Showing NP-Card for Lyngbyastatin 3 (NP0004956)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:20:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:50:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004956 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lyngbyastatin 3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lyngbyastatin 3 is found in Blennothrix cantharidosmum and Lyngbya majuscula. Lyngbyastatin 3 was first documented in 2003 (PMID: 14575437). Based on a literature review very few articles have been published on (2S,8S,14S,17S,25S,28R,29S)-2-[(2S)-butan-2-yl]-3,9,18,26-tetrahydroxy-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-(propan-2-yl)-28-propyl-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,26-tetraene-6,12,15,21,23,30-hexone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004956 (Lyngbyastatin 3)
Mrv1652307012118003D
156157 0 0 0 0 999 V2000
-4.3548 -3.6790 3.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3225 -2.2573 3.2439 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2581 -1.8775 2.2907 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2342 -2.5686 0.9733 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0675 -4.0024 1.0377 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8900 -4.7259 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8432 -5.6044 2.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6316 -4.5540 0.3930 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0201 -3.2254 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8997 -4.9868 -0.9597 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6200 -6.2801 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5998 -4.3715 -2.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6061 -4.1375 -2.9627 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6789 -3.9199 -2.7568 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5260 -2.6211 -3.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9944 -4.9557 -3.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8453 -3.9941 -1.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8939 -5.0771 -1.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8934 -2.9825 -1.6599 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7184 -2.7543 -2.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4164 -1.7557 -1.0683 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8802 -1.1945 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0052 -0.7271 0.9254 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2776 -1.1106 0.5896 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3299 -0.6002 2.0365 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6808 -0.4802 2.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2784 -1.5498 3.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5494 -1.4879 3.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2827 -0.3270 3.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5831 -0.2471 4.1683 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1194 -1.3964 4.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7086 0.7580 3.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4361 0.6652 2.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1670 -0.3793 -0.2605 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3444 -1.1139 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0869 0.9553 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2006 1.5975 -0.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9008 1.7347 -1.0780 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6293 1.6880 -2.5571 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4065 2.5220 -2.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7321 2.0596 -3.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9434 3.0718 -0.5294 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8865 4.0408 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1000 3.5249 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5943 4.2448 1.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6460 3.2389 0.6444 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9885 4.2845 1.3967 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2935 4.2620 1.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4283 4.5747 3.1961 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5215 3.9027 1.2095 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7415 4.6000 -0.0846 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8765 6.0655 -0.0940 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6659 6.7972 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0257 6.5146 -1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6859 3.9715 2.0781 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8601 4.9936 3.