -2.8296 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
5 7 1 0
7 8 1 1
7 9 1 0
9 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 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
13 21 1 0
21 22 1 0
21 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
33 35 1 0
32 36 1 0
36 37 1 0
36 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 2 0
40 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
58 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
65 70 1 0
70 71 1 0
70 72 1 0
72 73 2 0
72 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 2 0
77 3 1 0
12 7 1 0
20 15 1 0
29 25 1 0
47 42 1 0
78 74 1 0
1 79 1 0
1 80 1 0
1 81 1 0
2 82 1 0
2 83 1 0
3 84 1 6
4 85 1 0
8 86 1 0
8 87 1 0
8 88 1 0
9 89 1 0
9 90 1 0
13 91 1 1
14 92 1 0
14 93 1 0
16 94 1 0
17 95 1 0
18 96 1 0
19 97 1 0
20 98 1 0
22 99 1 0
22100 1 0
22101 1 0
25102 1 6
26103 1 0
26104 1 0
27105 1 0
27106 1 0
28107 1 0
28108 1 0
32109 1 1
33110 1 6
34111 1 0
34112 1 0
34113 1 0
35114 1 0
35115 1 0
35116 1 0
37117 1 0
37118 1 0
37119 1 0
40120 1 1
41121 1 0
41122 1 0
43123 1 0
44124 1 0
45125 1 0
46126 1 0
47127 1 0
51128 1 1
52129 1 0
52130 1 0
52131 1 0
53132 1 1
54133 1 0
54134 1 0
54135 1 0
55136 1 0
58137 1 6
59138 1 6
60139 1 0
60140 1 0
60141 1 0
61142 1 0
62143 1 0
65144 1 6
66145 1 0
66146 1 0
67147 1 1
68148 1 0
68149 1 0
68150 1 0
69151 1 0
69152 1 0
69153 1 0
71154 1 0
71155 1 0
71156 1 0
74157 1 6
75158 1 0
75159 1 0
M END
PDB for NP0010222 (Grassypeptolide D)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 3.894 -6.666 -1.062 0.00 0.00 C+0 HETATM 2 C UNK 0 2.389 -6.607 -1.084 0.00 0.00 C+0 HETATM 3 C UNK 0 1.952 -5.754 -2.274 0.00 0.00 C+0 HETATM 4 N UNK 0 0.525 -5.642 -2.393 0.00 0.00 N+0 HETATM 5 C UNK 0 -0.392 -4.847 -1.730 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.104 -4.053 -2.466 0.00 0.00 O+0 HETATM 7 C UNK 0 -0.723 -4.734 -0.287 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.768 -6.123 0.385 0.00 0.00 C+0 HETATM 9 C UNK 0 0.320 -3.980 0.467 0.00 0.00 C+0 HETATM 10 S UNK 0 -0.519 -2.344 0.592 0.00 0.00 S+0 HETATM 11 C UNK 0 -2.148 -3.069 0.371 0.00 0.00 C+0 HETATM 12 N UNK 0 -2.004 -4.195 -0.077 0.00 0.00 N+0 HETATM 13 C UNK 0 -3.486 -2.492 0.654 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.992 -3.256 1.856 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.302 -2.877 2.372 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.438 -3.564 2.074 0.00 0.00 C+0 HETATM 17 C UNK 0 -7.688 -3.176 2.559 0.00 0.00 C+0 HETATM 18 C UNK 0 -7.806 -2.074 3.363 0.00 0.00 C+0 HETATM 19 C UNK 0 -6.655 -1.368 3.672 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.428 -1.761 3.187 0.00 0.00 C+0 HETATM 21 N UNK 0 -4.360 -2.493 -0.484 0.00 0.00 N+0 HETATM 22 C UNK 0 -4.983 -3.782 -0.759 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.646 -1.385 -1.350 0.00 0.00 C+0 HETATM 24 O UNK 0 -5.885 -1.149 -1.492 0.00 0.00 O+0 HETATM 25 C UNK 0 -3.773 -0.511 -2.077 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.545 -1.175 -2.680 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.078 -0.006 -3.515 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.337 1.168 -2.585 0.00 0.00 C+0 HETATM 29 N UNK 0 -3.147 0.619 -1.462 0.00 0.00 N+0 HETATM 30 C