Showing NP-Card for Desmethoxymajusculamide C (NP0008498)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:04:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008498 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Desmethoxymajusculamide C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,8S,14S,17S,20S,25S,28R,29S)-17-benzyl-2,8-bis[(2S)-butan-2-yl]-28-ethyl-3,9,18,23,26-pentahydroxy-7,13,16,20,22,22,25,29-octamethyl-14-(propan-2-yl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone 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. Desmethoxymajusculamide C is found in Lyngbya majuscula. Desmethoxymajusculamide C was first documented in 2009 (PMID: 19489598). Based on a literature review very few articles have been published on (2S,8S,14S,17S,20S,25S,28R,29S)-17-benzyl-2,8-bis[(2S)-butan-2-yl]-28-ethyl-3,9,18,23,26-pentahydroxy-7,13,16,20,22,22,25,29-octamethyl-14-(propan-2-yl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008498 (Desmethoxymajusculamide C)
Mrv1652307012119563D
146147 0 0 0 0 999 V2000
-9.5568 0.2098 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1827 0.0189 0.5492 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1998 -0.1534 -0.5775 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6913 -1.3992 -1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8063 -0.4796 -0.1486 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1556 0.4231 0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4096 1.6618 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7951 2.0048 2.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2329 2.8371 0.1400 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4974 3.6030 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0581 3.6078 0.6407 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3552 4.8529 1.4178 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0755 5.9352 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1766 2.7145 1.4162 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9108 3.1118 1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5358 2.8102 3.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9229 3.8987 1.0546 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2424 2.9272 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0739 4.6885 1.8795 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3175 4.7162 2.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8487 4.3380 3.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3569 5.1318 1.0256 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7766 5.8117 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2571 6.1971 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2209 3.9940 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9471 2.9163 1.3076 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3961 3.8892 -0.1481 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9908 5.2221 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0913 3.0639 -1.2781 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8430 1.6946 -1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6716 1.3335 -1.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6922 0.5465 -1.0498 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1110 0.5987 -1.5299 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9652 1.6635 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6755 1.5206 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5241 2.5032 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6843 3.6623 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9981 3.8305 -1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1460 2.8253 -1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1572 -0.6835 -1.6719 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7421 -0.5224 -3.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 -1.9258 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7066 -2.8953 -1.7806 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2932 -2.2437 0.3744 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3446 -3.3629 0.3664 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8801 -4.5956 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8773 -3.6621 1.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1268 -2.6350 1.1230 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2132 -2.4070 2.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9503 -3.2140 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5646 -4.2953 1.2068 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0698 -2.7600 -0.4637 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7213 -3.7951 -1.4057 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1115 -4.9009 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2882 -6.0121 -1.6114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4161 -4.8691 -0.4678 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5827 -5.8485 0.6275 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9522 -5.6900 1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2517 -7.2693 0.3344 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4796 -8.1673 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5184 -4.8994 -1.4391 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3564 -5.6695 -2.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7303 -4.2167 -1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7573 -4.7327 -1.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9444 -2.9831 -0.4740 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0671 -1.8802 -1.4026 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0270 -0.8638 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2826 -0.2004 -2.4103 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0460 -0.7651 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2162 0.7662 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4372 0.8233 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2358 -0.9388 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0404 0.9077 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2123 0.6571 -1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6194 -1.2149 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8762 -1.8387 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9414 -2.1329 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8983 -1.4397 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9858 2.4454 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4364 4.3777 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2649 2.8641 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9574 3.8716 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4374 3.9342 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9256 4.6317 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3547 5.2040 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6347 6.9135 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8368 6.0288 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1431 6.0393 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5006 1.7399 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5332 4.5758 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0723 2.3387 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 3.3759 -0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3556 2.1572 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6020 5.3703 2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0236 5.3058 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 5.7402 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9889 6.8985 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2810 5.8688 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8369 6.3680 2.