Showing NP-Card for Landomycin S (NP0009672)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:16:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:03:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009672 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Landomycin S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Landomycin S is found in Streptomyces and Streptomyces cyanogenus. Based on a literature review very few articles have been published on Landomycin S. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0009672 (Landomycin S)
Mrv1652307012120343D
150159 0 0 0 0 999 V2000
19.1314 -2.0696 -1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7365 -1.5040 -1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4694 -0.3703 -2.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1844 0.1907 -2.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0307 1.3204 -3.0425 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1674 -0.4322 -1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3968 -1.5951 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6892 -2.0994 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3835 -2.3510 -0.1626 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0321 -1.8007 -0.2165 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4876 -1.5850 1.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8564 -0.5942 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7964 0.0795 -1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4841 1.2622 -2.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2795 1.9293 -3.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0816 1.7551 -2.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7505 2.8866 -3.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4496 3.3346 -3.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4503 2.6573 -2.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7580 1.5283 -1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8161 0.8200 -1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4435 1.0268 -1.0614 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6000 -0.1394 -1.4495 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7789 -0.6854 -0.3476 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6092 -1.3452 0.5996 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0153 0.3720 0.3765 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6789 0.3172 -0.0453 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8497 -0.0183 1.0412 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8874 1.1084 1.2584 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7909 0.6940 2.1924 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4390 0.4792 1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3860 1.3097 2.1530 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0092 2.2565 1.1818 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2182 1.6623 0.5521 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2937 0.1474 0.6440 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5931 -0.2151 0.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6883 -1.0171 -0.8123 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4415 -2.2796 -0.5091 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9181 -2.1726 -0.8513 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6806 -3.1224 -0.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3540 -0.7761 -0.4109 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7264 -0.6446 -0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2696 -0.4265 0.7875 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0562 0.8504 0.9004 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5415 0.5077 1.1051 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9620 -0.1759 -0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9954 0.5148 -0.6282 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.5420 0.8387 -2.0333 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.5893 1.5910 -2.8178 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.9330 1.2826 -2.1702 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.2196 2.1517 -1.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.9597 -0.1556 -1.6806 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.3563 -0.4830 -1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0877 -0.3583 -0.6284 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6285 -0.3336 2.3664 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6491 0.4784 3.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4564 -1.2793 2.4732 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8711 -2.5975 3.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0526 -1.5380 1.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6061 0.1930 -1.3014 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4692 1.5389 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4171 -0.3283 -1.7900 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0561 -0.3176 2.0650 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4106 -0.6250 2.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3567 0.5972 2.8100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 -0.5677 2.9210 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1969 -0.2962 3.8151 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 -1.6704 1.9714 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2775 -2.3553 1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1275 -1.1788 0.7909 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6494 1.7086 0.1874 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1562 2.7549 1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0460 1.6193 0.1432 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0885 1.0968 -1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4697 -0.0936 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5472 -0.6874 -0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5843 -2.2042 -2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7617 -1.3881 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0666 -3.0172 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2635 0.1409 -2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8280 1.7452 -3.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8941 -3.0134 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4648 -3.4236 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7203 -2.3573 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3527 -2.5834 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8162 -2.3114 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5350 3.4060 -3.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1899 4.2234 -3.