Showing NP-Card for Lyngbyastatin 6 (NP0007338)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 04:09:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:57:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007338 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lyngbyastatin 6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lyngbyastatin 6 is found in Lyngbya and Lyngbya spp.. Based on a literature review very few articles have been published on lyngbyastatin 6. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007338 (Lyngbyastatin 6)
Mrv1652307012119513D
151155 0 0 0 0 999 V2000
3.2779 4.1959 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0502 3.5043 1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3698 2.6484 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8304 2.4095 -1.0587 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5314 1.3327 -1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9392 1.6682 -3.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7467 -0.0964 -1.7569 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5443 -0.4700 -0.6273 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9260 -0.4567 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5793 -0.0102 -1.5842 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7472 -0.9053 0.5504 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1040 -1.6477 1.6520 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4775 -2.9559 1.2986 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5180 -3.8711 0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -4.6213 1.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1915 -5.4872 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4298 -5.6327 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4126 -6.5371 -0.6020 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6930 -4.8806 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7542 -4.0172 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7681 -0.0098 1.0063 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9651 0.1677 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1472 -0.4657 -0.7624 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0109 1.0940 0.8449 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6027 1.7922 2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6000 1.9293 -0.1511 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9016 1.7681 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6240 0.8346 -0.3273 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4153 2.7124 -1.7448 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6455 2.2201 -2.1903 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7137 4.0625 -1.1034 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2916 4.9150 -2.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6607 6.4074 -1.3452 S 0 0 1 0 0 6 0 0 0 0 0 0
11.7110 7.4950 -2.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6048 6.6721 -0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1246 6.2714 -0.5115 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5227 -0.9658 -1.9158 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6318 -1.7024 -3.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3787 -1.9614 -0.9726 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6375 -2.5811 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0428 -3.7523 -0.6665 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4308 -2.0389 0.8368 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4610 -2.8894 2.0332 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0013 -3.0609 2.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9909 -4.2704 1.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6085 -1.3241 0.4374 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7420 -0.8479 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7644 0.3038 1.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1298 -1.4509 1.2349 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2721 -2.7618 0.6685 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5661 -3.4269 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8848 -4.0062 2.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0501 -4.7190 2.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8998 -4.8644 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0566 -5.5938 1.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6123 -4.3060 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4390 -3.5979 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1192 -0.4119 1.1440 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3932 -0.7446 1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0544 0.8865 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5040 1.7534 1.5084 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6468 1.5285 -0.6205 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1352 0.8460 -1.9131 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6186 0.8873 -1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4394 -0.0921 -1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8159 0.1099 -1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3823 1.2594 -2.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5257 2.2513 -2.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1722 2.0699 -2.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4284 2.2332 -0.7122 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0975 1.9286 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4553 1.2892 -1.8284 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1785 2.6030 0.0476 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9710 3.9526 -0.5873 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3275 4.3849 -1.1366 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5041 3.7116 -0.4244 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6416 4.1619 -1.