Showing NP-Card for Cyanopeptolin 1000A (NP0006356)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:23:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:54:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006356 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyanopeptolin 1000A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyanopeptolin 1000A belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Cyanopeptolin 1000A is found in Microcystis sp. Based on a literature review very few articles have been published on Cyanopeptolin 1000A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006356 (Cyanopeptolin 1000A)
Mrv1652307012119043D
151153 0 0 0 0 999 V2000
11.7500 -0.1281 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8478 -0.1549 0.2399 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0790 0.9675 1.1539 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9940 2.3678 0.8062 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8492 3.1110 0.3512 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1512 2.9523 -0.8973 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4788 1.6876 -1.2480 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4693 1.2058 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2167 1.9356 0.7001 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8042 -0.0273 -0.4976 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8105 -0.3872 0.5207 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2231 -1.7073 1.1615 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1986 -2.0675 2.1964 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5387 -3.3517 2.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7477 -3.7776 3.7428 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6711 -4.0984 2.5919 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4673 -0.6081 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4459 -1.2638 -1.1505 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3103 -0.0995 0.4818 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9477 -0.1974 0.0740 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8105 -0.1412 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5432 0.6975 -2.0176 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9465 -0.9411 -2.1832 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0663 -1.8684 -1.6776 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4228 -3.2545 -2.1287 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8009 -3.5588 -1.5736 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2890 -4.9060 -2.0015 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4336 -6.0516 -1.5298 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3619 -6.0860 -0.0728 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.3789 -1.5878 -2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3065 -0.9418 -3.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6477 -1.9731 -1.8929 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2072 -1.8145 -0.5694 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6049 -2.8120 0.3977 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6221 -3.7440 0.9715 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7584 -3.0689 1.6605 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2932 -2.5043 2.8128 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2874 -2.0356 0.7066 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6990 -2.0634 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1516 -2.2577 -1.7091 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3084 -1.2412 1.3290 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3866 -2.2172 1.7221 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0141 -3.0987 0.7472 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7878 -2.5840 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9991 -4.0685 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7128 0.0482 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7391 -0.1004 -0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2855 1.3872 0.9300 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3736 2.3063 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0423 2.0520 0.6501 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8828 2.3148 -0.8483 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0250 3.1753 -1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1738 2.6839 -1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1855 3.5604 -2.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0742 4.9271 -2.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0885 5.8028 -2.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9062 5.4143 -1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9167 4.5480 -1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8595 1.6635 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9416 0.4859 1.9061 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6282 2.2566 1.6447 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5708 2.7376 0.7798 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7280 4.1784 0.4304 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6937 5.0481 1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7614 4.7887 -0.4966 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7025 4.1878 -1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0849 1.8234 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8098 1.4210 -1.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1684 1.2682 -0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0884 0.9087 0.6502 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9811 2.0930 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6613 -0.7448 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1978 -0.5189 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0218 0.9397 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8267 -0.4236 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2345 -1.1046 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3546 0.7898 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1010 0.7579 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4151 2.9515 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8632 2.6383 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0870 3.0930 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1770 4.2621 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3385 3.7668 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8601 3.1674 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1553 0.9267 -1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8764 1.9413 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9974 -0.6409 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7309 0.3742 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1844 -2.4560 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1943 -1.6194 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1781 -2.1977 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2029 -1.2943 3.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7409 -5.0856 2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4608 0.4422 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5334 -1.1860 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0374 -0.8671 -3.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1238 -1.8756 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4162 -3.3276 -3.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2551 -4.0275 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7987 -3.5308 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4769 -2.7865 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3484 -4.9778 -3.