Showing NP-Card for Landomycin U (NP0009674)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:16:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:03:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009674 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Landomycin U | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 1,11-Dihydroxy-8-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dihydrotetraphene-7,12-dione belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone. Landomycin U is found in Streptomyces and Streptomyces cyanogenus. Based on a literature review very few articles have been published on 1,11-dihydroxy-8-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dihydrotetraphene-7,12-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0009674 (Landomycin U)
Mrv1652307012120343D
148157 0 0 0 0 999 V2000
16.4599 4.2016 1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5213 3.2009 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9262 2.3900 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0863 1.4439 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6030 0.6899 -1.8106 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8054 1.3372 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9255 0.4083 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6137 0.3368 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2241 1.1605 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0761 2.0634 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3648 2.1654 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2288 3.0805 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6760 -0.6237 -0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5117 -0.6489 -0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0786 -1.5027 -2.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1553 -2.4015 -2.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8971 -2.4816 -2.0898 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8545 -3.3166 -2.4292 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5311 -4.3258 -1.3283 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0501 -3.5993 -0.0930 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1760 -3.1794 0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1232 -2.4781 -0.4270 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8851 -2.7297 0.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5123 -1.7486 1.0847 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1000 -1.3548 0.8724 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4130 -0.6302 1.9967 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0488 -0.9414 1.8884 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2557 0.1677 1.5810 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4656 -0.1258 0.3079 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7660 -0.8573 0.5820 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6290 0.0321 1.4376 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5986 0.6650 0.6656 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8582 0.2707 1.0995 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6747 1.4824 1.4990 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4783 1.9650 0.3004 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5943 2.2254 -0.7357 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4376 0.8907 -0.1387 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7050 1.0981 0.4014 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6963 1.1426 -0.5588 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6941 0.0701 -0.3079 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0424 0.4941 -0.8484 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8069 1.2196 0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0153 0.5770 0.2481 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.3734 0.4394 1.6996 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.8368 0.1835 1.8319 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.4800 -0.3692 0.5718 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.1804 -1.7156 0.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.1159 0.4740 -0.6327 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.7480 -0.4330 -1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0618 1.3434 -0.3348 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7914 1.2533 -2.1442 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2142 0.4685 -3.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9796 2.5072 -1.8856 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7845 3.7713 -1.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2815 2.4105 -0.6766 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8597 -0.4544 0.3227 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4903 -1.5891 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4793 -0.3946 0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7635 1.0538 2.1723 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5910 2.3142 1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5799 0.4992 2.6195 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 -1.0673 3.3241 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5551 -0.1726 4.3504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4495 -1.1649 3.2663 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1014 -1.3736 4.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7239 -2.2389 2.3977 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9780 -2.1146 -1.8513 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0652 -0.5752 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6910 -2.7482 -2.8004 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5839 -3.2154 -3.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8847 -3.1381 -4.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7785 -2.2343 -3.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0790 -2.1621 -4.0752 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3588 -1.4224 -2.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3357 -0.4582 -1.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4447 -0.4658 -2.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5590 5.1127 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9992 4.4850 2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4302 3.7292 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9320 2.4504 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5913 0.8346 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1932 1.0530 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7792 2.7188 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8465 3.6983 2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1735 -3.9843 -3.