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5192 4.8396 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0649 1.7757 0.2807 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1954 1.9897 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4207 1.5806 2.0775 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0253 4.9204 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9281 3.3979 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7965 4.6924 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7426 3.7222 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4821 3.1651 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4447 -0.3290 -2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0226 -0.7547 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3871 -1.7656 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2416 -1.0053 2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7701 -1.7379 2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1260 -3.3993 2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6420 -2.8743 0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0742 -4.5189 2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7888 -6.0950 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1060 -7.5029 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8940 -5.0018 -2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1710 -3.4206 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5961 0.5374 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8476 0.3619 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4503 1.0501 2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3777 2.5039 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6544 2.3397 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0166 2.7350 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7012 2.8382 -2.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4737 1.4181 -2.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8267 4.5314 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4636 3.9344 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5413 5.3996 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3358 -0.2861 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 -2.6411 -3.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7192 -2.0094 -3.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4440 -1.0472 -4.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6748 -1.2013 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9715 -2.3403 2.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5605 -3.3810 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0606 -3.8615 3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3537 -2.0834 2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8641 -4.3443 2.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4432 -4.5598 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2930 -5.0683 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5183 -1.0830 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0956 -1.6357 2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5470 -3.4515 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9099 -2.8481 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1870 -3.8522 2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2803 -5.1601 3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7327 -5.7464 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2788 -4.4187 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2013 -3.1672 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0816 -1.3308 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1816 -1.2862 2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8981 0.2042 2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4332 2.4400 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7138 1.4795 -2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7050 -0.1440 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0144 -0.9942 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4277 -0.7049 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4651 1.4010 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9621 3.1739 -2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5151 2.8638 -2.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7757 2.8379 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2438 3.8973 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6728 4.6867 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4032 4.1178 -2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4893 5.4755 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5075 3.9242 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3945 5.1314 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0555 5.8160 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9425 4.3089 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1811 0.7334 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 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
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
11 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
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
33 32 1 6 0 0 0
33 34 2 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
7 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
42 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 2 0 0 0 0
49 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
62 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
73 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 3 1 0 0 0 0
20 14 1 0 0 0 0