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7053 2.9978 1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4955 2.8299 2.9367 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9409 2.1584 0.7529 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9887 2.7603 -0.0632 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5318 2.1679 -1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6813 2.9043 -2.2579 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9328 0.6973 -1.2771 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2236 0.6103 -0.4872 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1964 1.5607 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8371 -0.7626 -0.6714 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1169 -0.9723 -2.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8693 0.0021 -0.8070 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2491 -1.1540 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3750 -1.5161 -1.6867 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4914 -2.2180 0.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0474 -3.4179 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8270 -3.7534 4.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9980 -4.3370 3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3481 -4.1139 3.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1416 -1.6483 4.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3530 -1.9783 2.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2749 -2.0124 2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3342 -0.7898 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4065 -2.0761 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9759 -4.5572 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1125 -5.3182 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 -2.7720 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0781 -3.3243 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1464 -2.5096 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3904 -6.2493 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1021 -6.5110 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8925 -7.0892 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0147 -2.8033 -4.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4433 -2.1210 -3.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1534 -1.9611 -2.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6345 -5.7489 -3.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4936 -4.4744 -4.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0607 -5.4132 -4.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6311 -3.4431 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7163 -1.6856 -3.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4253 -3.4442 -3.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8102 -2.9949 -2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6529 -1.2416 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7095 -2.1569 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6424 -1.1885 2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8748 0.4345 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7160 -2.4868 3.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9747 -2.3625 4.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4677 -1.7504 5.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0812 -2.2102 4.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1601 -1.2504 5.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3012 1.6693 2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9889 1.5442 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4736 -2.0768 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2596 -1.3110 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2629 -0.5122 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9585 1.2811 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3179 0.6300 -2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2143 2.5414 -3.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4970 3.5633 -2.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5090 2.0108 -2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7504 1.7901 -3.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7567 3.1278 -3.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6343 1.5206 -4.