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4375 -4.9198 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7553 -4.9912 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5478 -4.3465 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9822 -2.7033 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4957 -1.5458 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1874 -0.8526 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5332 -2.3116 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0315 -0.7434 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5967 0.4544 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9620 1.0160 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1556 -0.8532 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5736 0.7657 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2742 -1.0770 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5168 -1.7825 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1358 -0.6283 2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7891 -0.4233 1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0789 2.2935 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4096 1.1590 2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0521 2.8764 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3942 3.1923 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4310 0.8290 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2003 0.9486 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3898 -0.8408 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7567 -0.2375 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5869 -0.4212 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0217 -0.3654 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7386 -0.2865 2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1737 1.4409 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4234 1.0710 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9657 -0.6084 2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5781 -0.2902 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7642 -2.1146 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.9712 1.1047 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5057 -1.4470 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8810 0.0043 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5544 -0.5262 -2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7873 1.5816 -2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2416 -0.4901 -2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1924 2.5388 -2.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7151 3.6399 -2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2210 4.5744 -2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1547 4.1501 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9852 -0.6040 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9667 -1.2753 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3078 -2.0018 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7232 -2.3666 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3968 1.3335 3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9936 3.2116 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1792 2.3485 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5241 2.5841 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5441 -2.0852 3.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5775 -0.3274 4.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8353 -0.2037 2.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2270 -2.4238 4.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4961 -0.8547 5.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0825 -0.8427 4.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8829 -2.3019 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0769 -0.1048 -1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7379 -0.1646 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3846 -0.3050 -3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9681 -3.9595 -4.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2215 -3.7782 -4.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3212 -2.7935 -4.8243 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
4 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
8 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
41 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
37 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
31 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
26 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
22 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
16 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
12 2 1 0 0 0 0
74 15 1 0 0 0 0
11 6 1 0 0 0 0
69 18 1 0 0 0 0
75 7 1 0 0 0 0
66 24 1 0 0 0 0
61 28 1 0 0 0 0
58 33 1 0 0 0 0
55 39 1 0 0 0 0
50 43 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
3 80 1 0 0 0 0
5 81 1 0 0 0 0
9 82 1 0 0 0 0
10 83 1 0 0 0 0
12 84 1 0 0 0 0
18 85 1 6 0 0 0
19 86 1 0 0 0 0
19 87 1 0 0 0 0
20 88 1 1 0 0 0
21 89 1 0 0 0 0
22 90 1 1 0 0 0
24 91 1 6 0 0 0
25 92 1 0 0 0 0
25 93 1 0 0 0 0
26 94 1 6 0 0 0
28 95 1 6 0 0 0
29 96 1 0 0 0 0
29 97 1 0 0 0 0
30 98 1 0 0 0 0
30 99 1 0 0 0 0
31100 1 1 0 0 0
33101 1 1 0 0 0
34102 1 0 0 0 0
34103 1 0 0 0 0
35104 1 1 0 0 0
36105 1 0 0 0 0
37106 1 6 0 0 0
39107 1 6 0 0 0
40108 1 0 0 0 0
40109 1 0 0 0 0
41110 1 6 0 0 0
43111 1 6 0 0 0
44112 1 0 0 0 0
44113 1 0 0 0 0
45114 1 0 0 0 0
45115 1 0 0 0 0
46116 1 1 0 0 0
47117 1 0 0 0 0
48118 1 6 0 0 0
49119 1 0 0 0 0
49120 1 0 0 0 0
49121 1 0 0 0 0
51122 1 6 0 0 0
52123 1 0 0 0 0
53124 1 6 0 0 0
54125 1 0 0 0 0
54126 1 0 0 0 0
54127 1 0 0 0 0
56128 1 1 0 0 0
57129 1 0 0 0 0
57130 1 0 0 0 0
57131 1 0 0 0 0
59132 1 1 0 0 0
60133 1 0 0 0 0
60134 1 0 0 0 0
60135 1 0 0 0 0
62136 1 1 0 0 0
63137 1 0 0 0 0
64138 1 6 0 0 0
65139 1 0 0 0 0
65140 1 0 0 0 0
65141 1 0 0 0 0
67142 1 6 0 0 0
68143 1 0 0 0 0
68144 1 0 0 0 0
68145 1 0 0 0 0
70146 1 0 0 0 0
71147 1 0 0 0 0
73148 1 0 0 0 0
M END
3D MOL for NP0009674 (Landomycin U)
RDKit 3D
148157 0 0 0 0 0 0 0 0999 V2000