UNK 0 -3.204 1.106 -0.162 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.160 0.992 0.608 0.00 0.00 O+0 HETATM 32 C UNK 0 -4.332 1.769 0.521 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.398 2.313 -0.365 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.940 3.362 -1.355 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.660 2.746 0.313 0.00 0.00 C+0 HETATM 36 N UNK 0 -3.920 2.649 1.585 0.00 0.00 N+0 HETATM 37 C UNK 0 -4.877 2.713 2.729 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.753 3.419 1.729 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.230 3.277 2.925 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.004 4.316 0.886 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.634 5.609 0.470 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.017 6.514 1.562 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.284 6.458 2.089 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.662 7.312 3.133 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.765 8.226 3.650 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.504 8.283 3.126 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.155 7.434 2.101 0.00 0.00 C+0 HETATM 48 O UNK 0 -1.428 3.757 -0.282 0.00 0.00 O+0 HETATM 49 C UNK 0 -0.118 3.807 -0.655 0.00 0.00 C+0 HETATM 50 O UNK 0 0.113 3.802 -1.913 0.00 0.00 O+0 HETATM 51 C UNK 0 1.044 3.868 0.241 0.00 0.00 C+0 HETATM 52 C UNK 0 1.542 5.317 0.230 0.00 0.00 C+0 HETATM 53 C UNK 0 2.139 2.882 -0.074 0.00 0.00 C+0 HETATM 54 C UNK 0 1.645 1.895 -1.083 0.00 0.00 C+0 HETATM 55 N UNK 0 3.334 3.595 -0.468 0.00 0.00 N+0 HETATM 56 C UNK 0 4.296 3.193 -1.408 0.00 0.00 C+0 HETATM 57 O UNK 0 4.559 4.003 -2.366 0.00 0.00 O+0 HETATM 58 C UNK 0 5.048 1.896 -1.390 0.00 0.00 C+0 HETATM 59 C UNK 0 6.169 1.953 -2.443 0.00 0.00 C+0 HETATM 60 C UNK 0 5.550 2.250 -3.811 0.00 0.00 C+0 HETATM 61 O UNK 0 6.973 3.040 -2.091 0.00 0.00 O+0 HETATM 62 N UNK 0 5.734 1.714 -0.130 0.00 0.00 N+0 HETATM 63 C UNK 0 6.080 0.540 0.510 0.00 0.00 C+0 HETATM 64 O UNK 0 6.539 0.639 1.712 0.00 0.00 O+0 HETATM 65 C UNK 0 5.985 -0.834 -0.027 0.00 0.00 C+0 HETATM 66 C UNK 0 7.283 -1.542 -0.078 0.00 0.00 C+0 HETATM 67 C UNK 0 8.038 -1.716 1.185 0.00 0.00 C+0 HETATM 68 C UNK 0 9.342 -2.468 0.832 0.00 0.00 C+0 HETATM 69 C UNK 0 7.310 -2.558 2.175 0.00 0.00 C+0 HETATM 70 N UNK 0 4.862 -1.555 0.528 0.00 0.00 N+0 HETATM 71 C UNK 0 4.208 -1.067 1.757 0.00 0.00 C+0 HETATM 72 C UNK 0 4.306 -2.730 -0.047 0.00 0.00 C+0 HETATM 73 O UNK 0 3.888 -3.595 0.798 0.00 0.00 O+0 HETATM 74 C UNK 0 4.201 -2.972 -1.533 0.00 0.00 C+0 HETATM 75 C UNK 0 3.338 -1.901 -2.165 0.00 0.00 C+0 HETATM 76 S UNK 0 2.375 -2.988 -3.306 0.00 0.00 S+0 HETATM 77 C UNK 0 2.675 -4.474 -2.358 0.00 0.00 C+0 HETATM 78 N UNK 0 3.692 -4.244 -1.700 0.00 0.00 N+0 HETATM 79 H UNK 0 4.354 -6.072 -0.248 0.00 0.00 H+0 HETATM 80 H UNK 0 4.178 -7.731 -0.807 0.00 0.00 H+0 HETATM 81 H UNK 0 4.358 -6.498 -2.059 0.00 0.00 H+0 HETATM 82 H UNK 0 2.079 -6.182 -0.119 0.00 0.00 H+0 HETATM 83 H UNK 0 2.002 -7.610 -1.279 0.00 0.00 H+0 HETATM 84 H UNK 0 2.370 -6.346 -3.151 0.00 0.00 H+0 HETATM 85 H UNK 0 0.098 -6.295 -3.144 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.420 -6.864 -0.389 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.802 -6.440 0.623 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.198 -6.167 1.311 0.00 0.00 H+0 HETATM 89 H UNK 0 0.457 -4.366 1.507 0.00 0.00 H+0 HETATM 90 H UNK 0 1.289 -3.869 0.020 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.356 -1.438 1.090 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.282 -3.048 2.728 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.863 -4.358 1.731 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.475 -4.464 1.469 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.598 -3.727 2.317 0.00 0.00 H+0 HETATM 96 H UNK 0 -8.770 -1.753 3.758 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.773 -0.504 4.309 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.557 -1.158 3.468 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.764 -4.194 -1.773 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.678 -4.584 -0.075 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.109 -3.652 -0.801 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.297 -0.094 -2.992 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.783 -2.061 -3.273 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.725 -1.295 -1.943 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.646 0.072 -4.471 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.011 -0.097 -3.801 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.924 1.883 -3.172 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.348 1.512 -2.265 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.826 0.863 1.044 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.750 1.466 -1.055 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.443 3.242 -2.352 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.863 3.462 -1.435 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.376 4.335 -0.973 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.390 2.956 -0.539 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.612 3.656 0.899 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.146 1.872 0.823 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.308 2.414 3.667 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.670 1.970 2.655 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.316 3.702 2.855 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.068 4.655 1.464 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.798 6.160 -0.076 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.412 5.514 -0.300 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.995 5.759 1.701 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.648 7.295 3.569 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.069 8.898 4.476 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.780 8.988 3.509 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.166 7.503 1.715 0.00 0.00 H+0 HETATM 128 H UNK 0 0.700 3.703 1.294 0.00 0.00 H+0 HETATM 129 H UNK 0 0.591 5.925 0.305 0.00 0.00 H+0 HETATM 130 H UNK 0 2.123 5.586 1.110 0.00 0.00 H+0 HETATM 131 H UNK 0 1.967 5.608 -0.747 0.00 0.00 H+0 HETATM 132 H UNK 0 2.356 2.276 0.859 0.00 0.00 H+0 HETATM 133 H UNK 0 1.793 2.217 -2.119 0.00 0.00 H+0 HETATM 134 H UNK 0 0.565 1.748 -0.887 0.00 0.00 H+0 HETATM 135 H UNK 0 2.100 0.875 -0.899 0.00 0.00 H+0 