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4443 3.0700 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1856 1.8341 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3598 -0.9701 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0485 0.0021 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0350 -1.4566 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2223 -2.2353 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0514 0.1118 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4752 -0.1265 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4001 2.0371 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4210 1.3175 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6771 1.4828 2.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8842 1.9425 2.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3539 3.1570 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2844 2.6728 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1882 1.8960 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1618 2.1375 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6211 -0.3338 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6846 -1.2402 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3097 -2.6374 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0434 -3.0775 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0552 -2.1941 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1186 -3.5885 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0592 -0.6673 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4648 -0.3981 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9273 1.5299 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7763 1.4231 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0869 1.4541 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2192 1.4459 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3162 -0.1167 -2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6123 1.4361 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6151 1.2876 -3.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4301 2.6681 -2.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7111 1.3785 -2.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6060 1.6188 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6171 -0.7800 -2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7568 -1.3285 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3405 -0.8116 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0159 0.4037 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5599 -0.9624 2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7094 0.6573 3.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6602 -0.7700 3.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1630 -3.4045 2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8793 -2.8400 2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8006 -2.4933 4.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2682 0.3450 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5824 2.0743 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3432 2.1908 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4009 1.4613 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4933 -1.2654 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3400 -0.2890 3.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1666 -0.0225 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 -1.7075 2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3276 -0.9486 3.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3573 -1.0755 4.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2096 -2.4317 2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4899 -3.3559 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1928 -1.7494 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3863 -2.4496 2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3477 2.0580 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9006 3.5487 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8944 2.3049 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2693 3.3262 0.7424 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
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 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
24 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
36 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
39 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
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
45 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
41 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
35 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
30 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
26 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
20 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
8 2 1 0 0 0 0
75 12 1 0 0 0 0
13 6 1 0 0 0 0
74 16 1 0 0 0 0
73 22 1 0 0 0 0
70 28 1 0 0 0 0
65 32 1 0 0 0 0
62 37 1 0 0 0 0
59 43 1 0 0 0 0
54 47 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
8 82 1 0 0 0 0
9 83 1 0 0 0 0
9 84 1 0 0 0 0
10 85 1 6 0 0 0
11 86 1 0 0 0 0
17 87 1 0 0 0 0
18 88 1 0 0 0 0
19 89 1 0 0 0 0
22 90 1 6 0 0 0
23 91 1 0 0 0 0
23 92 1 0 0 0 0
24 93 1 6 0 0 0
25 94 1 0 0 0 0
26 95 1 1 0 0 0
28 96 1 1 0 0 0
29 97 1 0 0 0 0
29 98 1 0 0 0 0
30 99 1 1 0 0 0
32100 1 1 0 0 0
33101 1 0 0 0 0
33102 1 0 0 0 0
34103 1 0 0 0 0
34104 1 0 0 0 0
35105 1 6 0 0 0
37106 1 6 0 0 0
38107 1 0 0 0 0
38108 1 0 0 0 0
39109 1 6 0 0 0
40110 1 0 0 0 0
41111 1 1 0 0 0
43112 1 1 0 0 0
44113 1 0 0 0 0
44114 1 0 0 0 0
45115 1 1 0 0 0
47116 1 1 0 0 0
48117 1 0 0 0 0
48118 1 0 0 0 0
49119 1 0 0 0 0
49120 1 0 0 0 0
50121 1 6 0 0 0
51122 1 0 0 0 0
52123 1 6 0 0 0
53124 1 0 0 0 0
53125 1 0 0 0 0
53126 1 0 0 0 0
55127 1 6 0 0 0
56128 1 0 0 0 0
57129 1 1 0 0 0
58130 1 0 0 0 0
58131 1 0 0 0 0
58132 1 0 0 0 0
60133 1 6 0 0 0
61134 1 0 0 0 0
61135 1 0 0 0 0
61136 1 0 0 0 0
63137 1 6 0 0 0
64138 1 0 0 0 0
64139 1 0 0 0 0
64140 1 0 0 0 0
66141 1 1 0 0 0
67142 1 0 0 0 0
68143 1 1 0 0 0
69144 1 0 0 0 0
69145 1 0 0 0 0
69146 1 0 0 0 0
71147 1 6 0 0 0
72148 1 0 0 0 0
72149 1 0 0 0 0
72150 1 0 0 0 0
M END
3D MOL for NP0009672 (Landomycin S)
RDKit 3D
150159 0 0 0 0 0 0 0 0999 V2000
19.1314 -2.0696 -1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7365 -1.5040 -1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4694 -0.3703 -2.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1844 0.1907 -2.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0307 1.3204 -3.0425 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1674 -0.4322 -1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3968 -1.5951 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6892 -2.0994 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3835 -2.3510 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0321 -1.8007 -0.2165 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4876 -1.5850 1.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8564 -0.5942 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7964 0.0795 -1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4841 1.2622 -2.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2795 1.9293 -3.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0816 1.7551 -2.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7505 2.8866 -3.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4496 3.3346 -3.