16.4599 4.2016 1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5213 3.2009 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9262 2.3900 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0863 1.4439 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6030 0.6899 -1.8106 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8054 1.3372 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9255 0.4083 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6137 0.3368 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2241 1.1605 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0761 2.0634 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3648 2.1654 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2288 3.0805 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6760 -0.6237 -0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5117 -0.6489 -0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0786 -1.5027 -2.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1553 -2.4015 -2.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8971 -2.4816 -2.0898 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8545 -3.3166 -2.4292 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5311 -4.3258 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0501 -3.5993 -0.0930 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1760 -3.1794 0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1232 -2.4781 -0.4270 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8851 -2.7297 0.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5123 -1.7486 1.0847 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1000 -1.3548 0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4130 -0.6302 1.9967 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0488 -0.9414 1.8884 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2557 0.1677 1.5810 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4656 -0.1258 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7660 -0.8573 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6290 0.0321 1.4376 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5986 0.6650 0.6656 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8582 0.2707 1.0995 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6747 1.4824 1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4783 1.9650 0.3004 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5943 2.2254 -0.7357 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4376 0.8907 -0.1387 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7050 1.0981 0.4014 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6963 1.1426 -0.5588 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6941 0.0701 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0424 0.4941 -0.8484 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8069 1.2196 0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0153 0.5770 0.2481 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.3734 0.4394 1.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8368 0.1835 1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4800 -0.3692 0.5718 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.1804 -1.7156 0.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.1159 0.4740 -0.6327 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.7480 -0.4330 -1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0618 1.3434 -0.3348 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7914 1.2533 -2.1442 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2142 0.4685 -3.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9796 2.5072 -1.8856 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.8597 -0.4544 0.3227 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.5799 0.4992 2.6195 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 -1.0673 3.3241 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5551 -0.1726 4.3504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4495 -1.1649 3.2663 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1014 -1.3736 4.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7239 -2.2389 2.3977 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.0652 -0.5752 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6910 -2.7482 -2.8004 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5839 -3.2154 -3.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8847 -3.1381 -4.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.3588 -1.4224 -2.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3357 -0.4582 -1.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4447 -0.4658 -2.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5590 5.1127 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9992 4.4850 2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4302 3.7292 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9320 2.4504 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5913 0.8346 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1932 1.0530 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7792 2.7188 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8465 3.6983 2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1735 -3.9843 -3.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1874 -0.8526 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5332 -2.3116 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0315 -0.7434 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5967 0.4544 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9620 1.0160 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1556 -0.8532 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.1737 1.4409 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4234 1.0710 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5441 -2.0852 3.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5775 -0.3274 4.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8353 -0.2037 2.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2270 -2.4238 4.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4961 -0.8547 5.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.2215 -3.7782 -4.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3212 -2.7935 -4.8243 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
4 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
8 13 1 0
13 14 2 0
13 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
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43 44 1 0
44 45 1 0
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22 67 1 0
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12 2 1 0
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58 33 1 0
55 39 1 0
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1 77 1 0
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31100 1 1
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40108 1 0
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65140 1 0
65141 1 0
67142 1 6
68143 1 0
68144 1 0
68145 1 0
70146 1 0
71147 1 0
73148 1 0
M END
3D SDF for NP0009674 (Landomycin U)
Mrv1652307012120343D
148157 0 0 0 0 999 V2000