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2112 7.1638 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2357 3.3875 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4390 5.1289 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2555 6.0498 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8443 5.5415 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0375 3.5975 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7495 0.4087 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6483 -0.3760 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0636 0.5481 -2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5341 0.5858 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0761 2.3981 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3552 4.4586 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1041 4.7309 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6183 2.9867 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0063 0.4425 -3.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 -1.3770 -3.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6414 -0.6296 -3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7811 -1.4088 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2473 -3.0051 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2042 -4.6243 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3663 -5.5241 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7912 -4.6963 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3180 -2.7162 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1516 -4.1480 2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7471 -4.3601 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0069 -3.3603 3.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1830 -2.0212 2.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4653 -1.6691 2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0818 -2.5052 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3753 -1.8186 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1577 -3.6756 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4881 -3.8173 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8698 -5.5227 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0454 -6.3557 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0067 -4.6664 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7884 -5.8323 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1861 -7.4365 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8610 -7.7088 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0756 -9.1905 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5251 -8.2941 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9320 -7.8046 2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7538 -6.5650 -2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3797 -6.0062 -3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9978 -4.9741 -3.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8789 -3.1523 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1729 -2.7420 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3543 -1.8491 -2.1842 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
11 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
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
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
32 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
44 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
56 61 1 0 0 0 0
61 62 1 0 0 0 0
61 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 2 0 0 0 0
67 5 1 0 0 0 0
39 34 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
1 71 1 0 0 0 0
2 72 1 0 0 0 0
2 73 1 0 0 0 0
3 74 1 6 0 0 0
4 75 1 0 0 0 0
4 76 1 0 0 0 0
4 77 1 0 0 0 0
5 78 1 1 0 0 0
9 79 1 6 0 0 0
10 80 1 0 0 0 0
10 81 1 0 0 0 0
10 82 1 0 0 0 0
11 83 1 6 0 0 0
12 84 1 0 0 0 0
12 85 1 0 0 0 0
13 86 1 0 0 0 0
13 87 1 0 0 0 0
13 88 1 0 0 0 0
14 89 1 0 0 0 0
17 90 1 6 0 0 0
18 91 1 0 0 0 0
18 92 1 0 0 0 0
18 93 1 0 0 0 0
19 94 1 0 0 0 0
23 95 1 0 0 0 0
23 96 1 0 0 0 0
23 97 1 0 0 0 0
24 98 1 0 0 0 0
24 99 1 0 0 0 0
24100 1 0 0 0 0
27101 1 1 0 0 0
28102 1 0 0 0 0
28103 1 0 0 0 0
28104 1 0 0 0 0
29105 1 0 0 0 0
32106 1 1 0 0 0
33107 1 0 0 0 0
33108 1 0 0 0 0
35109 1 0 0 0 0
36110 1 0 0 0 0
37111 1 0 0 0 0
38112 1 0 0 0 0
39113 1 0 0 0 0
41114 1 0 0 0 0
41115 1 0 0 0 0
41116 1 0 0 0 0
44117 1 1 0 0 0
45118 1 6 0 0 0
46119 1 0 0 0 0
46120 1 0 0 0 0
46121 1 0 0 0 0
47122 1 0 0 0 0
47123 1 0 0 0 0
47124 1 0 0 0 0
49125 1 0 0 0 0
49126 1 0 0 0 0
49127 1 0 0 0 0
52128 1 0 0 0 0
52129 1 0 0 0 0
53130 1 0 0 0 0
56131 1 1 0 0 0
57132 1 1 0 0 0
58133 1 0 0 0 0
58134 1 0 0 0 0
58135 1 0 0 0 0
59136 1 0 0 0 0
59137 1 0 0 0 0
60138 1 0 0 0 0
60139 1 0 0 0 0
60140 1 0 0 0 0
62141 1 0 0 0 0
62142 1 0 0 0 0
62143 1 0 0 0 0
65144 1 0 0 0 0
65145 1 0 0 0 0
66146 1 0 0 0 0
M END
3D MOL for NP0008498 (Desmethoxymajusculamide C)
RDKit 3D
146147 0 0 0 0 0 0 0 0999 V2000
-9.5568 0.2098 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1827 0.0189 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1998 -0.1534 -0.5775 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6913 -1.3992 -1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8063 -0.4796 -0.1486 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1556 0.4231 0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4096 1.6618 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7951 2.0048 2.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2329 2.8371 0.1400 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4974 3.6030 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0581 3.6078 0.6407 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3552 4.8529 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0755 5.9352 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1766 2.7145 1.4162 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9108 3.1118 1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5358 2.8102 3.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9229 3.8987 1.0546 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2424 2.9272 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0739 4.6885 1.8795 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3175 4.7162 2.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8487 4.3380 3.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3569 5.1318 1.0256 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7766 5.8117 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2571 6.1971 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2209 3.9940 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9471 2.9163 1.3076 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3961 3.8892 -0.1481 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9908 5.2221 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0913 3.0639 -1.2781 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8430 1.6946 -1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6716 1.3335 -1.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6922 0.5465 -1.0498 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1110 0.5987 -1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9652 1.6635 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6755 1.5206 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5241 2.5032 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6843 3.6623 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9981 3.8305 -1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1460 2.8253 -1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1572 -0.6835 -1.6719 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7421 -0.5224 -3.