57 51 1 0 0 0 0
69 64 1 0 0 0 0
76 70 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
2 85 1 0 0 0 0
4 86 1 0 0 0 0
7 87 1 6 0 0 0
8 88 1 0 0 0 0
11 89 1 6 0 0 0
12 90 1 0 0 0 0
12 91 1 0 0 0 0
13 92 1 0 0 0 0
13 93 1 0 0 0 0
15 94 1 0 0 0 0
16 95 1 0 0 0 0
18 96 1 0 0 0 0
19 97 1 0 0 0 0
20 98 1 0 0 0 0
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
25103 1 0 0 0 0
26104 1 0 0 0 0
29105 1 6 0 0 0
30106 1 0 0 0 0
31107 1 0 0 0 0
31108 1 0 0 0 0
36109 1 0 0 0 0
37110 1 6 0 0 0
38111 1 0 0 0 0
38112 1 0 0 0 0
38113 1 0 0 0 0
42114 1 1 0 0 0
43115 1 1 0 0 0
44116 1 0 0 0 0
44117 1 0 0 0 0
44118 1 0 0 0 0
45119 1 0 0 0 0
45120 1 0 0 0 0
45121 1 0 0 0 0
46122 1 0 0 0 0
49123 1 1 0 0 0
50124 1 0 0 0 0
50125 1 0 0 0 0
52126 1 0 0 0 0
53127 1 0 0 0 0
55128 1 0 0 0 0
56129 1 0 0 0 0
57130 1 0 0 0 0
59131 1 0 0 0 0
59132 1 0 0 0 0
59133 1 0 0 0 0
62134 1 1 0 0 0
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63136 1 0 0 0 0
65137 1 0 0 0 0
66138 1 0 0 0 0
67139 1 0 0 0 0
68140 1 0 0 0 0
69141 1 0 0 0 0
73142 1 1 0 0 0
74143 1 0 0 0 0
74144 1 0 0 0 0
75145 1 0 0 0 0
75146 1 0 0 0 0
76147 1 1 0 0 0
78148 1 0 0 0 0
78149 1 0 0 0 0
78150 1 0 0 0 0
79151 1 0 0 0 0
M END
3D MOL for NP0007338 (Lyngbyastatin 6)
RDKit 3D
151155 0 0 0 0 0 0 0 0999 V2000
3.2779 4.1959 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0502 3.5043 1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3698 2.6484 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8304 2.4095 -1.0587 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5314 1.3327 -1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9392 1.6682 -3.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7467 -0.0964 -1.7569 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5443 -0.4700 -0.6273 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9260 -0.4567 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5793 -0.0102 -1.5842 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7472 -0.9053 0.5504 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1040 -1.6477 1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4775 -2.9559 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5180 -3.8711 0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -4.6213 1.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1915 -5.4872 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4298 -5.6327 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4126 -6.5371 -0.6020 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6930 -4.8806 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7542 -4.0172 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7681 -0.0098 1.0063 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9651 0.1677 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1472 -0.4657 -0.7624 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0109 1.0940 0.8449 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6027 1.7922 2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6000 1.9293 -0.1511 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9016 1.7681 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6240 0.8346 -0.3273 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4153 2.7124 -1.7448 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6455 2.2201 -2.1903 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7137 4.0625 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2916 4.9150 -2.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6607 6.4074 -1.3452 S 0 0 1 0 0 6 0 0 0 0 0 0
11.7110 7.4950 -2.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6048 6.6721 -0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1246 6.2714 -0.5115 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5227 -0.9658 -1.9158 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6318 -1.7024 -3.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3787 -1.9614 -0.9726 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6375 -2.5811 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0428 -3.7523 -0.6665 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4308 -2.0389 0.8368 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4610 -2.8894 2.0332 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0013 -3.0609 2.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9909 -4.2704 1.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6085 -1.3241 0.4374 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7420 -0.8479 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7644 0.3038 1.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1298 -1.4509 1.2349 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2721 -2.7618 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5661 -3.4269 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8848 -4.0062 2.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0501 -4.7190 2.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8998 -4.8644 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0566 -5.5938 1.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6123 -4.3060 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4390 -3.5979 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1192 -0.4119 1.1440 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3932 -0.7446 1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0544 0.8865 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5040 1.7534 1.5084 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6468 1.5285 -0.6205 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1352 0.8460 -1.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6186 0.8873 -1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0007338 (Lyngbyastatin 6)
Mrv1652307012119513D
151155 0 0 0 0 999 V2000