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4503 2.6573 -2.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7580 1.5283 -1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8161 0.8200 -1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4435 1.0268 -1.0614 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6000 -0.1394 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7789 -0.6854 -0.3476 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6092 -1.3452 0.5996 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0153 0.3720 0.3765 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6789 0.3172 -0.0453 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8497 -0.0183 1.0412 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8874 1.1084 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7909 0.6940 2.1924 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4390 0.4792 1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3860 1.3097 2.1530 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0092 2.2565 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2182 1.6623 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2937 0.1474 0.6440 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5931 -0.2151 0.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6883 -1.0171 -0.8123 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4415 -2.2796 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9181 -2.1726 -0.8513 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6806 -3.1224 -0.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3540 -0.7761 -0.4109 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7264 -0.6446 -0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2696 -0.4265 0.7875 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0562 0.8504 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5415 0.5077 1.1051 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9620 -0.1759 -0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9954 0.5148 -0.6282 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.5420 0.8387 -2.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5893 1.5910 -2.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9330 1.2826 -2.1702 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.2196 2.1517 -1.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.9597 -0.1556 -1.6806 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.3563 -0.4830 -1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0877 -0.3583 -0.6284 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6285 -0.3336 2.3664 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6491 0.4784 3.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4564 -1.2793 2.4732 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8711 -2.5975 3.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0526 -1.5380 1.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6061 0.1930 -1.3014 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4692 1.5389 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4171 -0.3283 -1.7900 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0561 -0.3176 2.0650 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4106 -0.6250 2.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3567 0.5972 2.8100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 -0.5677 2.9210 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1969 -0.2962 3.8151 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 -1.6704 1.9714 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2775 -2.3553 1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1275 -1.1788 0.7909 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6494 1.7086 0.1874 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1562 2.7549 1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0460 1.6193 0.1432 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0885 1.0968 -1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4697 -0.0936 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5472 -0.6874 -0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5843 -2.2042 -2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7617 -1.3881 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0666 -3.0172 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2635 0.1409 -2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8280 1.7452 -3.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8941 -3.0134 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4648 -3.4236 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7203 -2.3573 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3527 -2.5834 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8162 -2.3114 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5350 3.4060 -3.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1899 4.2234 -3.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4443 3.0700 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1856 1.8341 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3598 -0.9701 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0485 0.0021 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0350 -1.4566 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2223 -2.2353 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0514 0.1118 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4752 -0.1265 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4001 2.0371 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4210 1.3175 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6771 1.4828 2.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8842 1.9425 2.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4648 -0.3981 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9273 1.5299 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7763 1.4231 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0869 1.4541 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2192 1.4459 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3162 -0.1167 -2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3432 2.1908 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4009 1.4613 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4933 -1.2654 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3400 -0.2890 3.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3276 -0.9486 3.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3573 -1.0755 4.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2096 -2.4317 2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4899 -3.3559 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3477 2.0580 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9006 3.5487 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8944 2.3049 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2693 3.3262 0.7424 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
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 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