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3088 -5.0933 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8145 -7.0189 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3999 -5.9359 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3406 -7.0752 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 -5.5752 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3327 -2.4512 -2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0036 -0.7702 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1119 -2.2725 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9020 -3.4425 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1104 -4.3757 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0192 -4.4847 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5225 -3.8181 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4372 -2.0595 2.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9108 -1.0361 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2361 -1.5302 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0902 -2.8512 2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2792 -3.8494 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1991 -2.3174 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4137 -3.4742 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6140 -1.8739 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4155 -4.7120 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7527 -3.4513 1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3662 -4.6671 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1571 3.3545 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4130 2.3059 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3314 2.0686 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2257 3.1465 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9529 2.7997 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9479 1.3380 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2792 1.6269 -2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0926 3.1755 -2.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8351 6.1051 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8367 6.4894 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0113 4.9591 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3670 2.4001 2.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6215 2.7967 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7617 4.4232 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7637 4.7886 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5984 4.7631 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7581 6.1250 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0766 5.8675 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2647 4.9258 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7362 3.9416 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3565 4.9629 -2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0121 3.3655 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5636 0.5854 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9540 2.0698 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2131 2.0799 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5447 3.0683 0.7862 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 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
11 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 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
24 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
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
38 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
41 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 2 0 0 0 0
50 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
62 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 20 1 0 0 0 0
39 33 1 0 0 0 0
58 52 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
2 75 1 0 0 0 0
2 76 1 0 0 0 0
3 77 1 0 0 0 0
3 78 1 0 0 0 0
4 79 1 0 0 0 0
4 80 1 0 0 0 0
5 81 1 0 0 0 0
5 82 1 0 0 0 0
6 83 1 0 0 0 0
6 84 1 0 0 0 0
7 85 1 0 0 0 0
7 86 1 0 0 0 0
10 87 1 0 0 0 0
11 88 1 1 0 0 0
12 89 1 0 0 0 0
12 90 1 0 0 0 0
13 91 1 0 0 0 0
13 92 1 0 0 0 0
16 93 1 0 0 0 0
19 94 1 0 0 0 0
20 95 1 1 0 0 0
23 96 1 0 0 0 0
24 97 1 1 0 0 0
25 98 1 0 0 0 0
25 99 1 0 0 0 0
26100 1 0 0 0 0
26101 1 0 0 0 0
27102 1 0 0 0 0
27103 1 0 0 0 0
28104 1 0 0 0 0
28105 1 0 0 0 0
29106 1 0 0 0 0
29107 1 0 0 0 0
32108 1 0 0 0 0
33109 1 1 0 0 0
34110 1 0 0 0 0
34111 1 0 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
36114 1 1 0 0 0
37115 1 0 0 0 0
41116 1 1 0 0 0
42117 1 0 0 0 0
42118 1 0 0 0 0
43119 1 6 0 0 0
44120 1 0 0 0 0
44121 1 0 0 0 0
44122 1 0 0 0 0
45123 1 0 0 0 0
45124 1 0 0 0 0
45125 1 0 0 0 0
49126 1 0 0 0 0
49127 1 0 0 0 0
49128 1 0 0 0 0
50129 1 1 0 0 0
51130 1 0 0 0 0
51131 1 0 0 0 0
53132 1 0 0 0 0
54133 1 0 0 0 0
56134 1 0 0 0 0
57135 1 0 0 0 0
58136 1 0 0 0 0
61137 1 0 0 0 0
62138 1 1 0 0 0
63139 1 6 0 0 0
64140 1 0 0 0 0
64141 1 0 0 0 0
64142 1 0 0 0 0
65143 1 0 0 0 0
65144 1 0 0 0 0
66145 1 0 0 0 0
66146 1 0 0 0 0
66147 1 0 0 0 0
70148 1 1 0 0 0
71149 1 0 0 0 0
71150 1 0 0 0 0
71151 1 0 0 0 0
M END
3D MOL for NP0006356 (Cyanopeptolin 1000A)
RDKit 3D
151153 0 0 0 0 0 0 0 0999 V2000
11.7500 -0.1281 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8478 -0.1549 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0790 0.9675 1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9940 2.3678 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8492 3.1110 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1512 2.9523 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4788 1.6876 -1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4693 1.2058 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2167 1.9356 0.7001 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8042 -0.0273 -0.4976 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8105 -0.3872 0.5207 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2231 -1.7073 1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1986 -2.0675 2.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5387 -3.3517 2.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7477 -3.7776 3.7428 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6711 -4.0984 2.5919 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4673 -0.6081 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4459 -1.2638 -1.1505 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3103 -0.0995 0.4818 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9477 -0.1974 0.0740 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8105 -0.1412 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5432 0.6975 -2.0176 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9465 -0.9411 -2.1832 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0663 -1.8684 -1.6776 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4228 -3.2545 -2.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8009 -3.5588 -1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2890 -4.9060 -2.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4336 -6.0516 -1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3619 -6.0860 -0.0728 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3789 -1.5878 -2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3065 -0.9418 -3.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6477 -1.9731 -1.8929 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2072 -1.8145 -0.5694 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6049 -2.8120 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6221 -3.7440 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7584 -3.0689 1.6605 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2932 -2.5043 2.8128 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2874 -2.0356 0.7066 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6990 -2.0634 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1516 -2.2577 -1.7091 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3084 -1.2412 1.3290 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3866 -2.2172 1.