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 -1.9258 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7066 -2.8953 -1.7806 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2932 -2.2437 0.3744 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3446 -3.3629 0.3664 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8801 -4.5956 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8773 -3.6621 1.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1268 -2.6350 1.1230 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2132 -2.4070 2.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9503 -3.2140 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5646 -4.2953 1.2068 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0698 -2.7600 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7213 -3.7951 -1.4057 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1115 -4.9009 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2882 -6.0121 -1.6114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4161 -4.8691 -0.4678 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5827 -5.8485 0.6275 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9522 -5.6900 1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2517 -7.2693 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4796 -8.1673 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5184 -4.8994 -1.4391 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3564 -5.6695 -2.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7303 -4.2167 -1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7573 -4.7327 -1.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9444 -2.9831 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0671 -1.8802 -1.4026 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0270 -0.8638 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2826 -0.2004 -2.4103 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0460 -0.7651 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2162 0.7662 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4372 0.8233 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2358 -0.9388 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0404 0.9077 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2123 0.6571 -1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6194 -1.2149 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8762 -1.8387 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9414 -2.1329 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8983 -1.4397 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9858 2.4454 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4364 4.3777 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2649 2.8641 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9574 3.8716 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4374 3.9342 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9256 4.6317 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3547 5.2040 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6347 6.9135 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8368 6.0288 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1431 6.0393 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5006 1.7399 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5332 4.5758 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0723 2.3387 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 3.3759 -0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3556 2.1572 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6020 5.3703 2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0236 5.3058 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 5.7402 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9889 6.8985 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2810 5.8688 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8369 6.3680 2.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2112 7.1638 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2357 3.3875 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4390 5.1289 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2555 6.0498 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8443 5.5415 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0375 3.5975 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7495 0.4087 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6483 -0.3760 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0636 0.5481 -2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5341 0.5858 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0761 2.3981 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3552 4.4586 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1041 4.7309 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6183 2.9867 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0063 0.4425 -3.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 -1.3770 -3.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6414 -0.6296 -3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7811 -1.4088 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2473 -3.0051 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2042 -4.6243 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3663 -5.5241 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7912 -4.6963 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3180 -2.7162 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1516 -4.1480 2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7471 -4.3601 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0069 -3.3603 3.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1830 -2.0212 2.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4653 -1.6691 2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0818 -2.5052 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3753 -1.8186 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1577 -3.6756 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4881 -3.8173 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8698 -5.5227 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0454 -6.3557 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0067 -4.6664 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7884 -5.8323 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1861 -7.4365 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8610 -7.7088 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0756 -9.1905 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5251 -8.2941 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9320 -7.8046 2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7538 -6.5650 -2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3797 -6.0062 -3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9978 -4.9741 -3.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8789 -3.1523 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1729 -2.7420 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3543 -1.8491 -2.1842 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
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
11 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
17 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 6
22 24 1 0
22 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
32 40 1 0
40 41 1 0
40 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
44 48 1 0
48 49 1 0
48 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
56 61 1 0
61 62 1 0
61 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 5 1 0
39 34 1 0
1 69 1 0
1 70 1 0
1 71 1 0
2 72 1 0
2 73 1 0
3 74 1 6
4 75 1 0
4 76 1 0
4 77 1 0
5 78 1 1
9 79 1 6