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33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 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
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
52 54 1 0
45 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
57 59 1 0
41 60 1 0
60 61 1 0
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35 63 1 0
63 64 1 0
63 65 1 0
30 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
68 70 1 0
26 71 1 0
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20 74 2 0
74 75 1 0
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8 2 1 0
75 12 1 0
13 6 1 0
74 16 1 0
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70 28 1 0
65 32 1 0
62 37 1 0
59 43 1 0
54 47 1 0
1 77 1 0
1 78 1 0
1 79 1 0
3 80 1 0
5 81 1 0
8 82 1 0
9 83 1 0
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10 85 1 6
11 86 1 0
17 87 1 0
18 88 1 0
19 89 1 0
22 90 1 6
23 91 1 0
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25 94 1 0
26 95 1 1
28 96 1 1
29 97 1 0
29 98 1 0
30 99 1 1
32100 1 1
33101 1 0
33102 1 0
34103 1 0
34104 1 0
35105 1 6
37106 1 6
38107 1 0
38108 1 0
39109 1 6
40110 1 0
41111 1 1
43112 1 1
44113 1 0
44114 1 0
45115 1 1
47116 1 1
48117 1 0
48118 1 0
49119 1 0
49120 1 0
50121 1 6
51122 1 0
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53124 1 0
53125 1 0
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60133 1 6
61134 1 0
61135 1 0
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67142 1 0
68143 1 1
69144 1 0
69145 1 0
69146 1 0
71147 1 6
72148 1 0
72149 1 0
72150 1 0
M END
3D SDF for NP0009672 (Landomycin S)
Mrv1652307012120343D
150159 0 0 0 0 999 V2000
19.1314 -2.0696 -1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7365 -1.5040 -1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4694 -0.3703 -2.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1844 0.1907 -2.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0307 1.3204 -3.0425 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1674 -0.4322 -1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3968 -1.5951 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6892 -2.0994 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3835 -2.3510 -0.1626 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0321 -1.8007 -0.2165 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4876 -1.5850 1.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8564 -0.5942 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7964 0.0795 -1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4841 1.2622 -2.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2795 1.9293 -3.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0816 1.7551 -2.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7505 2.8866 -3.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4496 3.3346 -3.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4503 2.6573 -2.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7580 1.5283 -1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8161 0.8200 -1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4435 1.0268 -1.0614 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6000 -0.1394 -1.4495 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7789 -0.6854 -0.3476 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6092 -1.3452 0.5996 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0153 0.3720 0.3765 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6789 0.3172 -0.0453 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8497 -0.0183 1.0412 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8874 1.1084 1.2584 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7909 0.6940 2.1924 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4390 0.4792 1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3860 1.3097 2.1530 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0092 2.2565 1.1818 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2182 1.6623 0.5521 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2937 0.1474 0.6440 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.7264 -0.6446 -0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2696 -0.4265 0.7875 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0562 0.8504 0.9004 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5415 0.5077 1.1051 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9620 -0.1759 -0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9954 0.5148 -0.6282 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.5420 0.8387 -2.0333 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.5893 1.5910 -2.8178 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.9330 1.2826 -2.1702 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.2196 2.1517 -1.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.9597 -0.1556 -1.6806 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.3563 -0.4830 -1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0877 -0.3583 -0.6284 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6285 -0.3336 2.3664 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6491 0.4784 3.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
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-10.8711 -2.5975 3.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0526 -1.5380 1.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6061 0.1930 -1.3014 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4692 1.5389 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4171 -0.3283 -1.7900 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0561 -0.3176 2.0650 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4106 -0.6250 2.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3567 0.5972 2.8100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 -0.5677 2.9210 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1969 -0.2962 3.8151 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 -1.6704 1.9714 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2775 -2.3553 1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1275 -1.1788 0.7909 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6494 1.7086 0.1874 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1562 2.7549 1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0460 1.6193 0.1432 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0885 1.0968 -1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4697 -0.0936 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5472 -0.6874 -0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5843 -2.2042 -2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7617 -1.3881 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0666 -3.0172 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2635 0.1409 -2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8280 1.7452 -3.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8941 -3.0134 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4648 -3.4236 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7203 -2.3573 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3527 -2.5834 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8162 -2.3114 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5350 3.4060 -3.