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0141 -3.0987 0.7472 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7878 -2.5840 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9991 -4.0685 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7128 0.0482 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7391 -0.1004 -0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2855 1.3872 0.9300 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3736 2.3063 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0423 2.0520 0.6501 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8828 2.3148 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0250 3.1753 -1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1738 2.6839 -1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1855 3.5604 -2.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0742 4.9271 -2.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0885 5.8028 -2.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9062 5.4143 -1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9167 4.5480 -1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8595 1.6635 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9416 0.4859 1.9061 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6282 2.2566 1.6447 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5708 2.7376 0.7798 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7280 4.1784 0.4304 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6937 5.0481 1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7614 4.7887 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7025 4.1878 -1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0849 1.8234 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8098 1.4210 -1.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1684 1.2682 -0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0884 0.9087 0.6502 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9811 2.0930 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6613 -0.7448 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1978 -0.5189 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0218 0.9397 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8267 -0.4236 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2345 -1.1046 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3546 0.7898 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1010 0.7579 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4151 2.9515 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8632 2.6383 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0870 3.0930 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1770 4.2621 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3385 3.7668 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8601 3.1674 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1553 0.9267 -1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8764 1.9413 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9974 -0.6409 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7309 0.3742 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1844 -2.4560 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1943 -1.6194 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1781 -2.1977 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2029 -1.2943 3.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7409 -5.0856 2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4608 0.4422 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5334 -1.1860 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0374 -0.8671 -3.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1238 -1.8756 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4162 -3.3276 -3.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2551 -4.0275 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7987 -3.5308 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4769 -2.7865 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3484 -4.9778 -3.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3088 -5.0933 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8145 -7.0189 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3999 -5.9359 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3406 -7.0752 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 -5.5752 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3327 -2.4512 -2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0036 -0.7702 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1119 -2.2725 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9020 -3.4425 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1104 -4.3757 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0192 -4.4847 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5225 -3.8181 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4372 -2.0595 2.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9108 -1.0361 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2361 -1.5302 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0902 -2.8512 2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2792 -3.8494 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1991 -2.3174 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4137 -3.4742 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6140 -1.8739 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4155 -4.7120 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7527 -3.4513 1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3662 -4.6671 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1571 3.3545 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4130 2.3059 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3314 2.0686 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2257 3.1465 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9529 2.7997 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9479 1.3380 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2792 1.6269 -2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0926 3.1755 -2.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8351 6.1051 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8367 6.4894 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0113 4.9591 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3670 2.4001 2.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6215 2.7967 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7617 4.4232 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7637 4.7886 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5984 4.7631 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7581 6.1250 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0766 5.8675 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2647 4.9258 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7362 3.9416 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3565 4.9629 -2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0121 3.3655 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5636 0.5854 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9540 2.0698 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2131 2.0799 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5447 3.0683 0.7862 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 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
11 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
24 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
39 40 2 0
38 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
43 45 1 0
41 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
55 56 1 0
55 57 1 0
57 58 2 0
50 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
62 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
70 20 1 0
39 33 1 0
58 52 1 0
1 72 1 0
1 73 1 0
1 74 1 0
2 75 1 0
2 76 1 0
3 77 1 0
3 78 1 0
4 79 1 0
4 80 1 0
5 81 1 0
5 82 1 0
6 83 1 0
6 84 1 0