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2380 4.6855 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3782 4.7959 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7079 3.6445 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5748 2.2411 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1289 3.1393 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5539 5.1789 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3672 2.8105 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6468 4.1808 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8889 4.3433 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8165 6.4405 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4819 6.6589 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2350 6.4441 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7616 7.9057 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0705 6.4896 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8472 5.9741 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3253 7.5964 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3167 5.9161 2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9446 5.2840 3.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5820 4.6208 4.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2950 1.1586 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0351 1.9467 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3898 3.7079 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2524 0.5154 -2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1632 0.9533 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2239 1.1419 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8429 1.8481 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2731 2.5250 -0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2648 -1.5854 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8392 -0.7303 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4304 -0.0427 -2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2260 -1.3658 -2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9798 -1.6855 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2502 -1.8942 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7552 -4.0016 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6790 -3.0100 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2832 -4.0387 -1.0135 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 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 6 0 0 0
14 16 1 0 0 0 0
14 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
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 2 0 0 0 0
24 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
38 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 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 1 0 0 0 0
52 54 1 0 0 0 0
50 55 1 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
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
63 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
71 4 1 0 0 0 0
33 26 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 0 0 0 0
2 77 1 0 0 0 0
3 78 1 0 0 0 0
3 79 1 0 0 0 0
4 80 1 6 0 0 0
5 81 1 0 0 0 0
8 82 1 1 0 0 0
9 83 1 0 0 0 0
9 84 1 0 0 0 0
9 85 1 0 0 0 0
11 86 1 0 0 0 0
11 87 1 0 0 0 0
11 88 1 0 0 0 0
15 89 1 0 0 0 0
15 90 1 0 0 0 0
15 91 1 0 0 0 0
16 92 1 0 0 0 0
16 93 1 0 0 0 0
16 94 1 0 0 0 0
19 95 1 1 0 0 0
20 96 1 0 0 0 0
20 97 1 0 0 0 0
20 98 1 0 0 0 0
21 99 1 0 0 0 0
24100 1 1 0 0 0
25101 1 0 0 0 0
25102 1 0 0 0 0
27103 1 0 0 0 0
28104 1 0 0 0 0
31105 1 0 0 0 0
31106 1 0 0 0 0
31107 1 0 0 0 0
32108 1 0 0 0 0
33109 1 0 0 0 0
35110 1 0 0 0 0
35111 1 0 0 0 0
35112 1 0 0 0 0
38113 1 1 0 0 0
39114 1 6 0 0 0
40115 1 0 0 0 0
40116 1 0 0 0 0
40117 1 0 0 0 0
41118 1 0 0 0 0
41119 1 0 0 0 0
41120 1 0 0 0 0
43121 1 0 0 0 0
43122 1 0 0 0 0
43123 1 0 0 0 0
46124 1 0 0 0 0
46125 1 0 0 0 0
47126 1 0 0 0 0
50127 1 6 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
52130 1 1 0 0 0
53131 1 0 0 0 0
53132 1 0 0 0 0
53133 1 0 0 0 0
54134 1 0 0 0 0
54135 1 0 0 0 0
54136 1 0 0 0 0
56137 1 0 0 0 0
56138 1 0 0 0 0
56139 1 0 0 0 0
59140 1 0 0 0 0
59141 1 0 0 0 0
60142 1 0 0 0 0
63143 1 6 0 0 0
64144 1 1 0 0 0
65145 1 0 0 0 0
65146 1 0 0 0 0
65147 1 0 0 0 0
66148 1 0 0 0 0
66149 1 0 0 0 0
67150 1 0 0 0 0
67151 1 0 0 0 0
67152 1 0 0 0 0
71153 1 1 0 0 0
72154 1 0 0 0 0
72155 1 0 0 0 0
72156 1 0 0 0 0
M END
3D MOL for NP0004956 (Lyngbyastatin 3)
RDKit 3D
156157 0 0 0 0 0 0 0 0999 V2000