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1899 4.2234 -3.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4443 3.0700 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1856 1.8341 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3598 -0.9701 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0485 0.0021 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0350 -1.4566 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2223 -2.2353 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0514 0.1118 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4752 -0.1265 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4001 2.0371 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4210 1.3175 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6771 1.4828 2.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8842 1.9425 2.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3539 3.1570 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2844 2.6728 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1882 1.8960 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1618 2.1375 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6211 -0.3338 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3097 -2.6374 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3573 -1.0755 4.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2096 -2.4317 2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4899 -3.3559 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3477 2.0580 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9006 3.5487 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8944 2.3049 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2693 3.3262 0.7424 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
7 9 1 0 0 0 0
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10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
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21 22 1 0 0 0 0
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31 32 1 0 0 0 0
32 33 1 0 0 0 0
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34 35 1 0 0 0 0
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50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
45 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
41 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
35 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
30 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
26 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
20 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
8 2 1 0 0 0 0
75 12 1 0 0 0 0
13 6 1 0 0 0 0
74 16 1 0 0 0 0
73 22 1 0 0 0 0
70 28 1 0 0 0 0
65 32 1 0 0 0 0
62 37 1 0 0 0 0
59 43 1 0 0 0 0
54 47 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
8 82 1 0 0 0 0
9 83 1 0 0 0 0
9 84 1 0 0 0 0
10 85 1 6 0 0 0
11 86 1 0 0 0 0
17 87 1 0 0 0 0
18 88 1 0 0 0 0
19 89 1 0 0 0 0
22 90 1 6 0 0 0
23 91 1 0 0 0 0
23 92 1 0 0 0 0
24 93 1 6 0 0 0
25 94 1 0 0 0 0
26 95 1 1 0 0 0
28 96 1 1 0 0 0
29 97 1 0 0 0 0
29 98 1 0 0 0 0
30 99 1 1 0 0 0
32100 1 1 0 0 0
33101 1 0 0 0 0
33102 1 0 0 0 0
34103 1 0 0 0 0
34104 1 0 0 0 0
35105 1 6 0 0 0
37106 1 6 0 0 0
38107 1 0 0 0 0
38108 1 0 0 0 0
39109 1 6 0 0 0
40110 1 0 0 0 0
41111 1 1 0 0 0
43112 1 1 0 0 0
44113 1 0 0 0 0
44114 1 0 0 0 0
45115 1 1 0 0 0
47116 1 1 0 0 0
48117 1 0 0 0 0
48118 1 0 0 0 0
49119 1 0 0 0 0
49120 1 0 0 0 0
50121 1 6 0 0 0
51122 1 0 0 0 0
52123 1 6 0 0 0
53124 1 0 0 0 0
53125 1 0 0 0 0
53126 1 0 0 0 0
55127 1 6 0 0 0
56128 1 0 0 0 0
57129 1 1 0 0 0
58130 1 0 0 0 0
58131 1 0 0 0 0
58132 1 0 0 0 0
60133 1 6 0 0 0
61134 1 0 0 0 0
61135 1 0 0 0 0
61136 1 0 0 0 0
63137 1 6 0 0 0
64138 1 0 0 0 0
64139 1 0 0 0 0
64140 1 0 0 0 0
66141 1 1 0 0 0
67142 1 0 0 0 0
68143 1 1 0 0 0
69144 1 0 0 0 0
69145 1 0 0 0 0
69146 1 0 0 0 0
71147 1 6 0 0 0
72148 1 0 0 0 0
72149 1 0 0 0 0
72150 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009672
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C3=C(C(=O)C4=C(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[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]9([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]%10([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C%10([H])[H])C9([H])[H])[C@]([H])(O[H])C8([H])[H])C([H])([H])C7([H])[H])C6([H])[H])[C@]([H])(O[H])C5([H])[H])C([H])=C([H])C([H])=C4C3=O)[C@]([H])(O[H])C([H])([H])C2=C([H])C(=C1[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H74O21/c1-22-15-29-17-33(58)48-49(46(29)32(57)16-22)52(63)30-9-8-10-37(47(30)53(48)64)72-43-19-35(60)55(28(7)70-43)76-45-21-39(51(62)26(5)68-45)74-41-14-12-36(24(3)66-41)71-42-18-34(59)54(27(6)69-42)75-44-20-38(50(61)25(4)67-44)73-40-13-11-31(56)23(2)65-40/h8-10,15-16,23-28,31,33-36,38-45,50-51,54-62H,11-14,17-21H2,1-7H3/t23-,24-,25+,26+,27+,28+,31-,33+,34+,35+,36-,38+,39+,40-,41-,42-,43-,44-,45-,50+,51+,54+,55+/m0/s1
> <INCHI_KEY>
WFCJJMKSDMLZFM-BCQNVFRGSA-N
> <FORMULA>
C55H74O21
> <MOLECULAR_WEIGHT>
1071.176
> <EXACT_MASS>
1070.472259403
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
113.93967402697288
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6R)-1,6-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-5,6,7,12-tetrahydrotetraphene-7,12-dione
> <ALOGPS_LOGP>
1.85
> <JCHEM_LOGP>
4.2634787873333355
> <ALOGPS_LOGS>
-3.99
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.798585662144529
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.444072074713649
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1508467822767194
> <JCHEM_POLAR_SURFACE_AREA>
286.51
> <JCHEM_REFRACTIVITY>
263.0466
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.09e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6R)-1,6-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-5,6-dihydrotetraphene-7,12-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009672 (Landomycin S)
RDKit 3D
150159 0 0 0 0 0 0 0 0999 V2000