7 85 1 0
7 86 1 0
10 87 1 0
11 88 1 1
12 89 1 0
12 90 1 0
13 91 1 0
13 92 1 0
16 93 1 0
19 94 1 0
20 95 1 1
23 96 1 0
24 97 1 1
25 98 1 0
25 99 1 0
26100 1 0
26101 1 0
27102 1 0
27103 1 0
28104 1 0
28105 1 0
29106 1 0
29107 1 0
32108 1 0
33109 1 1
34110 1 0
34111 1 0
35112 1 0
35113 1 0
36114 1 1
37115 1 0
41116 1 1
42117 1 0
42118 1 0
43119 1 6
44120 1 0
44121 1 0
44122 1 0
45123 1 0
45124 1 0
45125 1 0
49126 1 0
49127 1 0
49128 1 0
50129 1 1
51130 1 0
51131 1 0
53132 1 0
54133 1 0
56134 1 0
57135 1 0
58136 1 0
61137 1 0
62138 1 1
63139 1 6
64140 1 0
64141 1 0
64142 1 0
65143 1 0
65144 1 0
66145 1 0
66146 1 0
66147 1 0
70148 1 1
71149 1 0
71150 1 0
71151 1 0
M END
3D SDF for NP0006356 (Cyanopeptolin 1000A)
Mrv1652307012119043D
151153 0 0 0 0 999 V2000
11.7500 -0.1281 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8478 -0.1549 0.2399 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0790 0.9675 1.1539 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9940 2.3678 0.8062 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8492 3.1110 0.3512 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1512 2.9523 -0.8973 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4788 1.6876 -1.2480 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4693 1.2058 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2167 1.9356 0.7001 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8042 -0.0273 -0.4976 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8105 -0.3872 0.5207 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2231 -1.7073 1.1615 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1986 -2.0675 2.1964 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5387 -3.3517 2.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7477 -3.7776 3.7428 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6711 -4.0984 2.5919 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4673 -0.6081 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4459 -1.2638 -1.1505 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3103 -0.0995 0.4818 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9477 -0.1974 0.0740 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8105 -0.1412 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5432 0.6975 -2.0176 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9465 -0.9411 -2.1832 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0663 -1.8684 -1.6776 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4228 -3.2545 -2.1287 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8009 -3.5588 -1.5736 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2890 -4.9060 -2.0015 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4336 -6.0516 -1.5298 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3619 -6.0860 -0.0728 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.3789 -1.5878 -2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3065 -0.9418 -3.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6477 -1.9731 -1.8929 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2072 -1.8145 -0.5694 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6049 -2.8120 0.3977 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6221 -3.7440 0.9715 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7584 -3.0689 1.6605 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2932 -2.5043 2.8128 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2874 -2.0356 0.7066 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6990 -2.0634 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1516 -2.2577 -1.7091 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3084 -1.2412 1.3290 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3866 -2.2172 1.7221 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0141 -3.0987 0.7472 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7878 -2.5840 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9991 -4.0685 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7128 0.0482 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7391 -0.1004 -0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2855 1.3872 0.9300 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3736 2.3063 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0423 2.0520 0.6501 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8828 2.3148 -0.8483 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0250 3.1753 -1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1738 2.6839 -1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1855 3.5604 -2.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0742 4.9271 -2.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0885 5.8028 -2.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9062 5.4143 -1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9167 4.5480 -1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8595 1.6635 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9416 0.4859 1.9061 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6282 2.2566 1.6447 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5708 2.7376 0.7798 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7280 4.1784 0.4304 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6937 5.0481 1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7614 4.7887 -0.4966 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7025 4.1878 -1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0849 1.8234 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8098 1.4210 -1.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1684 1.2682 -0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0884 0.9087 0.6502 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9811 2.0930 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6613 -0.7448 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1978 -0.5189 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0218 0.9397 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8267 -0.4236 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2345 -1.1046 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3546 0.7898 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1010 0.7579 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4151 2.9515 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8632 2.6383 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0870 3.0930 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1770 4.2621 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3385 3.7668 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8601 3.1674 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1553 0.9267 -1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8764 1.9413 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9974 -0.6409 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7309 0.3742 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1844 -2.4560 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1943 -1.6194 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1781 -2.1977 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2029 -1.2943 3.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7409 -5.0856 2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4608 0.4422 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5334 -1.1860 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0374 -0.8671 -3.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1238 -1.8756 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4162 -3.3276 -3.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2551 -4.0275 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7987 -3.5308 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4769 -2.7865 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3484 -4.9778 -3.