16.4599 4.2016 1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5213 3.2009 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9262 2.3900 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0863 1.4439 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6030 0.6899 -1.8106 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8054 1.3372 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9255 0.4083 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6137 0.3368 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2241 1.1605 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0761 2.0634 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3648 2.1654 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2288 3.0805 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6760 -0.6237 -0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5117 -0.6489 -0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0786 -1.5027 -2.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1553 -2.4015 -2.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8971 -2.4816 -2.0898 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8545 -3.3166 -2.4292 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5311 -4.3258 -1.3283 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0501 -3.5993 -0.0930 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1760 -3.1794 0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1232 -2.4781 -0.4270 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8851 -2.7297 0.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5123 -1.7486 1.0847 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1000 -1.3548 0.8724 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4130 -0.6302 1.9967 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.2557 0.1677 1.5810 C 0 0 1 0 0 0 0 0 0 0 0 0
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-14.3734 0.4394 1.6996 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.8368 0.1835 1.8319 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.4800 -0.3692 0.5718 C 0 0 2 0 0 0 0 0 0 0 0 0
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-15.7480 -0.4330 -1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.7914 1.2533 -2.1442 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2142 0.4685 -3.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5799 0.4992 2.6195 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 -1.0673 3.3241 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5551 -0.1726 4.3504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4495 -1.1649 3.2663 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1014 -1.3736 4.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7239 -2.2389 2.3977 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9780 -2.1146 -1.8513 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0652 -0.5752 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6910 -2.7482 -2.8004 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5839 -3.2154 -3.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8847 -3.1381 -4.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7785 -2.2343 -3.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0790 -2.1621 -4.0752 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3588 -1.4224 -2.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3357 -0.4582 -1.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4447 -0.4658 -2.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5590 5.1127 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9992 4.4850 2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4302 3.7292 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9320 2.4504 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5913 0.8346 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1932 1.0530 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7792 2.7188 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7553 -4.9912 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5478 -4.3465 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9822 -2.7033 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4957 -1.5458 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1874 -0.8526 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5332 -2.3116 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0315 -0.7434 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5967 0.4544 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9620 1.0160 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1556 -0.8532 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5736 0.7657 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5168 -1.7825 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1358 -0.6283 2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7891 -0.4233 1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0789 2.2935 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4096 1.1590 2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3942 3.1923 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.3212 -2.7935 -4.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
41 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
37 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
31 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
26 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
22 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
16 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
12 2 1 0 0 0 0
74 15 1 0 0 0 0
11 6 1 0 0 0 0
69 18 1 0 0 0 0
75 7 1 0 0 0 0
66 24 1 0 0 0 0
61 28 1 0 0 0 0
58 33 1 0 0 0 0
55 39 1 0 0 0 0
50 43 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
3 80 1 0 0 0 0
5 81 1 0 0 0 0
9 82 1 0 0 0 0
10 83 1 0 0 0 0
12 84 1 0 0 0 0
18 85 1 6 0 0 0
19 86 1 0 0 0 0
19 87 1 0 0 0 0
20 88 1 1 0 0 0
21 89 1 0 0 0 0
22 90 1 1 0 0 0
24 91 1 6 0 0 0
25 92 1 0 0 0 0
25 93 1 0 0 0 0
26 94 1 6 0 0 0
28 95 1 6 0 0 0
29 96 1 0 0 0 0
29 97 1 0 0 0 0
30 98 1 0 0 0 0
30 99 1 0 0 0 0
31100 1 1 0 0 0
33101 1 1 0 0 0
34102 1 0 0 0 0
34103 1 0 0 0 0
35104 1 1 0 0 0
36105 1 0 0 0 0
37106 1 6 0 0 0
39107 1 6 0 0 0
40108 1 0 0 0 0
40109 1 0 0 0 0
41110 1 6 0 0 0
43111 1 6 0 0 0
44112 1 0 0 0 0
44113 1 0 0 0 0
45114 1 0 0 0 0
45115 1 0 0 0 0
46116 1 1 0 0 0
47117 1 0 0 0 0
48118 1 6 0 0 0
49119 1 0 0 0 0
49120 1 0 0 0 0
49121 1 0 0 0 0
51122 1 6 0 0 0
52123 1 0 0 0 0
53124 1 6 0 0 0
54125 1 0 0 0 0
54126 1 0 0 0 0
54127 1 0 0 0 0
56128 1 1 0 0 0
57129 1 0 0 0 0
57130 1 0 0 0 0
57131 1 0 0 0 0
59132 1 1 0 0 0
60133 1 0 0 0 0
60134 1 0 0 0 0
60135 1 0 0 0 0
62136 1 1 0 0 0
63137 1 0 0 0 0
64138 1 6 0 0 0
65139 1 0 0 0 0