10 80 1 0
10 81 1 0
10 82 1 0
11 83 1 6
12 84 1 0
12 85 1 0
13 86 1 0
13 87 1 0
13 88 1 0
14 89 1 0
17 90 1 6
18 91 1 0
18 92 1 0
18 93 1 0
19 94 1 0
23 95 1 0
23 96 1 0
23 97 1 0
24 98 1 0
24 99 1 0
24100 1 0
27101 1 1
28102 1 0
28103 1 0
28104 1 0
29105 1 0
32106 1 1
33107 1 0
33108 1 0
35109 1 0
36110 1 0
37111 1 0
38112 1 0
39113 1 0
41114 1 0
41115 1 0
41116 1 0
44117 1 1
45118 1 6
46119 1 0
46120 1 0
46121 1 0
47122 1 0
47123 1 0
47124 1 0
49125 1 0
49126 1 0
49127 1 0
52128 1 0
52129 1 0
53130 1 0
56131 1 1
57132 1 1
58133 1 0
58134 1 0
58135 1 0
59136 1 0
59137 1 0
60138 1 0
60139 1 0
60140 1 0
62141 1 0
62142 1 0
62143 1 0
65144 1 0
65145 1 0
66146 1 0
M END
3D SDF for NP0008498 (Desmethoxymajusculamide C)
Mrv1652307012119563D
146147 0 0 0 0 999 V2000
-9.5568 0.2098 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1827 0.0189 0.5492 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1998 -0.1534 -0.5775 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6913 -1.3992 -1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8063 -0.4796 -0.1486 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1556 0.4231 0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4096 1.6618 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7951 2.0048 2.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2329 2.8371 0.1400 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4974 3.6030 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0581 3.6078 0.6407 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3552 4.8529 1.4178 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0755 5.9352 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1766 2.7145 1.4162 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9108 3.1118 1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5358 2.8102 3.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9229 3.8987 1.0546 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2424 2.9272 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0739 4.6885 1.8795 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3175 4.7162 2.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8487 4.3380 3.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3569 5.1318 1.0256 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7766 5.8117 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2571 6.1971 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2209 3.9940 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9471 2.9163 1.3076 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3961 3.8892 -0.1481 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9908 5.2221 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0913 3.0639 -1.2781 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8430 1.6946 -1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6716 1.3335 -1.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6922 0.5465 -1.0498 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1110 0.5987 -1.5299 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9652 1.6635 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6755 1.5206 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5241 2.5032 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6843 3.6623 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9981 3.8305 -1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1460 2.8253 -1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1572 -0.6835 -1.6719 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7421 -0.5224 -3.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 -1.9258 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7066 -2.8953 -1.7806 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2932 -2.2437 0.3744 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3446 -3.3629 0.3664 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8801 -4.5956 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8773 -3.6621 1.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1268 -2.6350 1.1230 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2132 -2.4070 2.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9503 -3.2140 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5646 -4.2953 1.2068 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0698 -2.7600 -0.4637 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7213 -3.7951 -1.4057 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1115 -4.9009 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2882 -6.0121 -1.6114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4161 -4.8691 -0.4678 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5827 -5.8485 0.6275 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9522 -5.6900 1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2517 -7.2693 0.3344 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4796 -8.1673 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5184 -4.8994 -1.4391 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3564 -5.6695 -2.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7303 -4.2167 -1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7573 -4.7327 -1.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9444 -2.9831 -0.4740 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0671 -1.8802 -1.4026 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0270 -0.8638 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2826 -0.2004 -2.4103 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0460 -0.7651 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2162 0.7662 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4372 0.8233 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2358 -0.9388 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0404 0.9077 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2123 0.6571 -1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6194 -1.2149 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8762 -1.8387 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9414 -2.1329 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8983 -1.4397 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9858 2.4454 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4364 4.3777 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2649 2.8641 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9574 3.8716 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4374 3.9342 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9256 4.6317 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3547 5.2040 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6347 6.9135 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8368 6.0288 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1431 6.0393 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5006 1.7399 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5332 4.5758 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0723 2.3387 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 3.3759 -0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3556 2.1572 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6020 5.3703 2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0236 5.3058 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 5.7402 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9889 6.8985 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2810 5.8688 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8369 6.3680 2.