19.1314 -2.0696 -1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7365 -1.5040 -1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4694 -0.3703 -2.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1844 0.1907 -2.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0307 1.3204 -3.0425 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1674 -0.4322 -1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3968 -1.5951 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6892 -2.0994 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3835 -2.3510 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0321 -1.8007 -0.2165 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4876 -1.5850 1.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8564 -0.5942 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7964 0.0795 -1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4841 1.2622 -2.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2795 1.9293 -3.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0816 1.7551 -2.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7505 2.8866 -3.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4496 3.3346 -3.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4503 2.6573 -2.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7580 1.5283 -1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8161 0.8200 -1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4435 1.0268 -1.0614 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6000 -0.1394 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7789 -0.6854 -0.3476 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6092 -1.3452 0.5996 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0153 0.3720 0.3765 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6789 0.3172 -0.0453 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8497 -0.0183 1.0412 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8874 1.1084 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7909 0.6940 2.1924 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4390 0.4792 1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3860 1.3097 2.1530 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0092 2.2565 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2182 1.6623 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2937 0.1474 0.6440 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5931 -0.2151 0.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6883 -1.0171 -0.8123 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4415 -2.2796 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9181 -2.1726 -0.8513 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6806 -3.1224 -0.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3540 -0.7761 -0.4109 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7264 -0.6446 -0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2696 -0.4265 0.7875 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0562 0.8504 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5415 0.5077 1.1051 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9620 -0.1759 -0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9954 0.5148 -0.6282 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.5420 0.8387 -2.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5893 1.5910 -2.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9330 1.2826 -2.1702 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.2196 2.1517 -1.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.9597 -0.1556 -1.6806 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.3563 -0.4830 -1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0877 -0.3583 -0.6284 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6285 -0.3336 2.3664 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6491 0.4784 3.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4564 -1.2793 2.4732 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8711 -2.5975 3.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0526 -1.5380 1.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6061 0.1930 -1.3014 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4692 1.5389 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4171 -0.3283 -1.7900 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0561 -0.3176 2.0650 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4106 -0.6250 2.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3567 0.5972 2.8100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 -0.5677 2.9210 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1969 -0.2962 3.8151 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 -1.6704 1.9714 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2775 -2.3553 1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1275 -1.1788 0.7909 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6494 1.7086 0.1874 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1562 2.7549 1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0460 1.6193 0.1432 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0885 1.0968 -1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4697 -0.0936 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5472 -0.6874 -0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5843 -2.2042 -2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7617 -1.3881 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0666 -3.0172 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2635 0.1409 -2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8280 1.7452 -3.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8941 -3.0134 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4648 -3.4236 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7203 -2.3573 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3527 -2.5834 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8162 -2.3114 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5350 3.4060 -3.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1899 4.2234 -3.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4443 3.0700 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1856 1.8341 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3598 -0.9701 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0485 0.0021 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0350 -1.4566 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2223 -2.2353 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0514 0.1118 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4752 -0.1265 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4001 2.0371 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4210 1.3175 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6771 1.4828 2.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8842 1.9425 2.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3539 3.1570 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2844 2.6728 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1882 1.8960 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1618 2.1375 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6211 -0.3338 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6846 -1.2402 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3097 -2.6374 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0434 -3.0775 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0552 -2.1941 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1186 -3.5885 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0592 -0.6673 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4648 -0.3981 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9273 1.5299 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7763 1.4231 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0869 1.4541 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2192 1.4459 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3162 -0.1167 -2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6123 1.4361 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6151 1.2876 -3.