65140 1 0 0 0 0
65141 1 0 0 0 0
67142 1 6 0 0 0
68143 1 0 0 0 0
68144 1 0 0 0 0
68145 1 0 0 0 0
70146 1 0 0 0 0
71147 1 0 0 0 0
73148 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009674
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(=O)C3=C(C([H])=C([H])C4=C([H])C(=C([H])C(O[H])=C34)C([H])([H])[H])C(=O)C2=C(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C7([H])[H])C6([H])[H])[C@]([H])(O[H])C5([H])[H])C([H])([H])C4([H])[H])C3([H])[H])[C@]([H])(O[H])C2([H])[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H72O21/c1-22-16-29-8-9-30-47(46(29)33(58)17-22)53(64)48-32(57)10-12-37(49(48)52(30)63)72-43-19-35(60)55(28(7)70-43)76-45-21-39(51(62)26(5)68-45)74-41-15-13-36(24(3)66-41)71-42-18-34(59)54(27(6)69-42)75-44-20-38(50(61)25(4)67-44)73-40-14-11-31(56)23(2)65-40/h8-10,12,16-17,23-28,31,34-36,38-45,50-51,54-62H,11,13-15,18-21H2,1-7H3/t23-,24-,25+,26+,27+,28+,31-,34+,35+,36-,38+,39+,40-,41-,42-,43-,44-,45-,50+,51+,54+,55+/m0/s1
> <INCHI_KEY>
YRKOZTVIWRDMRF-NPDOFNKVSA-N
> <FORMULA>
C55H72O21
> <MOLECULAR_WEIGHT>
1069.16
> <EXACT_MASS>
1068.456609338
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
148
> <JCHEM_AVERAGE_POLARIZABILITY>
116.00061465198633
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,11-dihydroxy-8-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dihydrotetraphene-7,12-dione
> <ALOGPS_LOGP>
2.54
> <JCHEM_LOGP>
6.141255641999999
> <ALOGPS_LOGS>
-4.09
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.040133478676124
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.40963793895147
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1508467822767194
> <JCHEM_POLAR_SURFACE_AREA>
286.50999999999993
> <JCHEM_REFRACTIVITY>
262.88180000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.70e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,11-dihydroxy-8-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-methyltetraphene-7,12-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009674 (Landomycin U)
RDKit 3D
148157 0 0 0 0 0 0 0 0999 V2000
16.4599 4.2016 1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5213 3.2009 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9262 2.3900 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0863 1.4439 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6030 0.6899 -1.8106 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8054 1.3372 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9255 0.4083 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6137 0.3368 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2241 1.1605 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0761 2.0634 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3648 2.1654 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2288 3.0805 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6760 -0.6237 -0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5117 -0.6489 -0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0786 -1.5027 -2.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1553 -2.4015 -2.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8971 -2.4816 -2.0898 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8545 -3.3166 -2.4292 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5311 -4.3258 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0501 -3.5993 -0.0930 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1760 -3.1794 0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1232 -2.4781 -0.4270 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8851 -2.7297 0.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5123 -1.7486 1.0847 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1000 -1.3548 0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4130 -0.6302 1.9967 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0488 -0.9414 1.8884 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2557 0.1677 1.5810 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4656 -0.1258 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7660 -0.8573 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6290 0.0321 1.4376 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5986 0.6650 0.6656 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8582 0.2707 1.0995 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6747 1.4824 1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4783 1.9650 0.3004 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5943 2.2254 -0.7357 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4376 0.8907 -0.1387 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7050 1.0981 0.4014 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6963 1.1426 -0.5588 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6941 0.0701 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0424 0.4941 -0.8484 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8069 1.2196 0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0153 0.5770 0.2481 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.3734 0.4394 1.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8368 0.1835 1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4800 -0.3692 0.5718 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.1804 -1.7156 0.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.1159 0.4740 -0.6327 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.7480 -0.4330 -1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0618 1.3434 -0.3348 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7914 1.2533 -2.1442 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2142 0.4685 -3.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9796 2.5072 -1.8856 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7845 3.7713 -1.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2815 2.4105 -0.6766 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8597 -0.4544 0.3227 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4903 -1.5891 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4793 -0.3946 0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7635 1.0538 2.1723 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5910 2.3142 1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5799 0.4992 2.6195 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 -1.0673 3.3241 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5551 -0.1726 4.3504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4495 -1.1649 3.2663 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1014 -1.3736 4.