HETATM 136 H UNK 0 3.472 4.530 0.028 0.00 0.00 H+0 HETATM 137 H UNK 0 4.409 1.042 -1.685 0.00 0.00 H+0 HETATM 138 H UNK 0 6.702 1.007 -2.413 0.00 0.00 H+0 HETATM 139 H UNK 0 4.447 2.105 -3.776 0.00 0.00 H+0 HETATM 140 H UNK 0 5.973 1.518 -4.525 0.00 0.00 H+0 HETATM 141 H UNK 0 5.853 3.251 -4.159 0.00 0.00 H+0 HETATM 142 H UNK 0 6.618 3.577 -1.347 0.00 0.00 H+0 HETATM 143 H UNK 0 5.997 2.635 0.350 0.00 0.00 H+0 HETATM 144 H UNK 0 5.689 -0.678 -1.123 0.00 0.00 H+0 HETATM 145 H UNK 0 7.093 -2.544 -0.575 0.00 0.00 H+0 HETATM 146 H UNK 0 7.928 -1.022 -0.857 0.00 0.00 H+0 HETATM 147 H UNK 0 8.402 -0.754 1.607 0.00 0.00 H+0 HETATM 148 H UNK 0 9.002 -3.474 0.480 0.00 0.00 H+0 HETATM 149 H UNK 0 9.790 -1.988 -0.062 0.00 0.00 H+0 HETATM 150 H UNK 0 10.010 -2.535 1.692 0.00 0.00 H+0 HETATM 151 H UNK 0 6.383 -3.028 1.815 0.00 0.00 H+0 HETATM 152 H UNK 0 7.029 -1.912 3.045 0.00 0.00 H+0 HETATM 153 H UNK 0 7.944 -3.412 2.529 0.00 0.00 H+0 HETATM 154 H UNK 0 3.986 0.017 1.577 0.00 0.00 H+0 HETATM 155 H UNK 0 3.224 -1.544 1.913 0.00 0.00 H+0 HETATM 156 H UNK 0 4.790 -1.239 2.656 0.00 0.00 H+0 HETATM 157 H UNK 0 5.231 -2.887 -1.978 0.00 0.00 H+0 HETATM 158 H UNK 0 2.664 -1.409 -1.453 0.00 0.00 H+0 HETATM 159 H UNK 0 3.899 -1.217 -2.830 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 82 83 CONECT 3 2 4 77 84 CONECT 4 3 5 85 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 9 12 CONECT 8 7 86 87 88 CONECT 9 7 10 89 90 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 7 CONECT 13 11 14 21 91 CONECT 14 13 15 92 93 CONECT 15 14 16 20 CONECT 16 15 17 94 CONECT 17 16 18 95 CONECT 18 17 19 96 CONECT 19 18 20 97 CONECT 20 19 15 98 CONECT 21 13 22 23 CONECT 22 21 99 100 101 CONECT 23 21 24 25 CONECT 24 23 CONECT 25 23 26 29 102 CONECT 26 25 27 103 104 CONECT 27 26 28 105 106 CONECT 28 27 29 107 108 CONECT 29 28 30 25 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 36 109 CONECT 33 32 34 35 110 CONECT 34 33 111 112 113 CONECT 35 33 114 115 116 CONECT 36 32 37 38 CONECT 37 36 117 118 119 CONECT 38 36 39 40 CONECT 39 38 CONECT 40 38 41 48 120 CONECT 41 40 42 121 122 CONECT 42 41 43 47 CONECT 43 42 44 123 CONECT 44 43 45 124 CONECT 45 44 46 125 CONECT 46 45 47 126 CONECT 47 46 42 127 CONECT 48 40 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 53 128 CONECT 52 51 129 130 131 CONECT 53 51 54 55 132 CONECT 54 53 133 134 135 CONECT 55 53 56 136 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 62 137 CONECT 59 58 60 61 138 CONECT 60 59 139 140 141 CONECT 61 59 142 CONECT 62 58 63 143 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 70 144 CONECT 66 65 67 145 146 CONECT 67 66 68 69 147 CONECT 68 67 148 149 150 CONECT 69 67 151 152 153 CONECT 70 65 71 72 CONECT 71 70 154 155 156 CONECT 72 70 73 74 CONECT 73 72 CONECT 74 72 75 78 157 CONECT 75 74 76 158 159 CONECT 76 75 77 CONECT 77 76 78 3 CONECT 78 77 74 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 2 CONECT 83 2 CONECT 84 3 CONECT 85 4 CONECT 86 8 CONECT 87 8 CONECT 88 8 CONECT 89 9 CONECT 90 9 CONECT 91 13 CONECT 92 14 CONECT 93 14 CONECT 94 16 CONECT 95 17 CONECT 96 18 CONECT 97 19 CONECT 98 20 CONECT 99 22 CONECT 100 22 CONECT 101 22 CONECT 102 25 CONECT 103 26 CONECT 104 26 CONECT 105 27 CONECT 106 27 