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4301 2.6681 -2.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7111 1.3785 -2.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6060 1.6188 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6171 -0.7800 -2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7568 -1.3285 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3405 -0.8116 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0159 0.4037 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5599 -0.9624 2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7094 0.6573 3.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6602 -0.7700 3.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1630 -3.4045 2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8793 -2.8400 2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8006 -2.4933 4.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2682 0.3450 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5824 2.0743 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3432 2.1908 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4009 1.4613 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4933 -1.2654 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3400 -0.2890 3.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1666 -0.0225 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 -1.7075 2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3276 -0.9486 3.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3573 -1.0755 4.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2096 -2.4317 2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4899 -3.3559 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1928 -1.7494 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3863 -2.4496 2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3477 2.0580 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9006 3.5487 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8944 2.3049 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2693 3.3262 0.7424 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
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 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
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 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
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
52 54 1 0
45 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
57 59 1 0
41 60 1 0
60 61 1 0
60 62 1 0
35 63 1 0
63 64 1 0
63 65 1 0
30 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
68 70 1 0
26 71 1 0
71 72 1 0
71 73 1 0
20 74 2 0
74 75 1 0
75 76 2 0
8 2 1 0
75 12 1 0
13 6 1 0
74 16 1 0
73 22 1 0
70 28 1 0
65 32 1 0
62 37 1 0
59 43 1 0
54 47 1 0
1 77 1 0
1 78 1 0
1 79 1 0
3 80 1 0
5 81 1 0
8 82 1 0
9 83 1 0
9 84 1 0
10 85 1 6
11 86 1 0
17 87 1 0
18 88 1 0
19 89 1 0
22 90 1 6
23 91 1 0
23 92 1 0
24 93 1 6
25 94 1 0
26 95 1 1
28 96 1 1
29 97 1 0
29 98 1 0
30 99 1 1
32100 1 1
33101 1 0
33102 1 0
34103 1 0
34104 1 0
35105 1 6
37106 1 6
38107 1 0
38108 1 0
39109 1 6
40110 1 0
41111 1 1
43112 1 1
44113 1 0
44114 1 0
45115 1 1
47116 1 1
48117 1 0
48118 1 0
49119 1 0
49120 1 0
50121 1 6
51122 1 0
52123 1 6
53124 1 0
53125 1 0
53126 1 0
55127 1 6
56128 1 0
57129 1 1
58130 1 0
58131 1 0
58132 1 0
60133 1 6
61134 1 0
61135 1 0
61136 1 0
63137 1 6
64138 1 0
64139 1 0
64140 1 0
66141 1 1
67142 1 0
68143 1 1
69144 1 0
69145 1 0
69146 1 0
71147 1 6
72148 1 0
72149 1 0
72150 1 0
M END
PDB for NP0009672 (Landomycin S)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 19.131 -2.070 -1.436 0.00 0.00 C+0 HETATM 2 C UNK 0 17.736 -1.504 -1.503 0.00 0.00 C+0 HETATM 3 C UNK 0 17.469 -0.370 -2.218 0.00 0.00 C+0 HETATM 4 C UNK 0 16.184 0.191 -2.308 0.00 0.00 C+0 HETATM 5 O UNK 0 16.031 1.320 -3.042 0.00 0.00 O+0 HETATM 6 C UNK 0 15.167 -0.432 -1.647 0.00 0.00 C+0 HETATM 7 C UNK 0 15.397 -1.595 -0.904 0.00 0.00 C+0 HETATM 8 C UNK 0 16.689 -2.099 -0.856 0.00 0.00 C+0 HETATM 9 C UNK 0 14.383 -2.351 -0.163 0.00 0.00 C+0 HETATM 10 C UNK 0 13.032 -1.801 -0.217 0.00 0.00 C+0 HETATM 11 O UNK 0 12.488 -1.585 1.066 0.00 0.00 O+0 HETATM 12 C UNK 0 12.856 -0.594 -1.024 0.00 0.00 C+0 HETATM 13 C UNK 0 13.796 0.080 -1.692 0.00 0.00 C+0 HETATM 14 C UNK 0 13.484 1.262 -2.446 0.00 0.00 C+0 HETATM 15 O UNK 0 14.280 1.929 -3.077 0.00 0.00 O+0 HETATM 16 C UNK 0 12.082 1.755 -2.489 0.00 0.00 C+0 HETATM 17 C UNK 0 11.751 2.887 -3.210 0.00 0.00 C+0 HETATM 18 C UNK 0 10.450 3.335 -3.248 0.00 0.00 C+0 HETATM 19 C UNK 0 9.450 2.657 -2.566 0.00 0.00 C+0 HETATM 20 C UNK 0 9.758 1.528 -1.841 0.00 0.00 C+0 HETATM 21 O UNK 0 8.816 0.820 -1.151 0.00 0.00 O+0 HETATM 22 C UNK 0 7.444 1.027 -1.061 0.00 0.00 C+0 HETATM 23 C UNK 0 6.600 -0.139 -1.450 0.00 0.00 C+0 HETATM 24 C UNK 0 5.779 -0.685 -0.348 0.00 0.00 C+0 HETATM 25 O UNK 0 6.609 -1.345 0.600 0.00 0.00 O+0 HETATM 26 C UNK 0 5.015 0.372 0.377 0.00 0.00 C+0 HETATM 27 O UNK 0 3.679 0.317 -0.045 0.00 0.00 O+0 HETATM 28 C UNK 0 2.850 -0.018 1.041 0.00 0.00 C+0 HETATM 29 C UNK 0 1.887 1.108 1.258 0.00 0.00 C+0 HETATM 30 C UNK 0 0.791 0.694 2.192 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.439 0.479 1.581 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.386 1.310 2.153 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.009 2.256 1.182 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.218 1.662 0.552 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.294 0.147 0.644 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.593 -0.215 0.298 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.688 -1.017 -0.812 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.441 -2.280 -0.509 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.918 -2.173 -0.851 0.00 0.00 C+0 HETATM 40 O UNK 0 -7.681 -3.122 -0.195 0.00 0.00 O+0 HETATM 41 C UNK 0 -7.354 -0.776 -0.411 0.00 0.00 C+0 HETATM 42 O UNK 0 -8.726 -0.645 -0.475 0.00 0.00 O+0 HETATM 43 C UNK 0 -9.270 -0.427 0.788 0.00 0.00 C+0 HETATM 44 C UNK 0 -10.056 0.850 0.900 0.00 0.00 C+0 HETATM 45 C UNK 0 -11.541 0.508 1.105 0.00 0.00 C+0 HETATM 46 O UNK 0 -11.962 -0.176 -0.005 0.00 0.00 O+0 HETATM 47 C UNK 0 -12.995 0.515 -0.628 0.00 0.00 C+0 HETATM 48 C UNK 0 -12.542 0.839 -2.033 0.00 0.00 C+0 HETATM 49 C UNK 0 -13.589 1.591 -2.818 0.00 0.00 C+0 HETATM 50 C UNK 0 -14.933 1.283 -2.170 0.00 0.00 C+0 HETATM 51 O UNK 0 -15.220 2.152 -1.125 0.00 0.00 O+0 HETATM 52 C UNK 0 -14.960 -0.156 -1.681 0.00 0.00 C+0 HETATM 53 C UNK 0 -16.356 -0.483 -1.230 0.00 0.00 C+0 HETATM 54 O UNK 0 -14.088 -0.358 -0.628 0.00 0.00 O+0 HETATM 55 C UNK 0 -11.629 -0.334 2.366 0.00 0.00 C+0 HETATM 56 O UNK 0 -11.649 0.478 3.495 0.00 0.00 O+0 HETATM 57 C UNK 0 -10.456 -1.279 2.473 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.871 -2.598 3.100 0.00 0.00 C+0 HETATM 59 O UNK 0 -10.053 -1.538 1.151 0.00 0.00 O+0 HETATM 60 C UNK 0 -6.606 0.193 -1.301 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.469 1.539 -0.660 0.00 0.00 C+0 HETATM 62 O UNK 0 -5.417 -0.328 -1.790 0.00 0.00 O+0 HETATM 