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2112 7.1638 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2357 3.3875 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4390 5.1289 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2555 6.0498 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8443 5.5415 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0375 3.5975 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7495 0.4087 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6483 -0.3760 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0636 0.5481 -2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5341 0.5858 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0761 2.3981 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3552 4.4586 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1041 4.7309 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6183 2.9867 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0063 0.4425 -3.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 -1.3770 -3.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6414 -0.6296 -3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7811 -1.4088 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2473 -3.0051 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2042 -4.6243 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3663 -5.5241 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7912 -4.6963 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3180 -2.7162 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1516 -4.1480 2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7471 -4.3601 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0069 -3.3603 3.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1830 -2.0212 2.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4653 -1.6691 2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0818 -2.5052 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3753 -1.8186 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1577 -3.6756 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4881 -3.8173 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8698 -5.5227 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0454 -6.3557 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0067 -4.6664 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7884 -5.8323 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1861 -7.4365 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8610 -7.7088 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0756 -9.1905 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5251 -8.2941 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9320 -7.8046 2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7538 -6.5650 -2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3797 -6.0062 -3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9978 -4.9741 -3.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8789 -3.1523 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1729 -2.7420 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3543 -1.8491 -2.1842 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
11 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
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
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
32 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
44 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
56 61 1 0 0 0 0
61 62 1 0 0 0 0
61 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 2 0 0 0 0
67 5 1 0 0 0 0
39 34 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
1 71 1 0 0 0 0
2 72 1 0 0 0 0
2 73 1 0 0 0 0
3 74 1 6 0 0 0
4 75 1 0 0 0 0
4 76 1 0 0 0 0
4 77 1 0 0 0 0
5 78 1 1 0 0 0
9 79 1 6 0 0 0
10 80 1 0 0 0 0
10 81 1 0 0 0 0
10 82 1 0 0 0 0
11 83 1 6 0 0 0
12 84 1 0 0 0 0
12 85 1 0 0 0 0
13 86 1 0 0 0 0
13 87 1 0 0 0 0
13 88 1 0 0 0 0
14 89 1 0 0 0 0
17 90 1 6 0 0 0
18 91 1 0 0 0 0
18 92 1 0 0 0 0
18 93 1 0 0 0 0
19 94 1 0 0 0 0
23 95 1 0 0 0 0
23 96 1 0 0 0 0
23 97 1 0 0 0 0
24 98 1 0 0 0 0
24 99 1 0 0 0 0
24100 1 0 0 0 0
27101 1 1 0 0 0
28102 1 0 0 0 0
28103 1 0 0 0 0
28104 1 0 0 0 0
29105 1 0 0 0 0
32106 1 1 0 0 0
33107 1 0 0 0 0
33108 1 0 0 0 0
35109 1 0 0 0 0
36110 1 0 0 0 0
37111 1 0 0 0 0
38112 1 0 0 0 0
39113 1 0 0 0 0
41114 1 0 0 0 0
41115 1 0 0 0 0
41116 1 0 0 0 0
44117 1 1 0 0 0
45118 1 6 0 0 0
46119 1 0 0 0 0
46120 1 0 0 0 0
46121 1 0 0 0 0
47122 1 0 0 0 0
47123 1 0 0 0 0
47124 1 0 0 0 0
49125 1 0 0 0 0
49126 1 0 0 0 0
49127 1 0 0 0 0
52128 1 0 0 0 0
52129 1 0 0 0 0
53130 1 0 0 0 0
56131 1 1 0 0 0
57132 1 1 0 0 0
58133 1 0 0 0 0
58134 1 0 0 0 0
58135 1 0 0 0 0
59136 1 0 0 0 0
59137 1 0 0 0 0
60138 1 0 0 0 0
60139 1 0 0 0 0
60140 1 0 0 0 0
62141 1 0 0 0 0
62142 1 0 0 0 0
62143 1 0 0 0 0
65144 1 0 0 0 0
65145 1 0 0 0 0
66146 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008498
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N1C(=O)[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N(C(=O)C1([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([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])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H78N8O11/c1-16-28(6)39-44(63)50-25-36(58)56(14)38(27(4)5)46(65)55(13)35(24-33-22-20-19-21-23-33)43(62)52-31(9)41(60)49(11,12)48(67)53-32(10)42(61)54-34(18-3)30(8)47(66)68-40(29(7)17-2)45(64)51-26-37(59)57(39)15/h19-23,27-32,34-35,38-40H,16-18,24-26H2,1-15H3,(H,50,63)(H,51,64)(H,52,62)(H,53,67)(H,54,61)/t28-,29-,30-,31-,32-,34+,35-,38-,39-,40-/m0/s1
> <INCHI_KEY>
FBFVXSBCWUNIQI-XPQZGKFDSA-N
> <FORMULA>
C49H78N8O11
> <MOLECULAR_WEIGHT>
955.208
> <EXACT_MASS>
954.579005364
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
146
> <JCHEM_AVERAGE_POLARIZABILITY>
104.02759979081253
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,8S,14S,17S,20S,25S,28R,29S)-17-benzyl-2,8-bis[(2S)-butan-2-yl]-28-ethyl-7,13,16,20,22,22,25,29-octamethyl-14-(propan-2-yl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone
> <ALOGPS_LOGP>
3.99
> <JCHEM_LOGP>
3.113125443000005
> <ALOGPS_LOGS>
-5.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.294750586286488
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.870224249297772
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9852202801506595
> <JCHEM_POLAR_SURFACE_AREA>
249.79999999999998
> <JCHEM_REFRACTIVITY>
252.93040000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.60e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,8S,14S,17S,20S,25S,28R,29S)-17-benzyl-2,8-bis[(2S)-butan-2-yl]-28-ethyl-14-isopropyl-7,13,16,20,22,22,25,29-octamethyl-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008498 (Desmethoxymajusculamide C)
RDKit 3D
146147 0 0 0 0 0 0 0 0999 V2000
-9.5568 0.2098 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1827 0.0189 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1998 -0.1534 -0.5775 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6913 -1.3992 -1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8063 -0.4796 -0.1486 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1556 0.4231 0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4096 1.6618 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7951 2.0048 2.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2329 2.8371 0.1400 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4974 3.6030 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0581 3.6078 0.6407 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3552 4.8529 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0755 5.9352 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1766 2.7145 1.4162 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9108 3.1118 1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5358 2.8102 3.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9229 3.8987 1.0546 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2424 2.9272 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0739 4.6885 1.8795 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3175 4.7162 2.