-4.3548 -3.6790 3.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3225 -2.2573 3.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2581 -1.8775 2.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2342 -2.5686 0.9733 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0675 -4.0024 1.0377 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8900 -4.7259 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8432 -5.6044 2.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6316 -4.5540 0.3930 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0201 -3.2254 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8997 -4.9868 -0.9597 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6200 -6.2801 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5998 -4.3715 -2.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6061 -4.1375 -2.9627 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6789 -3.9199 -2.7568 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5260 -2.6211 -3.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9944 -4.9557 -3.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8453 -3.9941 -1.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8939 -5.0771 -1.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8934 -2.9825 -1.6599 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7184 -2.7543 -2.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4164 -1.7557 -1.0683 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8802 -1.1945 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0052 -0.7271 0.9254 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2776 -1.1106 0.5896 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3299 -0.6002 2.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6808 -0.4802 2.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2784 -1.5498 3.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5494 -1.4879 3.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2827 -0.3270 3.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5831 -0.2471 4.1683 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1194 -1.3964 4.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7086 0.7580 3.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4361 0.6652 2.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1670 -0.3793 -0.2605 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3444 -1.1139 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0869 0.9553 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2006 1.5975 -0.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9008 1.7347 -1.0780 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6293 1.6880 -2.5571 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4065 2.5220 -2.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7321 2.0596 -3.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9434 3.0718 -0.5294 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8865 4.0408 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1000 3.5249 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5943 4.2448 1.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6460 3.2389 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9885 4.2845 1.3967 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2935 4.2620 1.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4283 4.5747 3.1961 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5215 3.9027 1.2095 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7415 4.6000 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8765 6.0655 -0.0940 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0004956 (Lyngbyastatin 3)
Mrv1652307012118003D
156157 0 0 0 0 999 V2000
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-5.2502 -1.8942 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7552 -4.0016 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6790 -3.0100 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2832 -4.0387 -1.0135 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 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 6 0 0 0
14 16 1 0 0 0 0
14 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
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 2 0 0 0 0
24 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
38 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 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 1 0 0 0 0
52 54 1 0 0 0 0
50 55 1 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
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
63 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
71 4 1 0 0 0 0
33 26 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 0 0 0 0
2 77 1 0 0 0 0
3 78 1 0 0 0 0
3 79 1 0 0 0 0
4 80 1 6 0 0 0
5 81 1 0 0 0 0
8 82 1 1 0 0 0
9 83 1 0 0 0 0
9 84 1 0 0 0 0
9 85 1 0 0 0 0
11 86 1 0 0 0 0
11 87 1 0 0 0 0
11 88 1 0 0 0 0
15 89 1 0 0 0 0
15 90 1 0 0 0 0
15 91 1 0 0 0 0
16 92 1 0 0 0 0
16 93 1 0 0 0 0
16 94 1 0 0 0 0
19 95 1 1 0 0 0
20 96 1 0 0 0 0
20 97 1 0 0 0 0
20 98 1 0 0 0 0
21 99 1 0 0 0 0
24100 1 1 0 0 0
25101 1 0 0 0 0
25102 1 0 0 0 0
27103 1 0 0 0 0
28104 1 0 0 0 0
31105 1 0 0 0 0
31106 1 0 0 0 0