3.2779 4.1959 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 2 0 0 0 0
49 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
62 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
73 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 3 1 0 0 0 0
20 14 1 0 0 0 0
57 51 1 0 0 0 0
69 64 1 0 0 0 0
76 70 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
2 85 1 0 0 0 0
4 86 1 0 0 0 0
7 87 1 6 0 0 0
8 88 1 0 0 0 0
11 89 1 6 0 0 0
12 90 1 0 0 0 0
12 91 1 0 0 0 0
13 92 1 0 0 0 0
13 93 1 0 0 0 0
15 94 1 0 0 0 0
16 95 1 0 0 0 0
18 96 1 0 0 0 0
19 97 1 0 0 0 0
20 98 1 0 0 0 0
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
25103 1 0 0 0 0
26104 1 0 0 0 0
29105 1 6 0 0 0
30106 1 0 0 0 0
31107 1 0 0 0 0
31108 1 0 0 0 0
36109 1 0 0 0 0
37110 1 6 0 0 0
38111 1 0 0 0 0
38112 1 0 0 0 0
38113 1 0 0 0 0
42114 1 1 0 0 0
43115 1 1 0 0 0
44116 1 0 0 0 0
44117 1 0 0 0 0
44118 1 0 0 0 0
45119 1 0 0 0 0
45120 1 0 0 0 0
45121 1 0 0 0 0
46122 1 0 0 0 0
49123 1 1 0 0 0
50124 1 0 0 0 0
50125 1 0 0 0 0
52126 1 0 0 0 0
53127 1 0 0 0 0
55128 1 0 0 0 0
56129 1 0 0 0 0
57130 1 0 0 0 0
59131 1 0 0 0 0
59132 1 0 0 0 0
59133 1 0 0 0 0
62134 1 1 0 0 0
63135 1 0 0 0 0
63136 1 0 0 0 0
65137 1 0 0 0 0
66138 1 0 0 0 0
67139 1 0 0 0 0
68140 1 0 0 0 0
69141 1 0 0 0 0
73142 1 1 0 0 0
74143 1 0 0 0 0
74144 1 0 0 0 0
75145 1 0 0 0 0
75146 1 0 0 0 0
76147 1 1 0 0 0
78148 1 0 0 0 0
78149 1 0 0 0 0
78150 1 0 0 0 0
79151 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007338
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])C([H])([H])O[S](=O)(=O)O[H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])\C(=C(\[H])C([H])([H])[H])C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(OC([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H70N8O18S/c1-8-37-47(67)58-39-24-25-43(78-7)62(52(39)72)41(27-33-12-10-9-11-13-33)53(73)61(6)40(26-34-16-21-36(64)22-17-34)49(69)59-44(29(2)3)54(74)80-31(5)45(51(71)56-37)60-48(68)38(23-18-32-14-19-35(63)20-15-32)57-46(66)30(4)55-50(70)42(65)28-79-81(75,76)77/h8-17,19-22,29-31,38-45,63-65H,18,23-28H2,1-7H3,(H,55,70)(H,56,71)(H,57,66)(H,58,67)(H,59,69)(H,60,68)(H,75,76,77)/b37-8-/t30-,31+,38-,39-,40-,41-,42+,43+,44-,45-/m0/s1
> <INCHI_KEY>
MSJHPEKZCVVYTI-VIXCIGPQSA-N
> <FORMULA>
C54H70N8O18S
> <MOLECULAR_WEIGHT>
1151.25
> <EXACT_MASS>
1150.45287862
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
151
> <JCHEM_AVERAGE_POLARIZABILITY>
118.06104151924686
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2-{[(1S)-1-{[(1S)-1-{[(11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-(4-hydroxyphenyl)propyl]carbamoyl}ethyl]carbamoyl}-2-hydroxyethoxy]sulfonic acid
> <ALOGPS_LOGP>
1.77
> <JCHEM_LOGP>
0.8611405823333316
> <ALOGPS_LOGS>
-4.78
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.19981552437207
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9117652146155777
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9646213864581936
> <JCHEM_POLAR_SURFACE_AREA>
375.0399999999999
> <JCHEM_REFRACTIVITY>
287.2100000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.91e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(1S)-1-{[(1S)-1-{[(11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-(4-hydroxyphenyl)propyl]carbamoyl}ethyl]carbamoyl}-2-hydroxyethoxysulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007338 (Lyngbyastatin 6)
RDKit 3D
151155 0 0 0 0 0 0 0 0999 V2000
3.2779 4.1959 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0502 3.5043 1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3698 2.6484 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8304 2.4095 -1.0587 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5314 1.3327 -1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9392 1.6682 -3.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7467 -0.0964 -1.7569 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5443 -0.4700 -0.6273 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9260 -0.4567 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5793 -0.0102 -1.5842 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7472 -0.9053 0.5504 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1040 -1.6477 1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4775 -2.9559 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5180 -3.8711 0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -4.6213 1.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1915 -5.4872 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4298 -5.6327 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4126 -6.5371 -0.6020 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6930 -4.8806 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7542 -4.0172 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7681 -0.0098 1.0063 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9651 0.1677 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1472 -0.4657 -0.7624 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0109 1.0940 0.8449 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6027 1.7922 2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6000 1.9293 -0.1511 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9016 1.7681 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6240 0.8346 -0.3273 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4153 2.7124 -1.7448 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6455 2.2201 -2.1903 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7137 4.0625 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2916 4.9150 -2.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6607 6.4074 -1.3452 S 0 0 1 0 0 6 0 0 0 0 0 0