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3088 -5.0933 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8145 -7.0189 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3999 -5.9359 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3406 -7.0752 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 -5.5752 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3327 -2.4512 -2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0036 -0.7702 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1119 -2.2725 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9020 -3.4425 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1104 -4.3757 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0192 -4.4847 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5225 -3.8181 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4372 -2.0595 2.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9108 -1.0361 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2361 -1.5302 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0902 -2.8512 2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2792 -3.8494 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1991 -2.3174 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4137 -3.4742 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6140 -1.8739 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4155 -4.7120 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7527 -3.4513 1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3662 -4.6671 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1571 3.3545 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4130 2.3059 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3314 2.0686 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2257 3.1465 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9529 2.7997 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9479 1.3380 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2792 1.6269 -2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0926 3.1755 -2.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8351 6.1051 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8367 6.4894 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0113 4.9591 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3670 2.4001 2.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6215 2.7967 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7617 4.4232 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7637 4.7886 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5984 4.7631 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7581 6.1250 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0766 5.8675 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2647 4.9258 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7362 3.9416 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3565 4.9629 -2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0121 3.3655 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5636 0.5854 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9540 2.0698 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2131 2.0799 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5447 3.0683 0.7862 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 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
11 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 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
24 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
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
38 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
41 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 2 0 0 0 0
50 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
62 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 20 1 0 0 0 0
39 33 1 0 0 0 0
58 52 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
2 75 1 0 0 0 0
2 76 1 0 0 0 0
3 77 1 0 0 0 0
3 78 1 0 0 0 0
4 79 1 0 0 0 0
4 80 1 0 0 0 0
5 81 1 0 0 0 0
5 82 1 0 0 0 0
6 83 1 0 0 0 0
6 84 1 0 0 0 0
7 85 1 0 0 0 0
7 86 1 0 0 0 0
10 87 1 0 0 0 0
11 88 1 1 0 0 0
12 89 1 0 0 0 0
12 90 1 0 0 0 0
13 91 1 0 0 0 0
13 92 1 0 0 0 0
16 93 1 0 0 0 0
19 94 1 0 0 0 0
20 95 1 1 0 0 0
23 96 1 0 0 0 0
24 97 1 1 0 0 0
25 98 1 0 0 0 0
25 99 1 0 0 0 0
26100 1 0 0 0 0
26101 1 0 0 0 0
27102 1 0 0 0 0
27103 1 0 0 0 0
28104 1 0 0 0 0
28105 1 0 0 0 0
29106 1 0 0 0 0
29107 1 0 0 0 0
32108 1 0 0 0 0
33109 1 1 0 0 0
34110 1 0 0 0 0
34111 1 0 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
36114 1 1 0 0 0
37115 1 0 0 0 0
41116 1 1 0 0 0
42117 1 0 0 0 0
42118 1 0 0 0 0
43119 1 6 0 0 0
44120 1 0 0 0 0
44121 1 0 0 0 0
44122 1 0 0 0 0
45123 1 0 0 0 0
45124 1 0 0 0 0
45125 1 0 0 0 0
49126 1 0 0 0 0
49127 1 0 0 0 0
49128 1 0 0 0 0
50129 1 1 0 0 0
51130 1 0 0 0 0
51131 1 0 0 0 0
53132 1 0 0 0 0
54133 1 0 0 0 0
56134 1 0 0 0 0
57135 1 0 0 0 0
58136 1 0 0 0 0
61137 1 0 0 0 0
62138 1 1 0 0 0
63139 1 6 0 0 0
64140 1 0 0 0 0
64141 1 0 0 0 0
64142 1 0 0 0 0
65143 1 0 0 0 0
65144 1 0 0 0 0
66145 1 0 0 0 0
66146 1 0 0 0 0
66147 1 0 0 0 0
70148 1 1 0 0 0
71149 1 0 0 0 0
71150 1 0 0 0 0
71151 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006356
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C50H80N8O13/c1-8-10-11-12-13-17-39(60)52-35(23-25-41(62)63)45(65)56-43-31(6)71-50(70)42(30(5)9-2)55-46(66)37(28-32-18-20-33(59)21-19-32)57(7)49(69)38(27-29(3)4)58-40(61)24-22-36(48(58)68)54-44(64)34(53-47(43)67)16-14-15-26-51/h18-21,29-31,34-38,40,42-43,59,61H,8-17,22-28,51H2,1-7H3,(H,52,60)(H,53,67)(H,54,64)(H,55,66)(H,56,65)(H,62,63)/t30-,31+,34+,35+,36+,37+,38+,40+,42+,43-/m0/s1
> <INCHI_KEY>
DNLVCEDLSFGAHN-UHFFFAOYSA-N
> <FORMULA>
C50H80N8O13
> <MOLECULAR_WEIGHT>
1001.233
> <EXACT_MASS>
1000.584484668
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
151
> <JCHEM_AVERAGE_POLARIZABILITY>
108.52778349682927
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-{[(2R,5R,8R,11R,12S,15R,18R,21R)-15-(4-aminobutyl)-8-[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-4-octanamidobutanoic acid
> <ALOGPS_LOGP>
-0.46
> <JCHEM_LOGP>
0.0714542187705021
> <ALOGPS_LOGS>
-4.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.420853368376052
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.793119583318818
> <JCHEM_PKA_STRONGEST_BASIC>
10.260423156711392
> <JCHEM_POLAR_SURFACE_AREA>
316.2
> <JCHEM_REFRACTIVITY>
259.52650000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.68e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(2R,5R,8R,11R,12S,15R,18R,21R)-15-(4-aminobutyl)-8-[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-4-octanamidobutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006356 (Cyanopeptolin 1000A)
RDKit 3D
151153 0 0 0 0 0 0 0 0999 V2000
11.7500 -0.1281 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8478 -0.1549 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0790 0.9675 1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9940 2.3678 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8492 3.1110 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1512 2.9523 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4788 1.6876 -1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4693 1.2058 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2167 1.9356 0.7001 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8042 -0.0273 -0.4976 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8105 -0.3872 0.5207 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2231 -1.7073 1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1986 -2.0675 2.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5387 -3.3517 2.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7477 -3.7776 3.7428 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6711 -4.0984 2.5919 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4673 -0.6081 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4459 -1.2638 -1.1505 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3103 -0.0995 0.4818 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9477 -0.1974 0.0740 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8105 -0.1412 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5432 0.6975 -2.0176 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9465 -0.9411 -2.1832 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0663 -1.8684 -1.6776 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4228 -3.2545 -2.