31107 1 0 0 0 0
32108 1 0 0 0 0
33109 1 0 0 0 0
35110 1 0 0 0 0
35111 1 0 0 0 0
35112 1 0 0 0 0
38113 1 1 0 0 0
39114 1 6 0 0 0
40115 1 0 0 0 0
40116 1 0 0 0 0
40117 1 0 0 0 0
41118 1 0 0 0 0
41119 1 0 0 0 0
41120 1 0 0 0 0
43121 1 0 0 0 0
43122 1 0 0 0 0
43123 1 0 0 0 0
46124 1 0 0 0 0
46125 1 0 0 0 0
47126 1 0 0 0 0
50127 1 6 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
52130 1 1 0 0 0
53131 1 0 0 0 0
53132 1 0 0 0 0
53133 1 0 0 0 0
54134 1 0 0 0 0
54135 1 0 0 0 0
54136 1 0 0 0 0
56137 1 0 0 0 0
56138 1 0 0 0 0
56139 1 0 0 0 0
59140 1 0 0 0 0
59141 1 0 0 0 0
60142 1 0 0 0 0
63143 1 6 0 0 0
64144 1 1 0 0 0
65145 1 0 0 0 0
65146 1 0 0 0 0
65147 1 0 0 0 0
66148 1 0 0 0 0
66149 1 0 0 0 0
67150 1 0 0 0 0
67151 1 0 0 0 0
67152 1 0 0 0 0
71153 1 1 0 0 0
72154 1 0 0 0 0
72155 1 0 0 0 0
72156 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004956
> <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(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])([H])C([H])(C([H])([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(OC([H])([H])[H])C([H])=C1[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([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/C52H84N8O12/c1-18-20-37-32(8)50(69)72-43(31(7)19-2)48(67)54-27-40(61)58(14)38(25-29(3)4)46(65)53-28-41(62)60(16)42(30(5)6)49(68)59(15)39(26-35-21-23-36(71-17)24-22-35)47(66)55-33(9)44(63)52(11,12)51(70)57(13)34(10)45(64)56-37/h21-24,29-34,37-39,42-43H,18-20,25-28H2,1-17H3,(H,53,65)(H,54,67)(H,55,66)(H,56,64)/t31-,32-,33+,34-,37+,38-,39-,42-,43-/m0/s1
> <INCHI_KEY>
BNVLXJXRCARHAN-KJYYPGTOSA-N
> <FORMULA>
C52H84N8O12
> <MOLECULAR_WEIGHT>
1013.288
> <EXACT_MASS>
1012.620870177
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
156
> <JCHEM_AVERAGE_POLARIZABILITY>
109.95486113765799
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,8S,14S,17S,20R,25S,28R,29S)-2-[(2S)-butan-2-yl]-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-(propan-2-yl)-28-propyl-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone
> <ALOGPS_LOGP>
4.39
> <JCHEM_LOGP>
3.545745178000003
> <ALOGPS_LOGS>
-5.36
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.534072435109117
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.076435353939898
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7521214754817755
> <JCHEM_POLAR_SURFACE_AREA>
250.23999999999998
> <JCHEM_REFRACTIVITY>
268.96830000000017
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.41e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,8S,14S,17S,20R,25S,28R,29S)-2-[(2S)-butan-2-yl]-14-isopropyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-28-propyl-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 NP0004956 (Lyngbyastatin 3)
RDKit 3D
156157 0 0 0 0 0 0 0 0999 V2000
-4.3548 -3.6790 3.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4361 0.6652 2.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2006 1.5975 -0.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9008 1.7347 -1.0780 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.4065 2.5220 -2.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9434 3.0718 -0.5294 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8865 4.0408 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1000 3.5249 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5943 4.2448 1.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6460 3.2389 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9885 4.2845 1.3967 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.8748 0.4345 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
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63 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
71 4 1 0
33 26 1 0
1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 0
2 77 1 0
3 78 1 0
3 79 1 0
4 80 1 6
5 81 1 0
8 82 1 1
9 83 1 0
9 84 1 0
9 85 1 0
11 86 1 0
11 87 1 0
11 88 1 0
15 89 1 0
15 90 1 0
15 91 1 0
16 92 1 0
16 93 1 0
16 94 1 0
19 95 1 1
20 96 1 0
20 97 1 0
20 98 1 0
21 99 1 0
24100 1 1
25101 1 0
25102 1 0
27103 1 0
28104 1 0
31105 1 0
31106 1 0
31107 1 0
32108 1 0
33109 1 0
35110 1 0
35111 1 0
35112 1 0
38113 1 1
39114 1 6
40115 1 0
40116 1 0
40117 1 0
41118 1 0
41119 1 0
41120 1 0
43121 1 0
43122 1 0
43123 1 0
46124 1 0
46125 1 0
47126 1 0
50127 1 6
51128 1 0
51129 1 0
52130 1 1
53131 1 0
53132 1 0
53133 1 0
54134 1 0
54135 1 0
54136 1 0
56137 1 0
56138 1 0
56139 1 0
59140 1 0
59141 1 0
60142 1 0
63143 1 6
64144 1 1
65145 1 0
65146 1 0
65147 1 0
66148 1 0
66149 1 0
67150 1 0
67151 1 0
67152 1 0
71153 1 1
72154 1 0
72155 1 0
72156 1 0
M END