11.7110 7.4950 -2.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6048 6.6721 -0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1246 6.2714 -0.5115 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5227 -0.9658 -1.9158 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6318 -1.7024 -3.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3787 -1.9614 -0.9726 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6375 -2.5811 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0428 -3.7523 -0.6665 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4308 -2.0389 0.8368 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4610 -2.8894 2.0332 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0013 -3.0609 2.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9909 -4.2704 1.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6085 -1.3241 0.4374 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7420 -0.8479 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7644 0.3038 1.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1298 -1.4509 1.2349 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2721 -2.7618 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5661 -3.4269 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8848 -4.0062 2.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0501 -4.7190 2.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8998 -4.8644 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0566 -5.5938 1.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6123 -4.3060 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4390 -3.5979 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1192 -0.4119 1.1440 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3932 -0.7446 1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0544 0.8865 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5040 1.7534 1.5084 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6468 1.5285 -0.6205 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1352 0.8460 -1.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6186 0.8873 -1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4394 -0.0921 -1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8159 0.1099 -1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3823 1.2594 -2.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5257 2.2513 -2.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1722 2.0699 -2.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4284 2.2332 -0.7122 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0975 1.9286 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4553 1.2892 -1.8284 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1785 2.6030 0.0476 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9710 3.9526 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3275 4.3849 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5041 3.7116 -0.4244 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6416 4.1619 -1.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5192 4.8396 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0649 1.7757 0.2807 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1954 1.9897 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4207 1.5806 2.0775 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0253 4.9204 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9281 3.3979 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7965 4.6924 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7426 3.7222 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4821 3.1651 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4447 -0.3290 -2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0226 -0.7547 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3871 -1.7656 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2416 -1.0053 2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7701 -1.7379 2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1260 -3.3993 2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6420 -2.8743 0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0742 -4.5189 2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7888 -6.0950 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1060 -7.5029 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8940 -5.0018 -2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1710 -3.4206 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5961 0.5374 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8476 0.3619 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4503 1.0501 2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3777 2.5039 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6544 2.3397 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0166 2.7350 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7012 2.8382 -2.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4737 1.4181 -2.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8267 4.5314 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4636 3.9344 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5413 5.3996 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3358 -0.2861 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 -2.6411 -3.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7192 -2.0094 -3.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4440 -1.0472 -4.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6748 -1.2013 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9715 -2.3403 2.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5605 -3.3810 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0606 -3.8615 3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3537 -2.0834 2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8641 -4.3443 2.