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8009 -3.5588 -1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2890 -4.9060 -2.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4336 -6.0516 -1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3619 -6.0860 -0.0728 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3789 -1.5878 -2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3065 -0.9418 -3.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6477 -1.9731 -1.8929 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2072 -1.8145 -0.5694 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6049 -2.8120 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6221 -3.7440 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7584 -3.0689 1.6605 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2932 -2.5043 2.8128 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2874 -2.0356 0.7066 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6990 -2.0634 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1516 -2.2577 -1.7091 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3084 -1.2412 1.3290 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3866 -2.2172 1.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0141 -3.0987 0.7472 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7878 -2.5840 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9991 -4.0685 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7128 0.0482 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7391 -0.1004 -0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2855 1.3872 0.9300 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3736 2.3063 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0423 2.0520 0.6501 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8828 2.3148 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0250 3.1753 -1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1738 2.6839 -1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1855 3.5604 -2.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0742 4.9271 -2.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0885 5.8028 -2.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9062 5.4143 -1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9167 4.5480 -1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8595 1.6635 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9416 0.4859 1.9061 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6282 2.2566 1.6447 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5708 2.7376 0.7798 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7280 4.1784 0.4304 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6937 5.0481 1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7614 4.7887 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7025 4.1878 -1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0849 1.8234 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8098 1.4210 -1.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1684 1.2682 -0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0884 0.9087 0.6502 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9811 2.0930 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6613 -0.7448 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1978 -0.5189 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0218 0.9397 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8267 -0.4236 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2345 -1.1046 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3546 0.7898 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1010 0.7579 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4151 2.9515 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8632 2.6383 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0870 3.0930 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1770 4.2621 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3385 3.7668 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8601 3.1674 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1553 0.9267 -1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8764 1.9413 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9974 -0.6409 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7309 0.3742 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1844 -2.4560 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1943 -1.6194 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1781 -2.1977 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2029 -1.2943 3.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7409 -5.0856 2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4608 0.4422 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5334 -1.1860 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0374 -0.8671 -3.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1238 -1.8756 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4162 -3.3276 -3.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2551 -4.0275 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7987 -3.5308 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4769 -2.7865 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3484 -4.9778 -3.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3088 -5.0933 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8145 -7.0189 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3999 -5.9359 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3406 -7.0752 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 -5.5752 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3327 -2.4512 -2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0036 -0.7702 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1119 -2.2725 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9020 -3.4425 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1104 -4.3757 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0192 -4.4847 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5225 -3.8181 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4372 -2.0595 2.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9108 -1.0361 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2361 -1.5302 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0902 -2.8512 2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2792 -3.8494 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1991 -2.3174 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4137 -3.4742 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6140 -1.8739 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4155 -4.7120 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7527 -3.4513 1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3662 -4.6671 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1571 3.3545 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4130 2.3059 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3314 2.0686 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2257 3.1465 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9529 2.7997 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9479 1.3380 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2792 1.6269 -2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0926 3.1755 -2.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8351 6.1051 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8367 6.4894 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0113 4.9591 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3670 2.4001 2.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6215 2.7967 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7617 4.4232 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7637 4.7886 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5984 4.7631 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7581 6.1250 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0766 5.8675 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2647 4.9258 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7362 3.9416 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3565 4.9629 -2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0121 3.3655 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5636 0.5854 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9540 2.0698 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2131 2.0799 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5447 3.0683 0.7862 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 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