PDB for NP0004956 (Lyngbyastatin 3)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 -4.355 -3.679 3.689 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.322 -2.257 3.244 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.258 -1.878 2.291 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.234 -2.569 0.973 0.00 0.00 C+0 HETATM 5 N UNK 0 -3.067 -4.002 1.038 0.00 0.00 N+0 HETATM 6 C UNK 0 -1.890 -4.726 1.209 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.843 -5.604 2.114 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.632 -4.554 0.393 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.020 -3.225 0.566 0.00 0.00 C+0 HETATM 10 N UNK 0 -0.900 -4.987 -0.960 0.00 0.00 N+0 HETATM 11 C UNK 0 -1.620 -6.280 -0.972 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.600 -4.372 -2.173 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.606 -4.138 -2.963 0.00 0.00 O+0 HETATM 14 C UNK 0 0.679 -3.920 -2.757 0.00 0.00 C+0 HETATM 15 C UNK 0 0.526 -2.621 -3.511 0.00 0.00 C+0 HETATM 16 C UNK 0 0.994 -4.956 -3.879 0.00 0.00 C+0 HETATM 17 C UNK 0 1.845 -3.994 -1.865 0.00 0.00 C+0 HETATM 18 O UNK 0 1.894 -5.077 -1.235 0.00 0.00 O+0 HETATM 19 C UNK 0 2.893 -2.982 -1.660 0.00 0.00 C+0 HETATM 20 C UNK 0 3.718 -2.754 -2.916 0.00 0.00 C+0 HETATM 21 N UNK 0 2.416 -1.756 -1.068 0.00 0.00 N+0 HETATM 22 C UNK 0 2.880 -1.194 0.152 0.00 0.00 C+0 HETATM 23 O UNK 0 2.005 -0.727 0.925 0.00 0.00 O+0 HETATM 24 C UNK 0 4.278 -1.111 0.590 0.00 0.00 C+0 HETATM 25 C UNK 0 4.330 -0.600 2.037 0.00 0.00 C+0 HETATM 26 C UNK 0 5.681 -0.480 2.570 0.00 0.00 C+0 HETATM 27 C UNK 0 6.278 -1.550 3.197 0.00 0.00 C+0 HETATM 28 C UNK 0 7.549 -1.488 3.723 0.00 0.00 C+0 HETATM 29 C UNK 0 8.283 -0.327 3.637 0.00 0.00 C+0 HETATM 30 O UNK 0 9.583 -0.247 4.168 0.00 0.00 O+0 HETATM 31 C UNK 0 10.119 -1.396 4.796 0.00 0.00 C+0 HETATM 32 C UNK 0 7.709 0.758 3.014 0.00 0.00 C+0 HETATM 33 C UNK 0 6.436 0.665 2.498 0.00 0.00 C+0 HETATM 34 N UNK 0 5.167 -0.379 -0.261 0.00 0.00 N+0 HETATM 35 C UNK 0 6.344 -1.114 -0.776 0.00 0.00 C+0 HETATM 36 C UNK 0 5.087 0.955 -0.677 0.00 0.00 C+0 HETATM 37 O UNK 0 6.201 1.597 -0.719 0.00 0.00 O+0 HETATM 38 C UNK 0 3.901 1.735 -1.078 0.00 0.00 C+0 HETATM 39 C UNK 0 3.629 1.688 -2.557 0.00 0.00 C+0 HETATM 40 C UNK 0 2.406 2.522 -2.864 0.00 0.00 C+0 HETATM 41 C UNK 0 4.732 2.060 -3.458 0.00 0.00 C+0 HETATM 42 N UNK 0 3.943 3.072 -0.529 0.00 0.00 N+0 HETATM 43 C UNK 0 4.886 4.041 -1.052 0.00 0.00 C+0 HETATM 44 C UNK 0 3.100 3.525 0.520 0.00 0.00 C+0 HETATM 45 O UNK 0 3.594 4.245 1.460 0.00 0.00 O+0 HETATM 46 C UNK 0 1.646 3.239 0.644 0.00 0.00 C+0 HETATM 47 N UNK 0 0.989 4.285 1.397 0.00 0.00 N+0 HETATM 48 C UNK 0 -0.294 4.262 1.949 0.00 0.00 C+0 HETATM 49 O UNK 0 -0.428 4.575 3.196 0.00 0.00 O+0 HETATM 50 C UNK 0 -1.522 3.903 1.210 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.742 4.600 -0.085 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.877 6.066 -0.094 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.666 6.797 0.418 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.026 6.515 -1.561 0.00 0.00 C+0 HETATM 55 N UNK 0 -2.686 3.971 2.078 0.00 0.00 N+0 HETATM 56 C UNK 0 -2.860 4.994 3.088 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.705 2.998 1.940 0.00 0.00 C+0 HETATM 58 O UNK 0 -4.495 2.830 2.937 0.00 0.00 O+0 HETATM 59 C UNK 0 -3.941 2.158 0.753 0.00 0.00 C+0 HETATM 60 N UNK 0 -4.989 2.760 -0.063 0.00 0.00 N+0 HETATM 61 C UNK 0 -5.532 2.168 -1.230 0.00 0.00 C+0 HETATM 62 O UNK 0 -5.681 2.904 -2.258 0.00 0.00 O+0 HETATM 63 C UNK 0 -5.933 0.697 -1.277 0.00 0.00 C+0 HETATM 64 C UNK 0 -7.224 0.610 -0.487 0.00 0.00 C+0 HETATM 65 C UNK 0 -8.196 1.561 -1.214 0.00 0.00 C+0 HETATM 66 C UNK 0 -7.837 -0.763 -0.671 0.00 0.00 C+0 HETATM 67 C UNK 0 -8.117 -0.972 -2.158 0.00 0.00 C+0 HETATM 68 O UNK 0 -4.869 0.002 -0.807 0.00 0.00 O+0 HETATM 69 C UNK 0 -4.249 -1.154 -0.823 0.00 0.00 C+0 HETATM 70 O UNK 0 -3.375 -1.516 -1.687 0.00 0.00 O+0 HETATM 71 C UNK 0 -4.491 -2.218 0.192 0.00 0.00 C+0 HETATM 72 C UNK 0 -5.047 -3.418 -0.534 0.00 0.00 C+0 HETATM 73 H UNK 0 -4.827 -3.753 4.719 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.998 -4.337 3.070 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.348 -4.114 3.830 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.142 -1.648 4.182 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.353 -1.978 2.945 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.275 -2.012 2.797 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.334 -0.790 2.095 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.406 -2.076 0.382 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.976 -4.557 0.938 0.00 0.00 H+0 HETATM 82 H UNK 0 0.113 -5.318 0.780 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.430 -2.772 1.509 0.00 0.00 H+0 HETATM 84 H UNK 0 