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7239 -2.2389 2.3977 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9780 -2.1146 -1.8513 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0652 -0.5752 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6910 -2.7482 -2.8004 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5839 -3.2154 -3.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8847 -3.1381 -4.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7785 -2.2343 -3.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0790 -2.1621 -4.0752 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3588 -1.4224 -2.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3357 -0.4582 -1.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4447 -0.4658 -2.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5590 5.1127 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9992 4.4850 2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4302 3.7292 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9320 2.4504 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5913 0.8346 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1932 1.0530 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7792 2.7188 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8465 3.6983 2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1735 -3.9843 -3.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4375 -4.9198 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7553 -4.9912 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5478 -4.3465 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9822 -2.7033 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4957 -1.5458 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1874 -0.8526 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5332 -2.3116 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0315 -0.7434 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5967 0.4544 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9620 1.0160 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1556 -0.8532 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5736 0.7657 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2742 -1.0770 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5168 -1.7825 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1358 -0.6283 2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7891 -0.4233 1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0789 2.2935 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4096 1.1590 2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0521 2.8764 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3942 3.1923 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4310 0.8290 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2003 0.9486 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3898 -0.8408 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7567 -0.2375 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5869 -0.4212 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0217 -0.3654 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7386 -0.2865 2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1737 1.4409 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4234 1.0710 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9657 -0.6084 2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5781 -0.2902 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7642 -2.1146 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.9712 1.1047 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5057 -1.4470 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8810 0.0043 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5544 -0.5262 -2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7873 1.5816 -2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2416 -0.4901 -2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1924 2.5388 -2.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7151 3.6399 -2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2210 4.5744 -2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1547 4.1501 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9852 -0.6040 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9667 -1.2753 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3078 -2.0018 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7232 -2.3666 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3968 1.3335 3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9936 3.2116 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1792 2.3485 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5241 2.5841 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5441 -2.0852 3.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5775 -0.3274 4.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8353 -0.2037 2.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2270 -2.4238 4.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4961 -0.8547 5.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0825 -0.8427 4.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8829 -2.3019 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0769 -0.1048 -1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7379 -0.1646 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3846 -0.3050 -3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9681 -3.9595 -4.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2215 -3.7782 -4.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3212 -2.7935 -4.8243 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
4 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
8 13 1 0
13 14 2 0
13 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
48 50 1 0
41 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
53 55 1 0
37 56 1 0
56 57 1 0
56 58 1 0
31 59 1 0
59 60 1 0
59 61 1 0
26 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
64 66 1 0
22 67 1 0
67 68 1 0
67 69 1 0
16 70 1 0
70 71 2 0
71 72 1 0
72 73 1 0
72 74 2 0
74 75 1 0
75 76 2 0
12 2 1 0
74 15 1 0
11 6 1 0
69 18 1 0
75 7 1 0
66 24 1 0
61 28 1 0
58 33 1 0
55 39 1 0
50 43 1 0
1 77 1 0
1 78 1 0
1 79 1 0
3 80 1 0
5 81 1 0
9 82 1 0
10 83 1 0
12 84 1 0
18 85 1 6
19 86 1 0
19 87 1 0
20 88 1 1
21 89 1 0
22 90 1 1
24 91 1 6
25 92 1 0
25 93 1 0
26 94 1 6
28 95 1 6
29 96 1 0
29 97 1 0
30 98 1 0
30 99 1 0
31100 1 1
33101 1 1
34102 1 0
34103 1 0
35104 1 1
36105 1 0
37106 1 6
39107 1 6
40108 1 0
40109 1 0
41110 1 6
43111 1 6
44112 1 0
44113 1 0
45114 1 0
45115 1 0
46116 1 1
47117 1 0
48118 1 6
49119 1 0
49120 1 0
49121 1 0
51122 1 6
52123 1 0
53124 1 6
54125 1 0
54126 1 0
54127 1 0
56128 1 1
57129 1 0
57130 1 0
57131 1 0
59132 1 1
60133 1 0
60134 1 0
60135 1 0
62136 1 1
63137 1 0
64138 1 6
65139 1 0
65140 1 0
65141 1 0