11 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
24 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
39 40 2 0
38 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
43 45 1 0
41 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
55 56 1 0
55 57 1 0
57 58 2 0
50 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
62 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
70 20 1 0
39 33 1 0
58 52 1 0
1 72 1 0
1 73 1 0
1 74 1 0
2 75 1 0
2 76 1 0
3 77 1 0
3 78 1 0
4 79 1 0
4 80 1 0
5 81 1 0
5 82 1 0
6 83 1 0
6 84 1 0
7 85 1 0
7 86 1 0
10 87 1 0
11 88 1 1
12 89 1 0
12 90 1 0
13 91 1 0
13 92 1 0
16 93 1 0
19 94 1 0
20 95 1 1
23 96 1 0
24 97 1 1
25 98 1 0
25 99 1 0
26100 1 0
26101 1 0
27102 1 0
27103 1 0
28104 1 0
28105 1 0
29106 1 0
29107 1 0
32108 1 0
33109 1 1
34110 1 0
34111 1 0
35112 1 0
35113 1 0
36114 1 1
37115 1 0
41116 1 1
42117 1 0
42118 1 0
43119 1 6
44120 1 0
44121 1 0
44122 1 0
45123 1 0
45124 1 0
45125 1 0
49126 1 0
49127 1 0
49128 1 0
50129 1 1
51130 1 0
51131 1 0
53132 1 0
54133 1 0
56134 1 0
57135 1 0
58136 1 0
61137 1 0
62138 1 1
63139 1 6
64140 1 0
64141 1 0
64142 1 0
65143 1 0
65144 1 0
66145 1 0
66146 1 0
66147 1 0
70148 1 1
71149 1 0
71150 1 0
71151 1 0
M END
PDB for NP0006356 (Cyanopeptolin 1000A)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 11.750 -0.128 -0.982 0.00 0.00 C+0 HETATM 2 C UNK 0 10.848 -0.155 0.240 0.00 0.00 C+0 HETATM 3 C UNK 0 11.079 0.968 1.154 0.00 0.00 C+0 HETATM 4 C UNK 0 10.994 2.368 0.806 0.00 0.00 C+0 HETATM 5 C UNK 0 9.849 3.111 0.351 0.00 0.00 C+0 HETATM 6 C UNK 0 9.151 2.952 -0.897 0.00 0.00 C+0 HETATM 7 C UNK 0 8.479 1.688 -1.248 0.00 0.00 C+0 HETATM 8 C UNK 0 7.469 1.206 -0.299 0.00 0.00 C+0 HETATM 9 O UNK 0 7.217 1.936 0.700 0.00 0.00 O+0 HETATM 10 N UNK 0 6.804 -0.027 -0.498 0.00 0.00 N+0 HETATM 11 C UNK 0 5.811 -0.387 0.521 0.00 0.00 C+0 HETATM 12 C UNK 0 6.223 -1.707 1.161 0.00 0.00 C+0 HETATM 13 C UNK 0 5.199 -2.067 2.196 0.00 0.00 C+0 HETATM 14 C UNK 0 5.539 -3.352 2.870 0.00 0.00 C+0 HETATM 15 O UNK 0 4.748 -3.778 3.743 0.00 0.00 O+0 HETATM 16 O UNK 0 6.671 -4.098 2.592 0.00 0.00 O+0 HETATM 17 C UNK 0 4.467 -0.608 -0.096 0.00 0.00 C+0 HETATM 18 O UNK 0 4.446 -1.264 -1.151 0.00 0.00 O+0 HETATM 19 N UNK 0 3.310 -0.100 0.482 0.00 0.00 N+0 HETATM 20 C UNK 0 1.948 -0.197 0.074 0.00 0.00 C+0 HETATM 21 C UNK 0 1.811 -0.141 -1.438 0.00 0.00 C+0 HETATM 22 O UNK 0 2.543 0.698 -2.018 0.00 0.00 O+0 HETATM 23 N UNK 0 0.947 -0.941 -2.183 0.00 0.00 N+0 HETATM 24 C UNK 0 -0.066 -1.868 -1.678 0.00 0.00 C+0 HETATM 25 C UNK 0 0.423 -3.255 -2.129 0.00 0.00 C+0 HETATM 26 C UNK 0 1.801 -3.559 -1.574 0.00 0.00 C+0 HETATM 27 C UNK 0 2.289 -4.906 -2.002 0.00 0.00 C+0 HETATM 28 C UNK 0 1.434 -6.052 -1.530 0.00 0.00 C+0 HETATM 29 N UNK 0 1.362 -6.086 -0.073 0.00 0.00 N+0 HETATM 30 C UNK 0 -1.379 -1.588 -2.352 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.307 -0.942 -3.439 0.00 0.00 O+0 HETATM 32 N UNK 0 -2.648 -1.973 -1.893 0.00 0.00 N+0 HETATM 33 C UNK 0 -3.207 -1.815 -0.569 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.605 -2.812 0.398 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.622 -3.744 0.972 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.758 -3.069 1.661 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.293 -2.504 2.813 0.00 0.00 O+0 HETATM 38 N UNK 0 -5.287 -2.036 0.707 0.00 0.00 N+0 HETATM 39 C UNK 0 -4.699 -2.063 -0.544 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.152 -2.258 -1.709 0.00 0.00 O+0 HETATM 41 C UNK 0 -6.308 -1.241 1.329 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.387 -2.217 1.722 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.014 -3.099 0.747 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.788 -2.584 -0.414 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.999 -4.069 1.473 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.713 0.048 0.796 0.00 0.00 C+0 HETATM 47 O UNK 0 -7.739 -0.100 -0.010 0.00 0.00 O+0 HETATM 48 N UNK 0 -6.285 1.387 0.930 0.00 0.00 N+0 HETATM 49 C UNK 0 -7.374 2.306 1.423 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.042 2.052 0.650 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.883 2.315 -0.848 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.025 3.175 -1.332 0.00 0.00 C+0 HETATM 53 C UNK 0 -7.174 2.684 -1.890 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.185 3.560 -2.298 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.074 4.927 -2.159 0.00 0.00 C+0 HETATM 56 O UNK 0 -9.088 5.803 -2.567 0.00 0.00 O+0 HETATM 57 C UNK 0 -6.906 5.414 -1.592 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.917 4.548 -1.194 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.860 1.664 1.372 0.00 0.00 C+0 HETATM 60 O UNK 0 -3.942 0.486 1.906 0.00 0.00 O+0 HETATM 61 N UNK 0 -2.628 2.257 1.645 0.00 0.00 N+0 HETATM 62 C UNK 0 -1.571 2.738 0.780 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.728 4.178 0.430 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.694 5.048 1.714 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.761 4.789 -0.497 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.703 4.188 -1.878 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.085 1.823 -0.243 0.00 0.00 C+0 HETATM 68 O UNK 0 -1.810 1.421 -1.239 0.00 0.00 O+0 HETATM 69 O UNK 0 0.168 1.268 -0.308 0.00 0.00 O+0 HETATM 70 C UNK 0 1.088 0.909 0.650 0.00 0.00 C+0 HETATM 71 C UNK 0 1.981 2.093 1.042 0.00 0.00 C+0 HETATM 72 H UNK 0 12.661 -0.745 -0.829 0.00 0.00 H+0 HETATM 73 H UNK 0 11.198 -0.519 -1.849 0.00 0.00 H+0 HETATM 74 H UNK 0 12.022 0.940 -1.150 0.00 0.00 H+0 HETATM 75 H UNK 0 9.827 -0.424 -0.009 0.00 0.00 H+0 HETATM 76 H UNK 0 11.235 -1.105 0.827 0.00 0.00 H+0 HETATM 77 H UNK 0 10.355 0.790 2.038 0.00 0.00 H+0 HETATM 78 H UNK 0 12.101 0.758 1.679 0.00 0.00 H+0 HETATM 79 H UNK 0 11.415 2.951 1.734 0.00 0.00 H+0 HETATM 80 H UNK 0 11.863 2.638 0.051 0.00 0.00 H+0 HETATM 81 H UNK 0 9.087 3.093 1.236 0.00 0.00 H+0 HETATM 82 H UNK 0 10.177 4.262 0.389 0.00 0.00 H+0 HETATM 83 H UNK 0 8.338 3.767 -1.008 0.00 0.00 H+0 HETATM 84 H UNK 0 9.860 3.167 -1.792 0.00 0.00 H+0 HETATM 85 H UNK 0 9.155 0.927 -1.640 0.00 0.00 H+0 HETATM 86 H UNK 0 7.876 1.941 -2.255 0.00 0.00 H+0 HETATM 87 H UNK 0 6.997 -0.641 -1.304 0.00 0.00 H+0 HETATM 88 H UNK 0 5.731 0.374 1.303 0.00 0.00 H+0 HETATM 89 H UNK 0 6.184 -2.456 0.351 0.00 0.00 H+0 HETATM 90 H UNK 0 7.194 -1.619 1.656 0.00 0.00 H+0 HETATM 91 H UNK 0 4.178 -2.198 1.773 0.00 0.00 H+0 HETATM 92 H UNK 0 5.203 -1.294 3.011 0.00 0.00 H+0 HETATM 93 H UNK 0 6.741 -5.086 2.541 0.00 0.00 H+0 HETATM 94 H UNK 0 3.461 0.442 1.406 0.00 0.00 H+0 HETATM 95 H UNK 0 1.533 -1.186 0.305 0.00 0.00 H+0 HETATM 96 H UNK 0 1.037 -0.867 -3.246 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.124 -1.876 -0.601 0.00 0.00 H+0 HETATM 98 H UNK 0 0.416 -3.328 -3.225 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.255 -4.027 -1.743 0.00 0.00 H+0 HETATM 100 H UNK 0 1.799 -3.531 -0.468 0.00 0.00 H+0 HETATM 101 H UNK 0 2.477 -2.787 -2.015 0.00 0.00 H+0 HETATM 102 H UNK 0 2.348 -4.978 -3.120 0.00 0.00 H+0 HETATM 103 H UNK 0 3.309 -5.093 -1.643 0.00 0.00 H+0 HETATM 104 H UNK 0 1.815 -7.019 -1.883 0.00 0.00 H+0 HETATM 105 H UNK 0 0.400 -5.936 -1.895 0.00 0.00 H+0 HETATM 106 H UNK 0 1.341 -7.075 0.275 0.00 0.00 H+0 HETATM 107 H UNK 0 2.190 -5.575 0.330 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.333 -2.451 -2.575 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.004 -0.770 -0.251 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.112 -2.272 1.234 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.902 -3.442 -0.180 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.110 -4.376 1.763 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.019 -4.485 0.261 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.523 -3.818 1.898 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.437 -2.059 2.770 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.911 -1.036 2.451 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.236 -1.530 2.114 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.090 -2.851 2.599 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.279 -3.849 0.300 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.199 -2.317 -1.311 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.414 -3.474 -0.835 0.00 0.00 H+0 HETATM 122 H UNK 0 -9.614 -1.874 -0.160 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.415 -4.712 0.697 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.753 -3.451 1.950 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.366 -4.667 2.162 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.157 3.354 1.139 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.413 2.306 2.524 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.331 2.069 0.921 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.226 3.147 0.993 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.953 2.800 -1.115 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.948 1.338 -1.350 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.279 1.627 -2.017 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.093 3.176 -2.738 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.835 6.105 -1.985 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.837 6.489 -1.491 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.011 4.959 -0.756 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.367 2.400 2.706 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.622 2.797 1.470 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.762 4.423 0.038 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.764 4.789 2.231 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.598 4.763 2.281 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.758 6.125 1.425 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.077 5.867 -0.685 0.00 0.00 H+0 HETATM 144 H UNK 0 0.265 4.926 -0.062 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.736 3.942 -2.254 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.357 4.963 -2.635 0.00 0.00 H+0 HETATM 147 H UNK 0 0.012 3.365 -1.997 0.00 0.00 H+0 HETATM 148 H UNK 0 0.564 0.585 1.566 0.00 0.00 H+0 HETATM 149 H UNK 0 2.954 2.070 0.493 0.00 0.00 H+0 HETATM 150 H UNK 0 2.213 2.080 2.119 0.00 0.00 H+0 HETATM 151 H UNK 0 1.545 3.068 0.786 0.00 0.00 H+0 CONECT 1 2 72 73 74 CONECT 2 1 3 75 76 CONECT 3 2 4 77 78 CONECT 4 3 5 79 80 CONECT 5 4 6 81 82 CONECT 6 5 7 83 84 CONECT 7 6 8 85 86 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 87 CONECT 11 10 12 17 88 CONECT 12 11 13 89 90 CONECT 13 12 14 91 92 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 93 CONECT 17 11 18 19 CONECT 18 17 CONECT 19 17 20 94 CONECT 20 19 21 70 95 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 96 CONECT 24 23 25 30 97 CONECT 25 24 26 98 99 CONECT 26 25 27 100 101 CONECT 27 26 28 102 103 CONECT 28 27 29 104 105 CONECT 29 28 106 107 CONECT 30 24 31 32 CONECT 31 30 CONECT 32 30 33 108 CONECT 33 32 34 39 109 CONECT 34 33 35 110 111 CONECT 35 34 36 112 113 CONECT 36 35 37 38 114 CONECT 37 36 115 CONECT 38 36 39 41 CONECT 39 38 40 33 CONECT 40 39 CONECT 41 38 42 46 116 CONECT 42 41 43 117 118 CONECT 43 42 44 45 119 CONECT 44 43 120 121 122 CONECT 45 43 123 124 125 CONECT 46 41 47 48 CONECT 47 46 CONECT 48 46 49 50 CONECT 49 48 126 127 128 CONECT 50 48 51 59 129 CONECT 51 50 52 130 131 CONECT 52 51 53 58 CONECT 53 52 54 132 CONECT 54 53 55 133 CONECT 55 54 56 57 CONECT 56 55 134 CONECT 57 55 58 135 CONECT 58 57 52 136 CONECT 59 50 60 61 CONECT 60 59 CONECT 61 59 62 137 CONECT 62 61 63 67 138 CONECT 63 62 64 65 139 CONECT 64 63 140 141 142 CONECT 65 63 66 143 144 CONECT 66 65 145 146 147 CONECT 67 62 68 69 CONECT 68 67 CONECT 69 67 70 CONECT 70 69 71 20 148 CONECT 71 70 149 150 151 CONECT 72 1 CONECT 73 1 CONECT 74 1 CONECT 75 2 CONECT 76 2 CONECT 77 3 CONECT 78 3 CONECT 79 4 CONECT 80 4 CONECT 81 5 CONECT 82 5 CONECT 83 6 CONECT 84 6 CONECT 85 7 CONECT 86 7 CONECT 87 10 CONECT 88 11 CONECT 89 12 CONECT 90 12 CONECT 91 13 CONECT 92 13 CONECT 93 16 CONECT 94 19 CONECT 95 20 CONECT 96 23 CONECT 97 24 CONECT 98 25 CONECT 99 25 CONECT 100 26 CONECT 101 26 CONECT 102 27 CONECT 103 27 CONECT 104 28 CONECT 105 28 CONECT 106 29 CONECT 107 29 CONECT 108 32 CONECT 109 33 CONECT 110 34 CONECT 111 34 CONECT 112 35 CONECT 113 35 CONECT 114 36 CONECT 115 37 CONECT 116 41 CONECT 117 42 CONECT 118 42 CONECT 119 43 CONECT 120 44 CONECT 121 44 CONECT 122 44 CONECT 123 45 CONECT 124 45 CONECT 125 45 CONECT 126 49 CONECT 127 49 CONECT 128 49 CONECT 129 50 CONECT 130 51 CONECT 131 51 CONECT 132 53 CONECT 133 54 CONECT 134 56 CONECT 135 57 CONECT 136 58 CONECT 137 61 CONECT 138 62 CONECT 139 63 CONECT 140 64 CONECT 141 64 CONECT 142 64 CONECT 143 65 CONECT 144 65 CONECT 145 66 CONECT 146 66 CONECT 147 66 CONECT 148 70 CONECT 149 71 CONECT 150 71 CONECT 151 71 MASTER 0 0 0 0 0 0 0 0 151 0 306 0 END SMILES for NP0006356 (Cyanopeptolin 1000A)[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0006356 (Cyanopeptolin 1000A)InChI=1S/C50H80N8O13/c1-8-10-11-12-13-17-39(60)52-35(23-25-41(62)63)45(65)56-43-31(6)71-50(70)42(30(5)9-2)55-46(66)37(28-32-18-20-33(59)21-19-32)57(7)49(69)38(27-29(3)4)58-40(61)24-22-36(48(58)68)54-44(64)34(53-47(43)67)16-14-15-26-51/h18-21,29-31,34-38,40,42-43,59,61H,8-17,22-28,51H2,1-7H3,(H,52,60)(H,53,67)(H,54,64)(H,55,66)(H,56,65)(H,62,63)/t30-,31+,34+,35+,36+,37+,38+,40+,42+,43-/m0/s1 3D Structure for NP0006356 (Cyanopeptolin 1000A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C50H80N8O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1001.2330 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1000.58448 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-4-{[(2R,5R,8R,11R,12S,15R,18R,21R)-15-(4-aminobutyl)-8-[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-4-octanamidobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R)-4-{[(2R,5R,8R,11R,12S,15R,18R,21R)-15-(4-aminobutyl)-8-[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-4-octanamidobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCC(=O)NC(CCC(O)=O)C(=O)NC1C(C)OC(=O)C(NC(=O)C(CC2=CC=C(O)C=C2)N(C)C(=O)C(CC(C)C)N2C(O)CCC(NC(=O)C(CCCCN)NC1=O)C2=O)C(C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H80N8O13/c1-8-10-11-12-13-17-39(60)52-35(23-25-41(62)63)45(65)56-43-31(6)71-50(70)42(30(5)9-2)55-46(66)37(28-32-18-20-33(59)21-19-32)57(7)49(69)38(27-29(3)4)58-40(61)24-22-36(48(58)68)54-44(64)34(53-47(43)67)16-14-15-26-51/h18-21,29-31,34-38,40,42-43,59,61H,8-17,22-28,51H2,1-7H3,(H,52,60)(H,53,67)(H,54,64)(H,55,66)(H,56,65)(H,62,63) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DNLVCEDLSFGAHN-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027636 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683915 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