1.078 -3.324 0.837 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.146 -2.510 -0.245 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.390 -6.249 -0.158 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.102 -6.511 -1.913 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.893 -7.089 -0.752 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.015 -2.803 -4.495 0.00 0.00 H+0 HETATM 90 H UNK 0 1.443 -2.121 -3.784 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.153 -1.961 -2.952 0.00 0.00 H+0 HETATM 92 H UNK 0 1.635 -5.749 -3.499 0.00 0.00 H+0 HETATM 93 H UNK 0 1.494 -4.474 -4.723 0.00 0.00 H+0 HETATM 94 H UNK 0 0.061 -5.413 -4.246 0.00 0.00 H+0 HETATM 95 H UNK 0 3.631 -3.443 -0.929 0.00 0.00 H+0 HETATM 96 H UNK 0 3.716 -1.686 -3.200 0.00 0.00 H+0 HETATM 97 H UNK 0 3.425 -3.444 -3.741 0.00 0.00 H+0 HETATM 98 H UNK 0 4.810 -2.995 -2.752 0.00 0.00 H+0 HETATM 99 H UNK 0 1.653 -1.242 -1.611 0.00 0.00 H+0 HETATM 100 H UNK 0 4.710 -2.157 0.680 0.00 0.00 H+0 HETATM 101 H UNK 0 3.642 -1.188 2.679 0.00 0.00 H+0 HETATM 102 H UNK 0 3.875 0.435 2.016 0.00 0.00 H+0 HETATM 103 H UNK 0 5.716 -2.487 3.280 0.00 0.00 H+0 HETATM 104 H UNK 0 7.975 -2.362 4.208 0.00 0.00 H+0 HETATM 105 H UNK 0 9.468 -1.750 5.624 0.00 0.00 H+0 HETATM 106 H UNK 0 10.081 -2.210 4.014 0.00 0.00 H+0 HETATM 107 H UNK 0 11.160 -1.250 5.088 0.00 0.00 H+0 HETATM 108 H UNK 0 8.301 1.669 2.954 0.00 0.00 H+0 HETATM 109 H UNK 0 5.989 1.544 2.007 0.00 0.00 H+0 HETATM 110 H UNK 0 6.474 -2.077 -0.276 0.00 0.00 H+0 HETATM 111 H UNK 0 6.260 -1.311 -1.864 0.00 0.00 H+0 HETATM 112 H UNK 0 7.263 -0.512 -0.633 0.00 0.00 H+0 HETATM 113 H UNK 0 2.958 1.281 -0.627 0.00 0.00 H+0 HETATM 114 H UNK 0 3.318 0.630 -2.815 0.00 0.00 H+0 HETATM 115 H UNK 0 2.214 2.541 -3.970 0.00 0.00 H+0 HETATM 116 H UNK 0 2.497 3.563 -2.553 0.00 0.00 H+0 HETATM 117 H UNK 0 1.509 2.011 -2.431 0.00 0.00 H+0 HETATM 118 H UNK 0 5.750 1.790 -3.121 0.00 0.00 H+0 HETATM 119 H UNK 0 4.757 3.128 -3.757 0.00 0.00 H+0 HETATM 120 H UNK 0 4.634 1.521 -4.452 0.00 0.00 H+0 HETATM 121 H UNK 0 5.238 4.686 -0.190 0.00 0.00 H+0 HETATM 122 H UNK 0 4.378 4.796 -1.724 0.00 0.00 H+0 HETATM 123 H UNK 0 5.708 3.644 -1.631 0.00 0.00 H+0 HETATM 124 H UNK 0 1.575 2.241 1.124 0.00 0.00 H+0 HETATM 125 H UNK 0 1.129 3.139 -0.329 0.00 0.00 H+0 HETATM 126 H UNK 0 1.554 5.179 1.551 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.367 2.811 0.942 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.647 4.181 -0.619 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.889 4.343 -0.775 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.817 6.441 0.381 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.482 6.659 1.496 0.00 0.00 H+0 HETATM 132 H UNK 0 0.235 6.444 -0.126 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.762 7.906 0.234 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.071 6.490 -2.085 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.847 5.974 -2.042 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.325 7.596 -1.497 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.317 5.916 2.903 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.945 5.284 3.186 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.582 4.621 4.099 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.295 1.159 1.119 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.035 1.947 0.157 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.390 3.708 0.213 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.252 0.515 -2.339 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.163 0.953 0.539 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.224 1.142 -1.210 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.843 1.848 -2.203 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.273 2.525 -0.629 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.265 -1.585 -0.265 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.839 -0.730 -0.146 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.430 -0.043 -2.666 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.226 -1.366 -2.688 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.980 -1.686 -2.288 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.250 -1.894 0.926 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.755 -4.002 0.101 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.679 -3.010 -1.368 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.283 -4.039 -1.014 0.00 0.00 H+0 CONECT 1 2 73 74 75 CONECT 2 1 3 76 77 CONECT 3 2 4 78 79 CONECT 4 3 5 71 80 CONECT 5 4 6 81 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 82 CONECT 9 8 83 84 85 CONECT 10 8 11 12 CONECT 11 10 86 87 88 CONECT 12 10 13 14 