67142 1 6
68143 1 0
68144 1 0
68145 1 0
70146 1 0
71147 1 0
73148 1 0
M END
PDB for NP0009674 (Landomycin U)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 16.460 4.202 1.455 0.00 0.00 C+0 HETATM 2 C UNK 0 15.521 3.201 0.830 0.00 0.00 C+0 HETATM 3 C UNK 0 15.926 2.390 -0.189 0.00 0.00 C+0 HETATM 4 C UNK 0 15.086 1.444 -0.802 0.00 0.00 C+0 HETATM 5 O UNK 0 15.603 0.690 -1.811 0.00 0.00 O+0 HETATM 6 C UNK 0 13.805 1.337 -0.351 0.00 0.00 C+0 HETATM 7 C UNK 0 12.925 0.408 -0.923 0.00 0.00 C+0 HETATM 8 C UNK 0 11.614 0.337 -0.414 0.00 0.00 C+0 HETATM 9 C UNK 0 11.224 1.161 0.611 0.00 0.00 C+0 HETATM 10 C UNK 0 12.076 2.063 1.168 0.00 0.00 C+0 HETATM 11 C UNK 0 13.365 2.165 0.703 0.00 0.00 C+0 HETATM 12 C UNK 0 14.229 3.080 1.273 0.00 0.00 C+0 HETATM 13 C UNK 0 10.676 -0.624 -0.988 0.00 0.00 C+0 HETATM 14 O UNK 0 9.512 -0.649 -0.500 0.00 0.00 O+0 HETATM 15 C UNK 0 11.079 -1.503 -2.071 0.00 0.00 C+0 HETATM 16 C UNK 0 10.155 -2.401 -2.574 0.00 0.00 C+0 HETATM 17 O UNK 0 8.897 -2.482 -2.090 0.00 0.00 O+0 HETATM 18 C UNK 0 7.854 -3.317 -2.429 0.00 0.00 C+0 HETATM 19 C UNK 0 7.531 -4.326 -1.328 0.00 0.00 C+0 HETATM 20 C UNK 0 7.050 -3.599 -0.093 0.00 0.00 C+0 HETATM 21 O UNK 0 8.176 -3.179 0.609 0.00 0.00 O+0 HETATM 22 C UNK 0 6.123 -2.478 -0.427 0.00 0.00 C+0 HETATM 23 O UNK 0 4.885 -2.730 0.207 0.00 0.00 O+0 HETATM 24 C UNK 0 4.512 -1.749 1.085 0.00 0.00 C+0 HETATM 25 C UNK 0 3.100 -1.355 0.872 0.00 0.00 C+0 HETATM 26 C UNK 0 2.413 -0.630 1.997 0.00 0.00 C+0 HETATM 27 O UNK 0 1.049 -0.941 1.888 0.00 0.00 O+0 HETATM 28 C UNK 0 0.256 0.168 1.581 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.466 -0.126 0.308 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.766 -0.857 0.582 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.629 0.032 1.438 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.599 0.665 0.666 0.00 0.00 O+0 HETATM 33 C UNK 0 -4.858 0.271 1.099 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.675 1.482 1.499 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.478 1.965 0.300 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.594 2.225 -0.736 0.00 0.00 O+0 HETATM 37 C UNK 0 -7.438 0.891 -0.139 0.00 0.00 C+0 HETATM 38 O UNK 0 -8.705 1.098 0.401 0.00 0.00 O+0 HETATM 39 C UNK 0 -9.696 1.143 -0.559 0.00 0.00 C+0 HETATM 40 C UNK 0 -10.694 0.070 -0.308 0.00 0.00 C+0 HETATM 41 C UNK 0 -12.042 0.494 -0.848 0.00 0.00 C+0 HETATM 42 O UNK 0 -12.807 1.220 0.026 0.00 0.00 O+0 HETATM 43 C UNK 0 -14.015 0.577 0.248 0.00 0.00 C+0 HETATM 44 C UNK 0 -14.373 0.439 1.700 0.00 0.00 C+0 HETATM 45 C UNK 0 -15.837 0.184 1.832 0.00 0.00 C+0 HETATM 46 C UNK 0 -16.480 -0.369 0.572 0.00 0.00 C+0 HETATM 47 O UNK 0 -16.180 -1.716 0.390 0.00 0.00 O+0 HETATM 48 C UNK 0 -16.116 0.474 -0.633 0.00 0.00 C+0 HETATM 49 C UNK 0 -15.748 -0.433 -1.768 0.00 0.00 C+0 HETATM 50 O UNK 0 -15.062 1.343 -0.335 0.00 0.00 O+0 HETATM 51 C UNK 0 -11.791 1.253 -2.144 0.00 0.00 C+0 HETATM 52 O UNK 0 -11.214 0.469 -3.121 0.00 0.00 O+0 HETATM 53 C UNK 0 -10.980 2.507 -1.886 0.00 0.00 C+0 HETATM 54 C UNK 0 -11.784 3.771 -1.972 0.00 0.00 C+0 HETATM 55 O UNK 0 -10.281 2.410 -0.677 0.00 0.00 O+0 HETATM 56 C UNK 0 -6.860 -0.454 0.323 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.490 -1.589 -0.443 0.00 0.00 C+0 HETATM 58 O UNK 0 -5.479 -0.395 0.030 0.00 0.00 O+0 HETATM 59 C UNK 0 -1.764 1.054 2.172 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.591 2.314 1.386 0.00 0.00 C+0 HETATM 61 O UNK 0 -0.580 0.499 2.619 0.00 0.00 O+0 HETATM 62 C UNK 0 2.951 -1.067 3.324 0.00 0.00 C+0 HETATM 63 O UNK 0 2.555 -0.173 4.350 0.00 0.00 O+0 HETATM 64 C UNK 0 4.449 -1.165 3.266 0.00 0.00 C+0 HETATM 65 C UNK 0 5.101 -1.374 4.587 0.00 0.00 C+0 HETATM 66 O UNK 0 4.724 -2.239 2.398 0.00 0.00 O+0 HETATM 67 C UNK 0 5.978 -2.115 -1.851 0.00 0.00 C+0 HETATM 68 C UNK 0 6.065 -0.575 -2.019 0.00 0.00 C+0 HETATM 69 O UNK 0 6.691 -2.748 -2.800 0.00 0.00 O+0 HETATM 70 C UNK 0 10.584 -3.215 -3.594 0.00 0.00 C+0 HETATM 71 C UNK 0 11.885 -3.138 -4.094 0.00 0.00 C+0 HETATM 72 C UNK 0 12.778 -2.234 -3.571 0.00 0.00 C+0 HETATM 73 O UNK 0 14.079 -2.162 -4.075 0.00 0.00 O+0 HETATM 74 C UNK 0 12.359 -1.422 -2.557 0.00 0.00 C+0 HETATM 75 C UNK 0 13.336 -0.458 -1.997 0.00 0.00 C+0 HETATM 76 O UNK 0 14.445 -0.466 -2.498 0.00 0.00 O+0 HETATM 77 H UNK 0 16.559 5.113 0.852 0.00 0.00 H+0 HETATM 78 H UNK 0 15.999 4.485 2.425 0.00 0.00 H+0 HETATM 79 H UNK 0 17.430 3.729 1.703 0.00 0.00 H+0 HETATM 80 H UNK 0 16.932 2.450 -0.565 0.00 0.00 H+0 HETATM 81 H UNK 0 16.591 0.835 -2.094 0.00 0.00 H+0 HETATM 82 H UNK 0 10.193 1.053 0.957 0.00 0.00 H+0 HETATM 83 H UNK 0 11.779 2.719 1.977 0.00 0.00 H+0 HETATM 84 H UNK 0 13.847 3.698 2.083 0.00 0.00 H+0 HETATM 85 H UNK 0 8.174 -3.984 -3.294 0.00 0.00 H+0 HETATM 86 H UNK 0 8.438 -4.920 -1.163 0.00 0.00 H+0 HETATM 87 H UNK 0 6.755 -4.991 -1.748 0.00 0.00 H+0 HETATM 88 H UNK 0 6.548 -4.346 0.551 0.00 0.00 H+0 HETATM 89 H UNK 0 7.982 -2.703 1.440 0.00 0.00 H+0 HETATM 90 H UNK 0 6.496 -1.546 0.092 0.00 0.00 H+0 HETATM 91 H UNK 0 5.187 -0.853 1.048 0.00 0.00 H+0 HETATM 92 H UNK 0 2.533 -2.312 0.631 0.00 0.00 H+0 HETATM 93 H UNK 0 3.031 -0.743 -0.063 0.00 0.00 H+0 HETATM 94 H UNK 0 2.597 0.454 1.853 0.00 0.00 H+0 HETATM 95 H UNK 0 0.962 1.016 1.462 0.00 0.00 H+0 HETATM 96 H UNK 0 0.156 -0.853 -0.279 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.574 0.766 -0.302 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.274 -1.077 -0.361 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.517 -1.783 1.136 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.136 -0.628 2.193 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.789 -0.423 1.953 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.079 2.293 1.928 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.410 1.159 2.270 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.052 2.876 0.588 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.394 3.192 -0.782 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.431 0.829 -1.242 0.00 0.00 H+0 HETATM 107 H UNK 0 -9.200 0.949 -1.548 0.00 0.00 H+0 HETATM 108 H UNK 0 -10.390 -0.841 -0.865 0.00 0.00 H+0 HETATM 109 H UNK 0 -10.757 -0.238 0.759 0.00 0.00 H+0 HETATM 110 H UNK 0 -12.587 -0.421 -1.145 0.00 0.00 H+0 HETATM 111 H UNK 0 -14.022 -0.365 -0.321 0.00 0.00 H+0 HETATM 112 H UNK 0 -13.739 -0.287 2.255 0.00 0.00 H+0 HETATM 113 H UNK 0 -14.174 1.441 2.164 0.00 0.00 H+0 HETATM 114 H UNK 0 -16.423 1.071 2.198 0.00 0.00 H+0 HETATM 115 H UNK 0 -15.966 -0.608 2.618 0.00 0.00 H+0 HETATM 116 H UNK 0 -17.578 -0.290 0.708 0.00 0.00 H+0 HETATM 117 H UNK 0 -15.764 -2.115 1.198 0.00 0.00 H+0 HETATM 118 H UNK 0 -16.971 1.105 -0.933 0.00 0.00 H+0 