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8487 4.3380 3.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3569 5.1318 1.0256 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7766 5.8117 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2571 6.1971 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2209 3.9940 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9471 2.9163 1.3076 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3961 3.8892 -0.1481 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9908 5.2221 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0913 3.0639 -1.2781 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8430 1.6946 -1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6716 1.3335 -1.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6922 0.5465 -1.0498 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1110 0.5987 -1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9652 1.6635 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6755 1.5206 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5241 2.5032 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6843 3.6623 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9981 3.8305 -1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1460 2.8253 -1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1572 -0.6835 -1.6719 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7421 -0.5224 -3.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 -1.9258 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7066 -2.8953 -1.7806 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2932 -2.2437 0.3744 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3446 -3.3629 0.3664 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8801 -4.5956 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8773 -3.6621 1.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1268 -2.6350 1.1230 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2132 -2.4070 2.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9503 -3.2140 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5646 -4.2953 1.2068 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0698 -2.7600 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7213 -3.7951 -1.4057 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1115 -4.9009 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2882 -6.0121 -1.6114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4161 -4.8691 -0.4678 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5827 -5.8485 0.6275 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9522 -5.6900 1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2517 -7.2693 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4796 -8.1673 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5184 -4.8994 -1.4391 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3564 -5.6695 -2.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7303 -4.2167 -1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7573 -4.7327 -1.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9444 -2.9831 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0671 -1.8802 -1.4026 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0270 -0.8638 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2826 -0.2004 -2.4103 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0460 -0.7651 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2162 0.7662 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4372 0.8233 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2358 -0.9388 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0404 0.9077 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2123 0.6571 -1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6194 -1.2149 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8762 -1.8387 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9414 -2.1329 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8983 -1.4397 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9858 2.4454 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4364 4.3777 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2649 2.8641 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9574 3.8716 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4374 3.9342 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9256 4.6317 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3547 5.2040 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6347 6.9135 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8368 6.0288 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1431 6.0393 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5006 1.7399 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5332 4.5758 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0723 2.3387 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 3.3759 -0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3556 2.1572 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6020 5.3703 2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0236 5.3058 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 5.7402 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9889 6.8985 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2810 5.8688 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8369 6.3680 2.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2112 7.1638 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2357 3.3875 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4390 5.1289 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2555 6.0498 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8443 5.5415 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0375 3.5975 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7495 0.4087 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6483 -0.3760 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0636 0.5481 -2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5341 0.5858 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0761 2.3981 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3552 4.4586 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1041 4.7309 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6183 2.9867 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0063 0.4425 -3.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 -1.3770 -3.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6414 -0.6296 -3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7811 -1.4088 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2473 -3.0051 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2042 -4.6243 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3663 -5.5241 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7912 -4.6963 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3180 -2.7162 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1516 -4.1480 2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7471 -4.3601 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0069 -3.3603 3.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1830 -2.0212 2.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4653 -1.6691 2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0818 -2.5052 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3753 -1.8186 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1577 -3.6756 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4881 -3.8173 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8698 -5.5227 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0454 -6.3557 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0067 -4.6664 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7884 -5.8323 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1861 -7.4365 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8610 -7.7088 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0756 -9.1905 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5251 -8.2941 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9320 -7.8046 2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7538 -6.5650 -2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3797 -6.0062 -3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9978 -4.9741 -3.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8789 -3.1523 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1729 -2.7420 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3543 -1.8491 -2.1842 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