CONECT 13 12 CONECT 14 12 15 16 17 CONECT 15 14 89 90 91 CONECT 16 14 92 93 94 CONECT 17 14 18 19 CONECT 18 17 CONECT 19 17 20 21 95 CONECT 20 19 96 97 98 CONECT 21 19 22 99 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 34 100 CONECT 25 24 26 101 102 CONECT 26 25 27 33 CONECT 27 26 28 103 CONECT 28 27 29 104 CONECT 29 28 30 32 CONECT 30 29 31 CONECT 31 30 105 106 107 CONECT 32 29 33 108 CONECT 33 32 26 109 CONECT 34 24 35 36 CONECT 35 34 110 111 112 CONECT 36 34 37 38 CONECT 37 36 CONECT 38 36 39 42 113 CONECT 39 38 40 41 114 CONECT 40 39 115 116 117 CONECT 41 39 118 119 120 CONECT 42 38 43 44 CONECT 43 42 121 122 123 CONECT 44 42 45 46 CONECT 45 44 CONECT 46 44 47 124 125 CONECT 47 46 48 126 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 55 127 CONECT 51 50 52 128 129 CONECT 52 51 53 54 130 CONECT 53 52 131 132 133 CONECT 54 52 134 135 136 CONECT 55 50 56 57 CONECT 56 55 137 138 139 CONECT 57 55 58 59 CONECT 58 57 CONECT 59 57 60 140 141 CONECT 60 59 61 142 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 68 143 CONECT 64 63 65 66 144 CONECT 65 64 145 146 147 CONECT 66 64 67 148 149 CONECT 67 66 150 151 152 CONECT 68 63 69 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 4 153 CONECT 72 71 154 155 156 CONECT 73 1 CONECT 74 1 CONECT 75 1 CONECT 76 2 CONECT 77 2 CONECT 78 3 CONECT 79 3 CONECT 80 4 CONECT 81 5 CONECT 82 8 CONECT 83 9 CONECT 84 9 CONECT 85 9 CONECT 86 11 CONECT 87 11 CONECT 88 11 CONECT 89 15 CONECT 90 15 CONECT 91 15 CONECT 92 16 CONECT 93 16 CONECT 94 16 CONECT 95 19 CONECT 96 20 CONECT 97 20 CONECT 98 20 CONECT 99 21 CONECT 100 24 CONECT 101 25 CONECT 102 25 CONECT 103 27 CONECT 104 28 CONECT 105 31 CONECT 106 31 CONECT 107 31 CONECT 108 32 CONECT 109 33 CONECT 110 35 CONECT 111 35 CONECT 112 35 CONECT 113 38 CONECT 114 39 CONECT 115 40 CONECT 116 40 CONECT 117 40 CONECT 118 41 CONECT 119 41 CONECT 120 41 CONECT 121 43 CONECT 122 43 CONECT 123 43 CONECT 124 46 CONECT 125 46 CONECT 126 47 CONECT 127 50 CONECT 128 51 CONECT 129 51 CONECT 130 52 CONECT 131 53 CONECT 132 53 CONECT 133 53 CONECT 134 54 CONECT 135 54 CONECT 136 54 CONECT 137 56 CONECT 138 56 CONECT 139 56 CONECT 140 59 CONECT 141 59 CONECT 142 60 CONECT 143 63 CONECT 144 64 CONECT 145 65 CONECT 146 65 CONECT 147 65 CONECT 148 66 CONECT 149 66 CONECT 150 67 CONECT 151 67 CONECT 152 67 CONECT 153 71 CONECT 154 72 CONECT 155 72 CONECT 156 72 MASTER 0 0 0 0 0 0 0 0 156 0 314 0 END SMILES for NP0004956 (Lyngbyastatin 3)[H]N1C(=O)[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N(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])([H])C([H])(C([H])([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(OC([H])([H])[H])C([H])=C1[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0004956 (Lyngbyastatin 3)InChI=1S/C52H84N8O12/c1-18-20-37-32(8)50(69)72-43(31(7)19-2)48(67)54-27-40(61)58(14)38(25-29(3)4)46(65)53-28-41(62)60(16)42(30(5)6)49(68)59(15)39(26-35-21-23-36(71-17)24-22-35)47(66)55-33(9)44(63)52(11,12)51(70)57(13)34(10)45(64)56-37/h21-24,29-34,37-39,42-43H,18-20,25-28H2,1-17H3,(H,53,65)(H,54,67)(H,55,66)(H,56,64)/t31-,32-,33+,34-,37+,38-,39-,42-,43-/m0/s1 3D Structure for NP0004956 (Lyngbyastatin 3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H84N8O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1013.2880 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1012.62087 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,8S,14S,17S,20R,25S,28R,29S)-2-[(2S)-butan-2-yl]-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-(propan-2-yl)-28-propyl-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,20R,25S,28R,29S)-2-[(2S)-butan-2-yl]-14-isopropyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-28-propyl-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 | CCC[C@H]1NC(=O)[C@H](C)N(C)C(=O)C(C)(C)C(=O)C(C)NC(=O)[C@H](CC2=CC=C(OC)C=C2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC(=O)[C@@H](OC(=O)[C@H]1C)[C@@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H84N8O12/c1-18-20-37-32(8)50(69)72-43(31(7)19-2)48(67)54-27-40(61)58(14)38(25-29(3)4)46(65)53-28-41(62)60(16)42(30(5)6)49(68)59(15)39(26-35-21-23-36(71-17)24-22-35)47(66)55-33(9)44(63)52(11,12)51(70)57(13)34(10)45(64)56-37/h21-24,29-34,37-39,42-43H,18-20,25-28H2,1-17H3,(H,53,65)(H,54,67)(H,55,66)(H,56,64)/t31-,32-,33?,34-,37+,38-,39-,42-,43-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BNVLXJXRCARHAN-KJYYPGTOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA018059 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 26398060 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44246697 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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