CONECT 107 28 CONECT 108 28 CONECT 109 32 CONECT 110 33 CONECT 111 34 CONECT 112 34 CONECT 113 34 CONECT 114 35 CONECT 115 35 CONECT 116 35 CONECT 117 37 CONECT 118 37 CONECT 119 37 CONECT 120 40 CONECT 121 41 CONECT 122 41 CONECT 123 43 CONECT 124 44 CONECT 125 45 CONECT 126 46 CONECT 127 47 CONECT 128 51 CONECT 129 52 CONECT 130 52 CONECT 131 52 CONECT 132 53 CONECT 133 54 CONECT 134 54 CONECT 135 54 CONECT 136 55 CONECT 137 58 CONECT 138 59 CONECT 139 60 CONECT 140 60 CONECT 141 60 CONECT 142 61 CONECT 143 62 CONECT 144 65 CONECT 145 66 CONECT 146 66 CONECT 147 67 CONECT 148 68 CONECT 149 68 CONECT 150 68 CONECT 151 69 CONECT 152 69 CONECT 153 69 CONECT 154 71 CONECT 155 71 CONECT 156 71 CONECT 157 74 CONECT 158 75 CONECT 159 75 MASTER 0 0 0 0 0 0 0 0 159 0 328 0 END SMILES for NP0010222 (Grassypeptolide D)[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]2([H])N=C(SC2([H])[H])[C@]([H])(N([H])C(=O)[C@@]2(N=C(SC2([H])[H])[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C1=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0010222 (Grassypeptolide D)InChI=1S/C57H81N9O10S2/c1-13-39-49-59-40(30-77-49)51(70)63(10)42(27-32(2)3)47(68)61-45(36(8)67)48(69)58-35(7)34(6)55(74)76-44(29-38-23-18-15-19-24-38)53(72)65(12)46(33(4)5)54(73)66-26-20-25-41(66)52(71)64(11)43(28-37-21-16-14-17-22-37)50-62-57(9,31-78-50)56(75)60-39/h14-19,21-24,32-36,39-46,67H,13,20,25-31H2,1-12H3,(H,58,69)(H,60,75)(H,61,68)/t34-,35-,36-,39-,40+,41+,42-,43+,44+,45-,46+,57-/m1/s1 3D Structure for NP0010222 (Grassypeptolide D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H81N9O10S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1116.4500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1115.55478 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,5S,9S,12S,18S,21S,24R,25R,28R,31R,34R)-9,21-dibenzyl-2-ethyl-28-[(1R)-1-hydroxyethyl]-5,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.1^{5,8}.0^{12,16}]octatriaconta-1(37),8(38)-dien-4,11,17,20,23,27,30,33-octone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,5S,9S,12S,18S,21S,24R,25R,28R,31R,34R)-9,21-dibenzyl-2-ethyl-28-[(1R)-1-hydroxyethyl]-18-isopropyl-5,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.1^{5,8}.0^{12,16}]octatriaconta-1(37),8(38)-dien-4,11,17,20,23,27,30,33-octone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H]1NC(=O)[C@@]2(C)CSC(=N2)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC2=CC=CC=C2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CSC1=N2)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H81N9O10S2/c1-13-39-49-59-40(30-77-49)51(70)63(10)42(27-32(2)3)47(68)61-45(36(8)67)48(69)58-35(7)34(6)55(74)76-44(29-38-23-18-15-19-24-38)53(72)65(12)46(33(4)5)54(73)66-26-20-25-41(66)52(71)64(11)43(28-37-21-16-14-17-22-37)50-62-57(9,31-78-50)56(75)60-39/h14-19,21-24,32-36,39-46,67H,13,20,25-31H2,1-12H3,(H,58,69)(H,60,75)(H,61,68)/t34-,35-,36-,39-,40+,41+,42-,43+,44+,45-,46+,57-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FKVLMCJKLNRPEK-VLPKDPSOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | NPA004891 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 26618712 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53492810 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