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
11 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
17 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 6
22 24 1 0
22 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
32 40 1 0
40 41 1 0
40 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
44 48 1 0
48 49 1 0
48 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
56 61 1 0
61 62 1 0
61 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 5 1 0
39 34 1 0
1 69 1 0
1 70 1 0
1 71 1 0
2 72 1 0
2 73 1 0
3 74 1 6
4 75 1 0
4 76 1 0
4 77 1 0
5 78 1 1
9 79 1 6
10 80 1 0
10 81 1 0
10 82 1 0
11 83 1 6
12 84 1 0
12 85 1 0
13 86 1 0
13 87 1 0
13 88 1 0
14 89 1 0
17 90 1 6
18 91 1 0
18 92 1 0
18 93 1 0
19 94 1 0
23 95 1 0
23 96 1 0
23 97 1 0
24 98 1 0
24 99 1 0
24100 1 0
27101 1 1
28102 1 0
28103 1 0
28104 1 0
29105 1 0
32106 1 1
33107 1 0
33108 1 0
35109 1 0
36110 1 0
37111 1 0
38112 1 0
39113 1 0
41114 1 0
41115 1 0
41116 1 0
44117 1 1
45118 1 6
46119 1 0
46120 1 0
46121 1 0
47122 1 0
47123 1 0
47124 1 0
49125 1 0
49126 1 0
49127 1 0
52128 1 0
52129 1 0
53130 1 0
56131 1 1
57132 1 1
58133 1 0
58134 1 0
58135 1 0
59136 1 0
59137 1 0
60138 1 0
60139 1 0
60140 1 0
62141 1 0
62142 1 0
62143 1 0
65144 1 0
65145 1 0
66146 1 0
M END
PDB for NP0008498 (Desmethoxymajusculamide C)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 -9.557 0.210 -0.112 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.183 0.019 0.549 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.200 -0.153 -0.578 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.691 -1.399 -1.343 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.806 -0.480 -0.149 0.00 0.00 C+0 HETATM 6 O UNK 0 -5.156 0.423 0.656 0.00 0.00 O+0 HETATM 7 C UNK 0 -5.410 1.662 1.090 0.00 0.00 C+0 HETATM 8 O UNK 0 -5.795 2.005 2.246 0.00 0.00 O+0 HETATM 9 C UNK 0 -5.233 2.837 0.140 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.497 3.603 0.026 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.058 3.608 0.641 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.355 4.853 1.418 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.075 5.935 0.706 0.00 0.00 C+0 HETATM 14 N UNK 0 -3.177 2.715 1.416 0.00 0.00 N+0 HETATM 15 C UNK 0 -1.911 3.112 1.873 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.536 2.810 3.042 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.923 3.899 1.055 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.242 2.927 0.158 0.00 0.00 C+0 HETATM 19 N UNK 0 -0.074 4.689 1.880 0.00 0.00 N+0 HETATM 20 C UNK 0 1.317 4.716 2.010 0.00 0.00 C+0 HETATM 21 O UNK 0 1.849 4.338 3.130 0.00 0.00 O+0 HETATM 22 C UNK 0 2.357 5.132 1.026 0.00 0.00 C+0 HETATM 23 C UNK 0 1.777 5.812 -0.184 0.00 0.00 C+0 HETATM 24 C UNK 0 3.257 6.197 1.698 0.00 0.00 C+0 HETATM 25 C UNK 0 3.221 3.994 0.733 0.00 0.00 C+0 HETATM 26 O UNK 0 2.947 2.916 1.308 0.00 0.00 O+0 HETATM 27 C UNK 0 4.396 3.889 -0.148 0.00 0.00 C+0 HETATM 28 C UNK 0 4.991 5.222 -0.565 0.00 0.00 C+0 HETATM 29 N UNK 0 4.091 3.064 -1.278 0.00 0.00 N+0 HETATM 30 C UNK 0 3.843 1.695 -1.385 0.00 0.00 C+0 HETATM 31 O UNK 0 2.672 1.333 -1.860 0.00 0.00 O+0 HETATM 32 C UNK 0 4.692 0.547 -1.050 0.00 0.00 C+0 HETATM 33 C UNK 0 6.111 0.599 -1.530 0.00 0.00 C+0 HETATM 34 C UNK 0 6.965 1.664 -1.062 0.00 0.00 C+0 HETATM 35 C UNK 0 7.676 1.521 0.127 0.00 0.00 C+0 HETATM 36 C UNK 0 8.524 2.503 0.582 0.00 0.00 C+0 HETATM 37 C UNK 0 8.684 3.662 -0.147 0.00 0.00 C+0 HETATM 38 C UNK 0 7.998 3.830 -1.319 0.00 0.00 C+0 HETATM 39 C UNK 0 7.146 2.825 -1.761 0.00 0.00 C+0 HETATM 40 N UNK 0 4.157 -0.684 -1.672 0.00 0.00 N+0 HETATM 41 C UNK 0 3.742 -0.522 -3.070 0.00 0.00 C+0 HETATM 42 C UNK 0 4.051 -1.926 -1.042 0.00 0.00 C+0 HETATM 43 O UNK 0 3.707 -2.895 -1.781 0.00 0.00 O+0 HETATM 44 C UNK 0 4.293 -2.244 0.374 0.00 0.00 C+0 HETATM 45 C UNK 0 5.345 -3.363 0.366 0.00 0.00 C+0 HETATM 46 C UNK 0 4.880 -4.596 -0.354 0.00 0.00 C+0 HETATM 47 C UNK 0 5.877 -3.662 1.743 0.00 0.00 C+0 HETATM 48 N UNK 0 3.127 -2.635 1.123 0.00 0.00 N+0 HETATM 49 C UNK 0 3.213 -2.407 2.588 0.00 0.00 C+0 HETATM 50 C UNK 0 1.950 -3.214 0.633 0.00 0.00 C+0 HETATM 51 O UNK 0 1.565 -4.295 1.207 0.00 0.00 O+0 HETATM 52 C UNK 0 1.070 -2.760 -0.464 0.00 0.00 C+0 HETATM 53 N UNK 0 0.721 -3.795 -1.406 0.00 0.00 N+0 HETATM 54 C UNK 0 -0.112 -4.901 -1.176 0.00 0.00 C+0 HETATM 55 O UNK 0 0.288 -6.012 -1.611 0.00 0.00 O+0 HETATM 56 C UNK 0 -1.416 -4.869 -0.468 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.583 -5.848 0.628 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.952 -5.690 1.253 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.252 -7.269 0.334 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.480 -8.167 1.545 0.00 0.00 C+0 HETATM 61 N UNK 0 -2.518 -4.899 -1.439 0.00 0.00 N+0 HETATM 62 C UNK 0 -2.356 -5.670 -2.683 0.00 0.00 C+0 HETATM 63 C UNK 0 -3.730 -4.217 -1.247 0.00 0.00 C+0 HETATM 64 O UNK 0 -4.757 -4.733 -1.811 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.944 -2.983 -0.474 0.00 0.00 C+0 HETATM 66 N UNK 0 -4.067 -1.880 -1.403 0.00 0.00 N+0 HETATM 67 C UNK 0 -5.027 -0.864 -1.364 0.00 0.00 C+0 HETATM 68 O UNK 0 -5.283 -0.200 -2.410 0.00 0.00 O+0 HETATM 69 H UNK 0 -10.046 -0.765 -0.302 0.00 0.00 H+0 HETATM 70 H UNK 0 -10.216 0.766 0.584 0.00 0.00 H+0 HETATM 71 H UNK 0 -9.437 0.823 -1.019 0.00 0.00 H+0 HETATM 72 H UNK 0 -8.236 -0.939 1.102 0.00 0.00 H+0 HETATM 73 H UNK 0 -8.040 0.908 1.161 0.00 0.00 H+0 HETATM 74 H UNK 0 -7.212 0.657 -1.327 0.00 0.00 H+0 HETATM 75 H UNK 0 -8.619 -1.215 -1.880 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.876 -1.839 -1.925 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.941 -2.133 -0.523 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.898 -1.440 0.453 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.986 2.445 -0.876 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.436 4.378 -0.726 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.265 2.864 -0.406 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.957 3.872 0.997 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.437 3.934 -0.272 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.926 4.632 2.357 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.355 5.204 1.819 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.635 6.914 1.119 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.837 6.029 -0.381 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.143 6.039 0.952 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.501 1.740 1.642 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.533 4.576 0.416 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.072 2.339 -0.340 0.00 0.00 H+0 HETATM 92 H UNK 0 0.304 3.376 -0.696 0.00 0.00 H+0 HETATM 93 H UNK 0 0.356 2.157 0.692 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.602 