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4432 -4.5598 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2930 -5.0683 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5183 -1.0830 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0956 -1.6357 2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5470 -3.4515 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9099 -2.8481 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1870 -3.8522 2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2803 -5.1601 3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7327 -5.7464 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2788 -4.4187 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2013 -3.1672 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0816 -1.3308 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8981 0.2042 2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4332 2.4400 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7138 1.4795 -2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.4277 -0.7049 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4651 1.4010 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7757 2.8379 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4893 5.4755 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9425 4.3089 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1811 0.7334 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
17 19 1 0
19 20 2 0
11 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
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26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
33 32 1 6
33 34 2 0
33 35 2 0
33 36 1 0
7 37 1 0
37 38 1 0
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39 40 1 0
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40 42 1 0
42 43 1 0
43 44 1 0
43 45 1 0
42 46 1 0
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49 50 1 0
50 51 1 0
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52 53 1 0
53 54 2 0
54 55 1 0
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56 57 2 0
49 58 1 0
58 59 1 0
58 60 1 0
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60 62 1 0
62 63 1 0
63 64 1 0
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65 66 1 0
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68 69 2 0
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76 77 1 0
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73 79 1 0
79 80 1 0
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80 3 1 0
20 14 1 0
57 51 1 0
69 64 1 0
76 70 1 0
1 82 1 0
1 83 1 0
1 84 1 0
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4 86 1 0
7 87 1 6
8 88 1 0
11 89 1 6
12 90 1 0
12 91 1 0
13 92 1 0
13 93 1 0
15 94 1 0
16 95 1 0
18 96 1 0
19 97 1 0
20 98 1 0
21 99 1 0
24100 1 1
25101 1 0
25102 1 0
25103 1 0
26104 1 0
29105 1 6
30106 1 0
31107 1 0
31108 1 0
36109 1 0
37110 1 6
38111 1 0
38112 1 0
38113 1 0
42114 1 1
43115 1 1
44116 1 0
44117 1 0
44118 1 0
45119 1 0
45120 1 0
45121 1 0
46122 1 0
49123 1 1
50124 1 0
50125 1 0
52126 1 0
53127 1 0
55128 1 0
56129 1 0
57130 1 0
59131 1 0
59132 1 0
59133 1 0
62134 1 1
63135 1 0
63136 1 0
65137 1 0
66138 1 0
67139 1 0
68140 1 0
69141 1 0
73142 1 1
74143 1 0
74144 1 0
75145 1 0
75146 1 0
76147 1 1
78148 1 0
78149 1 0
78150 1 0
79151 1 0
M END
PDB for NP0007338 (Lyngbyastatin 6)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 3.278 4.196 0.503 0.00 0.00 C+0 HETATM 2 C UNK 0 2.050 3.504 1.042 0.00 0.00 C+0 HETATM 3 C UNK 0 1.370 2.648 0.270 0.00 0.00 C+0 HETATM 4 N UNK 0 1.830 2.410 -1.059 0.00 0.00 N+0 HETATM 5 C UNK 0 1.531 1.333 -1.888 0.00 0.00 C+0 HETATM 6 O UNK 0 0.939 1.668 -3.010 0.00 0.00 O+0 HETATM 7 C UNK 0 1.747 -0.096 -1.757 0.00 0.00 C+0 HETATM 8 N UNK 0 2.544 -0.470 -0.627 0.00 0.00 N+0 HETATM 9 C UNK 0 3.926 -0.457 -0.566 0.00 0.00 C+0 HETATM 10 O UNK 0 4.579 -0.010 -1.584 0.00 0.00 O+0 HETATM 11 C UNK 0 4.747 -0.905 0.550 0.00 0.00 C+0 HETATM 12 C UNK 0 4.104 -1.648 1.652 0.00 0.00 C+0 HETATM 13 C UNK 0 3.478 -2.956 1.299 0.00 0.00 C+0 HETATM 14 C UNK 0 4.518 -3.871 0.760 0.00 0.00 C+0 HETATM 15 C UNK 0 5.250 -4.621 1.677 0.00 0.00 C+0 HETATM 16 C UNK 0 6.191 -5.487 1.198 0.00 0.00 C+0 HETATM 17 C UNK 0 6.430 -5.633 -0.156 0.00 0.00 C+0 HETATM 18 O UNK 0 7.413 -6.537 -0.602 0.00 0.00 O+0 HETATM 19 C UNK 0 5.693 -4.881 -1.034 0.00 0.00 C+0 HETATM 20 C UNK 0 4.754 -4.017 -0.567 0.00 0.00 C+0 HETATM 21 N UNK 0 5.768 -0.010 1.006 0.00 0.00 N+0 HETATM 22 C UNK 0 6.965 0.168 0.316 0.00 0.00 C+0 HETATM 23 O UNK 0 7.147 -0.466 -0.762 0.00 0.00 O+0 HETATM 24 C UNK 0 8.011 1.094 0.845 0.00 0.00 C+0 HETATM 25 C UNK 0 7.603 1.792 2.091 0.00 0.00 C+0 HETATM 26 N UNK 0 8.600 1.929 -0.151 0.00 0.00 N+0 HETATM 27 C UNK 0 9.902 1.768 -0.706 0.00 0.00 C+0 HETATM 28 O UNK 0 10.624 0.835 -0.327 0.00 0.00 O+0 HETATM 29 C UNK 0 10.415 2.712 -1.745 0.00 0.00 C+0 HETATM 30 O UNK 0 11.646 2.220 -2.190 0.00 0.00 O+0 HETATM 31 C UNK 0 10.714 4.063 -1.103 0.00 0.00 C+0 HETATM 32 O UNK 0 11.292 4.915 -2.052 0.00 0.00 O+0 HETATM 33 S UNK 0 11.661 6.407 -1.345 0.00 0.00 S+0 HETATM 34 O UNK 0 11.711 7.495 -2.367 0.00 0.00 O+0 HETATM 35 O UNK 0 10.605 6.672 -0.304 0.00 0.00 O+0 HETATM 36 O UNK 0 13.125 6.271 -0.511 0.00 0.00 O+0 HETATM 37 C UNK 0 0.523 -0.966 -1.916 0.00 0.00 C+0 HETATM 38 C UNK 0 0.632 -1.702 -3.273 0.00 0.00 C+0 HETATM 39 O UNK 0 0.379 -1.961 -0.973 0.00 0.00 O+0 HETATM 40 C UNK 0 -0.638 -2.581 -0.330 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.043 -3.752 -0.667 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.431 -2.039 0.837 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.461 -2.889 2.033 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.001 -3.061 2.550 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.991 -4.270 1.937 0.00 0.00 C+0 HETATM 46 N UNK 0 -2.608 -1.324 0.437 0.00 0.00 N+0 