HETATM 119 H UNK 0 -15.506 -1.447 -1.399 0.00 0.00 H+0 HETATM 120 H UNK 0 -14.881 0.004 -2.337 0.00 0.00 H+0 HETATM 121 H UNK 0 -16.554 -0.526 -2.528 0.00 0.00 H+0 HETATM 122 H UNK 0 -12.787 1.582 -2.513 0.00 0.00 H+0 HETATM 123 H UNK 0 -11.242 -0.490 -2.872 0.00 0.00 H+0 HETATM 124 H UNK 0 -10.192 2.539 -2.682 0.00 0.00 H+0 HETATM 125 H UNK 0 -12.715 3.640 -2.599 0.00 0.00 H+0 HETATM 126 H UNK 0 -11.221 4.574 -2.535 0.00 0.00 H+0 HETATM 127 H UNK 0 -12.155 4.150 -1.002 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.985 -0.604 1.398 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.967 -1.275 -1.393 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.308 -2.002 0.196 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.723 -2.367 -0.607 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.397 1.333 3.075 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.994 3.212 1.960 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.179 2.349 0.439 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.524 2.584 1.199 0.00 0.00 H+0 HETATM 136 H UNK 0 2.544 -2.085 3.597 0.00 0.00 H+0 HETATM 137 H UNK 0 1.577 -0.327 4.446 0.00 0.00 H+0 HETATM 138 H UNK 0 4.835 -0.204 2.827 0.00 0.00 H+0 HETATM 139 H UNK 0 5.227 -2.424 4.889 0.00 0.00 H+0 HETATM 140 H UNK 0 4.496 -0.855 5.377 0.00 0.00 H+0 HETATM 141 H UNK 0 6.082 -0.843 4.575 0.00 0.00 H+0 HETATM 142 H UNK 0 4.883 -2.302 -2.114 0.00 0.00 H+0 HETATM 143 H UNK 0 5.077 -0.105 -1.853 0.00 0.00 H+0 HETATM 144 H UNK 0 6.738 -0.165 -1.224 0.00 0.00 H+0 HETATM 145 H UNK 0 6.385 -0.305 -3.044 0.00 0.00 H+0 HETATM 146 H UNK 0 9.968 -3.959 -4.073 0.00 0.00 H+0 HETATM 147 H UNK 0 12.222 -3.778 -4.896 0.00 0.00 H+0 HETATM 148 H UNK 0 14.321 -2.793 -4.824 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 1 3 12 CONECT 3 2 4 80 CONECT 4 3 5 6 CONECT 5 4 81 CONECT 6 4 7 11 CONECT 7 6 8 75 CONECT 8 7 9 13 CONECT 9 8 10 82 CONECT 10 9 11 83 CONECT 11 10 12 6 CONECT 12 11 2 84 CONECT 13 8 14 15 CONECT 14 13 CONECT 15 13 16 74 CONECT 16 15 17 70 CONECT 17 16 18 CONECT 18 17 19 69 85 CONECT 19 18 20 86 87 CONECT 20 19 21 22 88 CONECT 21 20 89 CONECT 22 20 23 67 90 CONECT 23 22 24 CONECT 24 23 25 66 91 CONECT 25 24 26 92 93 CONECT 26 25 27 62 94 CONECT 27 26 28 CONECT 28 27 29 61 95 CONECT 29 28 30 96 97 CONECT 30 29 31 98 99 CONECT 31 30 32 59 100 CONECT 32 31 33 CONECT 33 32 34 58 101 CONECT 34 33 35 102 103 CONECT 35 34 36 37 104 CONECT 36 35 105 CONECT 37 35 38 56 106 CONECT 38 37 39 CONECT 39 38 40 55 107 CONECT 40 39 41 108 109 CONECT 41 40 42 51 110 CONECT 42 41 43 CONECT 43 42 44 50 111 CONECT 44 43 45 112 113 CONECT 45 44 46 114 115 CONECT 46 45 47 48 116 CONECT 47 46 117 CONECT 48 46 49 50 118 CONECT 49 48 119 120 121 CONECT 50 48 43 CONECT 51 41 52 53 122 CONECT 52 51 123 CONECT 53 51 54 55 124 CONECT 54 53 125 126 127 CONECT 55 53 39 CONECT 56 37 57 58 128 CONECT 57 56 129 130 131 CONECT 58 56 33 CONECT 59 31 60 61 132 CONECT 60 59 133 134 135 CONECT 61 59 28 CONECT 62 26 63 64 136 CONECT 63 62 137 CONECT 64 62 65 66 138 CONECT 65 64 139 140 141 CONECT 66 64 24 CONECT 67 22 68 69 142 CONECT 68 67 143 144 145 CONECT 69 67 18 CONECT 70 16 71 146 CONECT 71 70 72 147 CONECT 72 71 73 74 CONECT 73 72 148 CONECT 74 72 75 15 CONECT 75 74 76 7 CONECT 76 75 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 3 CONECT 81 5 CONECT 82 9 CONECT 83 10 CONECT 84 12 CONECT 85 18 CONECT 86 19 CONECT 87 19 CONECT 88 20 CONECT 89 21 CONECT 90 22 CONECT 91 24 CONECT 92 25 CONECT 93 25 CONECT 94 26 CONECT 95 28 CONECT 96 29 CONECT 97 29 CONECT 98 30 CONECT 99 30 CONECT 100 31 CONECT 101 33 CONECT 102 34 CONECT 103 34 CONECT 104 35 CONECT 105 36 CONECT 106 37 CONECT 107 39 CONECT 108 40 CONECT 109 40 CONECT 110 41 CONECT 111 43 CONECT 112 44 CONECT 113 44 CONECT 114 45 CONECT 115 45 CONECT 116 46 CONECT 117 47 CONECT 118 48 CONECT 119 49 CONECT 120 49 CONECT 121 49 CONECT 122 51 CONECT 123 52 CONECT 124 53 CONECT 125 54 CONECT 126 54 CONECT 127 54 CONECT 128 56 CONECT 129 57 CONECT 130 57 CONECT 131 57 CONECT 132 59 CONECT 133 60 CONECT 134 60 CONECT 135 60 CONECT 136 62 CONECT 137 63 CONECT 138 64 CONECT 139 65 CONECT 140 65 CONECT 141 65 CONECT 142 67 CONECT 143 68 CONECT 144 68 CONECT 145 68 CONECT 146 70 CONECT 147 71 CONECT 148 73 MASTER 0 0 0 0 0 0 0 0 148 0 314 0 END SMILES for NP0009674 (Landomycin U)[H]OC1=C2C(=O)C3=C(C([H])=C([H])C4=C([H])C(=C([H])C(O[H])=C34)C([H])([H])[H])C(=O)C2=C(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C7([H])[H])C6([H])[H])[C@]([H])(O[H])C5([H])[H])C([H])([H])C4([H])[H])C3([H])[H])[C@]([H])(O[H])C2([H])[H])C([H])=C1[H] INCHI for NP0009674 (Landomycin U)InChI=1S/C55H72O21/c1-22-16-29-8-9-30-47(46(29)33(58)17-22)53(64)48-32(57)10-12-37(49(48)52(30)63)72-43-19-35(60)55(28(7)70-43)76-45-21-39(51(62)26(5)68-45)74-41-15-13-36(24(3)66-41)71-42-18-34(59)54(27(6)69-42)75-44-20-38(50(61)25(4)67-44)73-40-14-11-31(56)23(2)65-40/h8-10,12,16-17,23-28,31,34-36,38-45,50-51,54-62H,11,13-15,18-21H2,1-7H3/t23-,24-,25+,26+,27+,28+,31-,34+,35+,36-,38+,39+,40-,41-,42-,43-,44-,45-,50+,51+,54+,55+/m0/s1 3D Structure for NP0009674 (Landomycin U) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H72O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1069.1600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1068.45661 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 1,11-dihydroxy-8-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dihydrotetraphene-7,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 1,11-dihydroxy-8-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-methyltetraphene-7,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@H](C[C@H]2O)O[C@H]2CC[C@H](O[C@@H]3C[C@H](O[C@@H]4[C@@H](C)O[C@H](C[C@H]4O)OC4=C5C(=O)C6=C(C(=O)C5=C(O)C=C4)C4=C(O)C=C(C)C=C4C=C6)O[C@H](C)[C@H]3O)O[C@H]2C)O[C@H](C)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H72O21/c1-22-16-29-8-9-30-47(46(29)33(58)17-22)53(64)48-32(57)10-12-37(49(48)52(30)63)72-43-19-35(60)55(28(7)70-43)76-45-21-39(51(62)26(5)68-45)74-41-15-13-36(24(3)66-41)71-42-18-34(59)54(27(6)69-42)75-44-20-38(50(61)25(4)67-44)73-40-14-11-31(56)23(2)65-40/h8-10,12,16-17,23-28,31,34-36,38-45,50-51,54-62H,11,13-15,18-21H2,1-7H3/t23-,24-,25+,26+,27+,28+,31-,34+,35+,36-,38+,39+,40-,41-,42-,43-,44-,45-,50+,51+,54+,55+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YRKOZTVIWRDMRF-NPDOFNKVSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Angucyclines | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Angucyclines | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA001007 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 26389289 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