5.370 2.522 0.00 0.00 H+0 HETATM 95 H UNK 0 2.024 5.306 -1.137 0.00 0.00 H+0 HETATM 96 H UNK 0 0.661 5.740 -0.093 0.00 0.00 H+0 HETATM 97 H UNK 0 1.989 6.899 -0.238 0.00 0.00 H+0 HETATM 98 H UNK 0 4.281 5.869 1.828 0.00 0.00 H+0 HETATM 99 H UNK 0 2.837 6.368 2.742 0.00 0.00 H+0 HETATM 100 H UNK 0 3.211 7.164 1.212 0.00 0.00 H+0 HETATM 101 H UNK 0 5.236 3.388 0.426 0.00 0.00 H+0 HETATM 102 H UNK 0 5.439 5.129 -1.603 0.00 0.00 H+0 HETATM 103 H UNK 0 4.255 6.050 -0.547 0.00 0.00 H+0 HETATM 104 H UNK 0 5.844 5.542 0.063 0.00 0.00 H+0 HETATM 105 H UNK 0 4.037 3.598 -2.208 0.00 0.00 H+0 HETATM 106 H UNK 0 4.750 0.409 0.058 0.00 0.00 H+0 HETATM 107 H UNK 0 6.648 -0.376 -1.275 0.00 0.00 H+0 HETATM 108 H UNK 0 6.064 0.548 -2.651 0.00 0.00 H+0 HETATM 109 H UNK 0 7.534 0.586 0.693 0.00 0.00 H+0 HETATM 110 H UNK 0 9.076 2.398 1.496 0.00 0.00 H+0 HETATM 111 H UNK 0 9.355 4.459 0.196 0.00 0.00 H+0 HETATM 112 H UNK 0 8.104 4.731 -1.912 0.00 0.00 H+0 HETATM 113 H UNK 0 6.618 2.987 -2.683 0.00 0.00 H+0 HETATM 114 H UNK 0 4.006 0.443 -3.498 0.00 0.00 H+0 HETATM 115 H UNK 0 4.231 -1.377 -3.605 0.00 0.00 H+0 HETATM 116 H UNK 0 2.641 -0.630 -3.083 0.00 0.00 H+0 HETATM 117 H UNK 0 4.781 -1.409 0.924 0.00 0.00 H+0 HETATM 118 H UNK 0 6.247 -3.005 -0.221 0.00 0.00 H+0 HETATM 119 H UNK 0 5.204 -4.624 -1.426 0.00 0.00 H+0 HETATM 120 H UNK 0 5.366 -5.524 0.084 0.00 0.00 H+0 HETATM 121 H UNK 0 3.791 -4.696 -0.343 0.00 0.00 H+0 HETATM 122 H UNK 0 6.318 -2.716 2.159 0.00 0.00 H+0 HETATM 123 H UNK 0 5.152 -4.148 2.416 0.00 0.00 H+0 HETATM 124 H UNK 0 6.747 -4.360 1.703 0.00 0.00 H+0 HETATM 125 H UNK 0 3.007 -3.360 3.129 0.00 0.00 H+0 HETATM 126 H UNK 0 4.183 -2.021 2.898 0.00 0.00 H+0 HETATM 127 H UNK 0 2.465 -1.669 2.937 0.00 0.00 H+0 HETATM 128 H UNK 0 0.082 -2.505 0.048 0.00 0.00 H+0 HETATM 129 H UNK 0 1.375 -1.819 -0.944 0.00 0.00 H+0 HETATM 130 H UNK 0 1.158 -3.676 -2.372 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.488 -3.817 -0.039 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.870 -5.523 1.452 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.045 -6.356 2.166 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.007 -4.666 1.668 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.788 -5.832 0.567 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.186 -7.436 0.071 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.861 -7.709 -0.475 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.076 -9.191 1.339 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.525 -8.294 1.811 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.932 -7.805 2.442 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.754 -6.565 -2.568 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.380 -6.006 -3.008 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.998 -4.974 -3.488 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.879 -3.152 0.126 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.173 -2.742 0.261 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.354 -1.849 -2.184 0.00 0.00 H+0 CONECT 1 2 69 70 71 CONECT 2 1 3 72 73 CONECT 3 2 4 5 74 CONECT 4 3 75 76 77 CONECT 5 3 6 67 78 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 11 79 CONECT 10 9 80 81 82 CONECT 11 9 12 14 83 CONECT 12 11 13 84 85 CONECT 13 12 86 87 88 CONECT 14 11 15 89 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 19 90 CONECT 18 17 91 92 93 CONECT 19 17 20 94 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 24 25 CONECT 23 22 95 96 97 CONECT 24 22 98 99 100 CONECT 25 22 26 27 CONECT 26 25 CONECT 27 25 28 29 101 CONECT 28 27 102 103 104 CONECT 29 27 30 105 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 40 106 CONECT 33 32 34 107 108 CONECT 34 33 35 39 CONECT 35 34 36 109 CONECT 36 35 37 110 CONECT 37 36 38 111 CONECT 38 37 39 112 CONECT 39 38 34 113 CONECT 40 32 41 42 CONECT 41 40 114 115 116 CONECT 42 40 43 44 CONECT 43 42 CONECT 44 42 45 48 117 CONECT 45 44 46 47 118 CONECT 46 45 119 120 121 CONECT 47 45 122 123 124 CONECT 48 44 49 50 CONECT 49 48 125 126 127 CONECT 50 48 51 52 CONECT 51 50 CONECT 52 50 53 128 129 CONECT 53 52 54 130 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 61 131 CONECT 57 56 58 59 132 CONECT 58 57 133 134 135 CONECT 59 57 60 136 137 CONECT 60 59 138 139 140 CONECT 61 56 62 63 CONECT 62 61 141 142 143 CONECT 63 61 64 65 CONECT 64 63 CONECT 65 63 66 144 145 CONECT 66 65 67 146 CONECT 67 66 68 5 CONECT 68 67 CONECT 69 1 CONECT 70 1 CONECT 71 1 CONECT 72 2 CONECT 73 2 CONECT 74 3 CONECT 75 4 CONECT 76 4 CONECT 77 4 CONECT 78 5 CONECT 79 9 CONECT 80 10 CONECT 81 10 CONECT 82 10 CONECT 83 11 CONECT 84 12 CONECT 85 12 CONECT 86 13 CONECT 87 13 CONECT 88 13 CONECT 89 14 CONECT 90 17 CONECT 91 18 CONECT 92 18 CONECT 93 18 CONECT 94 19 CONECT 95 23 CONECT 96 23 CONECT 97 23 CONECT 98 24 CONECT 99 24 CONECT 100 24 CONECT 101 27 CONECT 102 28 CONECT 103 28 CONECT 104 28 CONECT 105 29 CONECT 106 32 CONECT 107 33 CONECT 108 33 CONECT 109 35 CONECT 110 36 CONECT 111 37 CONECT 112 38 CONECT 113 39 CONECT 114 41 CONECT 115 41 CONECT 116 41 CONECT 117 44 CONECT 118 45 CONECT 119 46 CONECT 120 46 CONECT 121 46 CONECT 122 47 CONECT 123 47 CONECT 124 47 CONECT 125 49 CONECT 126 49 CONECT 127 49 CONECT 128 52 CONECT 129 52 CONECT 130 53 CONECT 131 56 CONECT 132 57 CONECT 133 58 CONECT 134 58 CONECT 135 58 CONECT 136 59 CONECT 137 59 CONECT 138 60 CONECT 139 60 CONECT 140 60 CONECT 141 62 CONECT 142 62 CONECT 143 62 CONECT 144 65 CONECT 145 65 CONECT 146 66 MASTER 0 0 0 0 0 0 0 0 146 0 294 0 END SMILES for NP0008498 (Desmethoxymajusculamide C)[H]N1C(=O)[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N(C(=O)C1([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([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])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0008498 (Desmethoxymajusculamide C)InChI=1S/C49H78N8O11/c1-16-28(6)39-44(63)50-25-36(58)56(14)38(27(4)5)46(65)55(13)35(24-33-22-20-19-21-23-33)43(62)52-31(9)41(60)49(11,12)48(67)53-32(10)42(61)54-34(18-3)30(8)47(66)68-40(29(7)17-2)45(64)51-26-37(59)57(39)15/h19-23,27-32,34-35,38-40H,16-18,24-26H2,1-15H3,(H,50,63)(H,51,64)(H,52,62)(H,53,67)(H,54,61)/t28-,29-,30-,31-,32-,34+,35-,38-,39-,40-/m0/s1 3D Structure for NP0008498 (Desmethoxymajusculamide C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C49H78N8O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 955.2080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 954.57901 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,8S,14S,17S,20S,25S,28R,29S)-17-benzyl-2,8-bis[(2S)-butan-2-yl]-28-ethyl-7,13,16,20,22,22,25,29-octamethyl-14-(propan-2-yl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,8S,14S,17S,20S,25S,28R,29S)-17-benzyl-2,8-bis[(2S)-butan-2-yl]-28-ethyl-14-isopropyl-7,13,16,20,22,22,25,29-octamethyl-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](CC)NC(=O)[C@H](C)NC(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)CNC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H78N8O11/c1-16-28(6)39-44(63)50-25-36(58)56(14)38(27(4)5)46(65)55(13)35(24-33-22-20-19-21-23-33)43(62)52-31(9)41(60)49(11,12)48(67)53-32(10)42(61)54-34(18-3)30(8)47(66)68-40(29(7)17-2)45(64)51-26-37(59)57(39)15/h19-23,27-32,34-35,38-40H,16-18,24-26H2,1-15H3,(H,50,63)(H,51,64)(H,52,62)(H,53,67)(H,54,61)/t28-,29-,30-,31-,32-,34+,35-,38-,39-,40-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FBFVXSBCWUNIQI-XPQZGKFDSA-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 heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA002587 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 24611604 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44179712 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