HETATM 47 C UNK 0 -3.742 -0.848 1.066 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.764 0.304 1.653 0.00 0.00 O+0 HETATM 49 C UNK 0 -5.130 -1.451 1.235 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.272 -2.762 0.669 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.566 -3.427 0.811 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.885 -4.006 2.055 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.050 -4.719 2.175 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.900 -4.864 1.081 0.00 0.00 C+0 HETATM 55 O UNK 0 -10.057 -5.594 1.271 0.00 0.00 O+0 HETATM 56 C UNK 0 -8.612 -4.306 -0.153 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.439 -3.598 -0.246 0.00 0.00 C+0 HETATM 58 N UNK 0 -6.119 -0.412 1.144 0.00 0.00 N+0 HETATM 59 C UNK 0 -7.393 -0.745 1.826 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.054 0.887 0.608 0.00 0.00 C+0 HETATM 61 O UNK 0 -6.504 1.753 1.508 0.00 0.00 O+0 HETATM 62 C UNK 0 -5.647 1.529 -0.621 0.00 0.00 C+0 HETATM 63 C UNK 0 -6.135 0.846 -1.913 0.00 0.00 C+0 HETATM 64 C UNK 0 -7.619 0.887 -1.916 0.00 0.00 C+0 HETATM 65 C UNK 0 -8.439 -0.092 -1.466 0.00 0.00 C+0 HETATM 66 C UNK 0 -9.816 0.110 -1.520 0.00 0.00 C+0 HETATM 67 C UNK 0 -10.382 1.259 -2.011 0.00 0.00 C+0 HETATM 68 C UNK 0 -9.526 2.251 -2.467 0.00 0.00 C+0 HETATM 69 C UNK 0 -8.172 2.070 -2.421 0.00 0.00 C+0 HETATM 70 N UNK 0 -4.428 2.233 -0.712 0.00 0.00 N+0 HETATM 71 C UNK 0 -3.098 1.929 -0.995 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.455 1.289 -1.828 0.00 0.00 O+0 HETATM 73 C UNK 0 -2.179 2.603 0.048 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.971 3.953 -0.587 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.328 4.385 -1.137 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.504 3.712 -0.424 0.00 0.00 C+0 HETATM 77 O UNK 0 -5.642 4.162 -1.024 0.00 0.00 O+0 HETATM 78 C UNK 0 -6.519 4.840 -0.223 0.00 0.00 C+0 HETATM 79 N UNK 0 -1.065 1.776 0.281 0.00 0.00 N+0 HETATM 80 C UNK 0 0.195 1.990 0.867 0.00 0.00 C+0 HETATM 81 O UNK 0 0.421 1.581 2.078 0.00 0.00 O+0 HETATM 82 H UNK 0 3.025 4.920 -0.285 0.00 0.00 H+0 HETATM 83 H UNK 0 3.928 3.398 0.044 0.00 0.00 H+0 HETATM 84 H UNK 0 3.797 4.692 1.323 0.00 0.00 H+0 HETATM 85 H UNK 0 1.743 3.722 2.057 0.00 0.00 H+0 HETATM 86 H UNK 0 2.482 3.165 -1.448 0.00 0.00 H+0 HETATM 87 H UNK 0 2.445 -0.329 -2.649 0.00 0.00 H+0 HETATM 88 H UNK 0 2.023 -0.755 0.260 0.00 0.00 H+0 HETATM 89 H UNK 0 5.387 -1.766 -0.022 0.00 0.00 H+0 HETATM 90 H UNK 0 3.242 -1.005 2.038 0.00 0.00 H+0 HETATM 91 H UNK 0 4.770 -1.738 2.547 0.00 0.00 H+0 HETATM 92 H UNK 0 3.126 -3.399 2.287 0.00 0.00 H+0 HETATM 93 H UNK 0 2.642 -2.874 0.617 0.00 0.00 H+0 HETATM 94 H UNK 0 5.074 -4.519 2.737 0.00 0.00 H+0 HETATM 95 H UNK 0 6.789 -6.095 1.893 0.00 0.00 H+0 HETATM 96 H UNK 0 7.106 -7.503 -0.786 0.00 0.00 H+0 HETATM 97 H UNK 0 5.894 -5.002 -2.088 0.00 0.00 H+0 HETATM 98 H UNK 0 4.171 -3.421 -1.288 0.00 0.00 H+0 HETATM 99 H UNK 0 5.596 0.537 1.899 0.00 0.00 H+0 HETATM 100 H UNK 0 8.848 0.362 1.151 0.00 0.00 H+0 HETATM 101 H UNK 0 7.450 1.050 2.926 0.00 0.00 H+0 HETATM 102 H UNK 0 8.378 2.504 2.431 0.00 0.00 H+0 HETATM 103 H UNK 0 6.654 2.340 2.006 0.00 0.00 H+0 HETATM 104 H UNK 0 8.017 2.735 -0.500 0.00 0.00 H+0 HETATM 105 H UNK 0 9.701 2.838 -2.554 0.00 0.00 H+0 HETATM 106 H UNK 0 11.474 1.418 -2.769 0.00 0.00 H+0 HETATM 107 H UNK 0 9.827 4.531 -0.675 0.00 0.00 H+0 HETATM 108 H UNK 0 11.464 3.934 -0.286 0.00 0.00 H+0 HETATM 109 H UNK 0 13.541 5.400 -0.729 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.336 -0.286 -2.065 0.00 0.00 H+0 HETATM 111 H UNK 0 0.064 -2.641 -3.244 0.00 0.00 H+0 HETATM 112 H UNK 0 1.719 -2.009 -3.327 0.00 0.00 H+0 HETATM 113 H UNK 0 0.444 -1.047 -4.121 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.675 -1.201 1.184 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.972 -2.340 2.843 0.00 0.00 H+0 HETATM 116 H UNK 0 0.561 -3.381 1.658 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.061 -3.861 3.314 0.00 0.00 H+0 HETATM 118 H UNK 0 0.354 -2.083 2.973 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.864 -4.344 2.660 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.443 -4.560 0.972 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.293 -5.068 2.327 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.518 -1.083 -0.645 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.096 -1.636 2.396 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.547 -3.451 1.194 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.910 -2.848 -0.406 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.187 -3.852 2.856 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.280 -5.160 3.139 0.00 0.00 H+0 HETATM 128 H UNK 0 -10.733 -5.746 0.534 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.279 -4.419 -1.013 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.201 -3.167 -1.224 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.082 -1.331 1.231 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.182 -1.286 2.773 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.898 0.204 2.193 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.433 2.440 -0.712 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.714 1.480 -2.744 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.705 -0.144 -2.051 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.014 -0.994 -1.085 0.00 0.00 H+0 HETATM 138 H UNK 0 -10.428 -0.705 -1.154 0.00 0.00 H+0 HETATM 139 H UNK 0 -11.465 1.401 -2.048 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.962 3.174 -2.866 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.515 2.864 -2.781 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.776 2.838 0.968 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.244 3.897 -1.434 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.673 4.687 0.187 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.403 4.118 -2.203 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.489 5.476 -1.028 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.508 3.924 0.634 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.394 5.131 -0.879 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.056 5.816 0.054 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.942 4.309 0.623 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.181 0.733 -0.029 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 85 CONECT 3 2 4 80 CONECT 4 3 5 86 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 37 87 CONECT 8 7 9 88 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 21 89 CONECT 12 11 13 90 91 CONECT 13 12 14 92 93 CONECT 14 13 15 20 CONECT 15 14 16 94 CONECT 16 15 17 95 CONECT 17 16 18 19 CONECT 18 17 96 CONECT 19 17 20 97 CONECT 20 19 14 98 CONECT 21 11 22 99 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 26 100 CONECT 25 24 101 102 103 CONECT 26 24 27 104 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 31 105 CONECT 30 29 106 CONECT 31 29 32 107 108 CONECT 32 31 33 CONECT 33 32 34 35 36 CONECT 34 33 CONECT 35 33 CONECT 36 33 109 CONECT 37 7 38 39 110 CONECT 38 37 111 112 113 CONECT 39 37 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 46 114 CONECT 43 42 44 45 115 CONECT 44 43 116 117 118 CONECT 45 43 119 120 121 CONECT 46 42 47 122 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 58 123 CONECT 50 49 51 124 125 CONECT 51 50 52 57 CONECT 52 51 53 126 CONECT 53 52 54 127 CONECT 54 53 55 56 CONECT 55 54 128 CONECT 56 54 57 129 CONECT 57 56 51 130 CONECT 58 49 59 60 CONECT 59 58 131 132 133 CONECT 60 58 61 62 CONECT 61 60 CONECT 62 60 63 70 134 CONECT 63 62 64 135 136 CONECT 64 63 65 69 CONECT 65 64 66 137 CONECT 66 65 67 138 CONECT 67 66 68 139 CONECT 68 67 69 140 CONECT 69 68 64 141 CONECT 70 62 71 76 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 79 142 CONECT 74 73 75 143 144 CONECT 75 74 76 145 146 CONECT 76 75 77 70 147 CONECT 77 76 78 CONECT 78 77 148 149 150 CONECT 79 73 80 151 CONECT 80 79 81 3 CONECT 81 80 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 2 CONECT 86 4 CONECT 87 7 CONECT 88 8 CONECT 89 11 CONECT 90 12 CONECT 91 12 CONECT 92 13 CONECT 93 13 CONECT 94 15 CONECT 95 16 CONECT 96 18 CONECT 97 19 CONECT 98 20 CONECT 99 21 CONECT 100 24 CONECT 101 25 CONECT 102 25 CONECT 103 25 CONECT 104 26 CONECT 105 29 CONECT 106 30 CONECT 107 31 CONECT 108 31 CONECT 109 36 CONECT 110 37 CONECT 111 38 CONECT 112 38 CONECT 113 38 CONECT 114 42 CONECT 115 43 CONECT 116 44 CONECT 117 44 CONECT 118 44 CONECT 119 45 CONECT 120 45 CONECT 121 45 CONECT 122 46 CONECT 123 49 CONECT 124 50 CONECT 125 50 CONECT 126 52 CONECT 127 53 CONECT 128 55 CONECT 129 56 CONECT 130 57 CONECT 131 59 CONECT 132 59 CONECT 133 59 CONECT 134 62 CONECT 135 63 CONECT 136 63 CONECT 137 65 CONECT 138 66 CONECT 139 67 CONECT 140 68 CONECT 141 69 CONECT 142 73 CONECT 143 74 CONECT 144 74 CONECT 145 75 CONECT 146 75 CONECT 147 76 CONECT 148 78 CONECT 149 78 CONECT 150 78 CONECT 151 79 MASTER 0 0 0 0 0 0 0 0 151 0 310 0 END SMILES for NP0007338 (Lyngbyastatin 6)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])C([H])([H])O[S](=O)(=O)O[H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])\C(=C(\[H])C([H])([H])[H])C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(OC([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0007338 (Lyngbyastatin 6)InChI=1S/C54H70N8O18S/c1-8-37-47(67)58-39-24-25-43(78-7)62(52(39)72)41(27-33-12-10-9-11-13-33)53(73)61(6)40(26-34-16-21-36(64)22-17-34)49(69)59-44(29(2)3)54(74)80-31(5)45(51(71)56-37)60-48(68)38(23-18-32-14-19-35(63)20-15-32)57-46(66)30(4)55-50(70)42(65)28-79-81(75,76)77/h8-17,19-22,29-31,38-45,63-65H,18,23-28H2,1-7H3,(H,55,70)(H,56,71)(H,57,66)(H,58,67)(H,59,69)(H,60,68)(H,75,76,77)/b37-8-/t30-,31+,38-,39-,40-,41-,42+,43+,44-,45-/m0/s1 3D Structure for NP0007338 (Lyngbyastatin 6) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H70N8O18S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1151.2500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1150.45288 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R)-2-{[(1S)-1-{[(1S)-1-{[(11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-(4-hydroxyphenyl)propyl]carbamoyl}ethyl]carbamoyl}-2-hydroxyethoxy]sulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-{[(1S)-1-{[(1S)-1-{[(11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-(4-hydroxyphenyl)propyl]carbamoyl}ethyl]carbamoyl}-2-hydroxyethoxysulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]1CC[C@@H]2NC(=O)\C(NC(=O)[C@@H](NC(=O)[C@H](CCC3=CC=C(O)C=C3)NC(=O)[C@H](C)NC(=O)[C@H](O)COS(O)(=O)=O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC3=CC=C(O)C=C3)N(C)C(=O)[C@H](CC3=CC=CC=C3)N1C2=O)C(C)C)=C\C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H70N8O18S/c1-8-37-47(67)58-39-24-25-43(78-7)62(52(39)72)41(27-33-12-10-9-11-13-33)53(73)61(6)40(26-34-16-21-36(64)22-17-34)49(69)59-44(29(2)3)54(74)80-31(5)45(51(71)56-37)60-48(68)38(23-18-32-14-19-35(63)20-15-32)57-46(66)30(4)55-50(70)42(65)28-79-81(75,76)77/h8-17,19-22,29-31,38-45,63-65H,18,23-28H2,1-7H3,(H,55,70)(H,56,71)(H,57,66)(H,58,67)(H,59,69)(H,60,68)(H,75,76,77)/b37-8-/t30-,31+,38-,39-,40-,41-,42+,43+,44-,45-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MSJHPEKZCVVYTI-VIXCIGPQSA-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 | NPA018235 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00039672 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 25064738 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 23657138 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