63 C UNK 0 -3.056 -0.318 2.065 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.411 -0.625 2.710 0.00 0.00 C+0 HETATM 65 O UNK 0 -2.357 0.597 2.810 0.00 0.00 O+0 HETATM 66 C UNK 0 1.193 -0.568 2.921 0.00 0.00 C+0 HETATM 67 O UNK 0 2.197 -0.296 3.815 0.00 0.00 O+0 HETATM 68 C UNK 0 1.598 -1.670 1.971 0.00 0.00 C+0 HETATM 69 C UNK 0 0.278 -2.355 1.558 0.00 0.00 C+0 HETATM 70 O UNK 0 2.127 -1.179 0.791 0.00 0.00 O+0 HETATM 71 C UNK 0 5.649 1.709 0.187 0.00 0.00 C+0 HETATM 72 C UNK 0 5.156 2.755 1.157 0.00 0.00 C+0 HETATM 73 O UNK 0 7.046 1.619 0.143 0.00 0.00 O+0 HETATM 74 C UNK 0 11.088 1.097 -1.821 0.00 0.00 C+0 HETATM 75 C UNK 0 11.470 -0.094 -1.075 0.00 0.00 C+0 HETATM 76 O UNK 0 10.547 -0.687 -0.466 0.00 0.00 O+0 HETATM 77 H UNK 0 19.584 -2.204 -2.418 0.00 0.00 H+0 HETATM 78 H UNK 0 19.762 -1.388 -0.797 0.00 0.00 H+0 HETATM 79 H UNK 0 19.067 -3.017 -0.836 0.00 0.00 H+0 HETATM 80 H UNK 0 18.264 0.141 -2.746 0.00 0.00 H+0 HETATM 81 H UNK 0 16.828 1.745 -3.553 0.00 0.00 H+0 HETATM 82 H UNK 0 16.894 -3.013 -0.281 0.00 0.00 H+0 HETATM 83 H UNK 0 14.465 -3.424 -0.509 0.00 0.00 H+0 HETATM 84 H UNK 0 14.720 -2.357 0.912 0.00 0.00 H+0 HETATM 85 H UNK 0 12.353 -2.583 -0.677 0.00 0.00 H+0 HETATM 86 H UNK 0 12.816 -2.311 1.658 0.00 0.00 H+0 HETATM 87 H UNK 0 12.535 3.406 -3.735 0.00 0.00 H+0 HETATM 88 H UNK 0 10.190 4.223 -3.808 0.00 0.00 H+0 HETATM 89 H UNK 0 8.444 3.070 -2.637 0.00 0.00 H+0 HETATM 90 H UNK 0 7.186 1.834 -1.822 0.00 0.00 H+0 HETATM 91 H UNK 0 7.360 -0.970 -1.692 0.00 0.00 H+0 HETATM 92 H UNK 0 6.048 0.002 -2.417 0.00 0.00 H+0 HETATM 93 H UNK 0 5.035 -1.457 -0.726 0.00 0.00 H+0 HETATM 94 H UNK 0 6.222 -2.235 0.839 0.00 0.00 H+0 HETATM 95 H UNK 0 5.051 0.112 1.489 0.00 0.00 H+0 HETATM 96 H UNK 0 3.475 -0.127 1.958 0.00 0.00 H+0 HETATM 97 H UNK 0 2.400 2.037 1.613 0.00 0.00 H+0 HETATM 98 H UNK 0 1.421 1.317 0.250 0.00 0.00 H+0 HETATM 99 H UNK 0 0.677 1.483 2.988 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.884 1.942 2.930 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.354 3.157 1.768 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.284 2.673 0.450 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.188 1.896 -0.539 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.162 2.138 0.931 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.621 -0.334 -0.091 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.685 -1.240 -1.258 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.310 -2.637 0.535 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.043 -3.078 -1.198 0.00 0.00 H+0 HETATM 109 H UNK 0 -7.055 -2.194 -1.953 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.119 -3.588 0.480 0.00 0.00 H+0 HETATM 111 H UNK 0 -7.059 -0.667 0.656 0.00 0.00 H+0 HETATM 112 H UNK 0 -8.465 -0.398 1.569 0.00 0.00 H+0 HETATM 113 H UNK 0 -9.927 1.530 0.049 0.00 0.00 H+0 HETATM 114 H UNK 0 -9.776 1.423 1.814 0.00 0.00 H+0 HETATM 115 H UNK 0 -12.087 1.454 1.265 0.00 0.00 H+0 HETATM 116 H UNK 0 -13.219 1.446 -0.067 0.00 0.00 H+0 HETATM 117 H UNK 0 -12.316 -0.117 -2.537 0.00 0.00 H+0 HETATM 118 H UNK 0 -11.612 1.436 -1.960 0.00 0.00 H+0 HETATM 119 H UNK 0 -13.615 1.288 -3.902 0.00 0.00 H+0 HETATM 120 H UNK 0 -13.430 2.668 -2.775 0.00 0.00 H+0 HETATM 121 H UNK 0 -15.711 1.379 -2.937 0.00 0.00 H+0 HETATM 122 H UNK 0 -15.606 1.619 -0.364 0.00 0.00 H+0 HETATM 123 H UNK 0 -14.617 -0.780 -2.541 0.00 0.00 H+0 HETATM 124 H UNK 0 -16.757 -1.329 -1.834 0.00 0.00 H+0 HETATM 125 H UNK 0 -16.340 -0.812 -0.156 0.00 0.00 H+0 HETATM 126 H UNK 0 -17.016 0.404 -1.286 0.00 0.00 H+0 HETATM 127 H UNK 0 -12.560 -0.962 2.330 0.00 0.00 H+0 HETATM 128 H UNK 0 -10.709 0.657 3.748 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.660 -0.770 3.056 0.00 0.00 H+0 HETATM 130 H UNK 0 -10.163 -3.405 2.806 0.00 0.00 H+0 HETATM 131 H UNK 0 -11.879 -2.840 2.768 0.00 0.00 H+0 HETATM 132 H UNK 0 -10.801 -2.493 4.202 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.268 0.345 -2.201 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.582 2.074 -1.069 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.343 2.191 -0.846 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.401 1.461 0.461 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.493 -1.265 2.033 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.340 -0.289 3.774 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.167 -0.023 2.154 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.589 -1.708 2.620 0.00 0.00 H+0 HETATM 141 H UNK 0 0.328 -0.949 3.544 0.00 0.00 H+0 HETATM 142 H UNK 0 2.357 -1.075 4.428 0.00 0.00 H+0 HETATM 143 H UNK 0 2.210 -2.432 2.479 0.00 0.00 H+0 HETATM 144 H UNK 0 0.490 -3.356 1.147 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.193 -1.749 0.762 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.386 -2.450 2.459 0.00 0.00 H+0 HETATM 147 H UNK 0 5.348 2.058 -0.840 0.00 0.00 H+0 HETATM 148 H UNK 0 5.901 3.549 1.364 0.00 0.00 H+0 HETATM 149 H UNK 0 4.894 2.305 2.151 0.00 0.00 H+0 HETATM 150 H UNK 0 4.269 3.326 0.742 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 1 3 8 CONECT 3 2 4 80 CONECT 4 3 5 6 CONECT 5 4 81 CONECT 6 4 7 13 CONECT 7 6 8 9 CONECT 8 7 2 82 CONECT 9 7 10 83 84 CONECT 10 9 11 12 85 CONECT 11 10 86 CONECT 12 10 13 75 CONECT 13 12 14 6 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 74 CONECT 17 16 18 87 CONECT 18 17 19 88 CONECT 19 18 20 89 CONECT 20 19 21 74 CONECT 21 20 22 CONECT 22 21 23 73 90 CONECT 23 22 24 91 92 CONECT 24 23 25 26 93 CONECT 25 24 94 CONECT 26 24 27 71 95 CONECT 27 26 28 CONECT 28 27 29 70 96 CONECT 29 28 30 97 98 CONECT 30 29 31 66 99 CONECT 31 30 32 CONECT 32 31 33 65 100 CONECT 33 32 34 101 102 CONECT 34 33 35 103 104 CONECT 35 34 36 63 105 CONECT 36 35 37 CONECT 37 36 38 62 106 CONECT 38 37 39 107 108 CONECT 39 38 40 41 109 CONECT 40 39 110 CONECT 41 39 42 60 111 CONECT 42 41 43 CONECT 43 42 44 59 112 CONECT 44 43 45 113 114 CONECT 45 44 46 55 115 CONECT 46 45 47 CONECT 47 46 48 54 116 CONECT 48 47 49 117 118 CONECT 49 48 50 119 120 CONECT 50 49 51 52 121 CONECT 51 50 122 CONECT 52 50 53 54 123 CONECT 53 52 124 125 126 CONECT 54 52 47 CONECT 55 45 56 57 127 CONECT 56 55 128 CONECT 57 55 58 59 129 CONECT 58 57 130 131 132 CONECT 59 57 43 CONECT 60 41 61 62 133 CONECT 61 60 134 135 136 CONECT 62 60 37 CONECT 63 35 64 65 137 CONECT 64 63 138 139 140 CONECT 65 63 32 CONECT 66 30 67 68 141 CONECT 67 66 142 CONECT 68 66 69 70 143 CONECT 69 68 144 145 146 CONECT 70 68 28 CONECT 71 26 72 73 147 CONECT 72 71 148 149 150 CONECT 73 71 22 CONECT 74 20 75 16 CONECT 75 74 76 12 CONECT 76 75 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 3 CONECT 81 5 CONECT 82 8 CONECT 83 9 CONECT 84 9 CONECT 85 10 CONECT 86 11 CONECT 87 17 CONECT 88 18 CONECT 89 19 CONECT 90 22 CONECT 91 23 CONECT 92 23 CONECT 93 24 CONECT 94 25 CONECT 95 26 CONECT 96 28 CONECT 97 29 CONECT 98 29 CONECT 99 30 CONECT 100 32 CONECT 101 33 CONECT 102 33 CONECT 103 34 CONECT 104 34 CONECT 105 35 CONECT 106 37 CONECT 107 38 CONECT 108 38 CONECT 109 39 CONECT 110 40 CONECT 111 41 CONECT 112 43 CONECT 113 44 CONECT 114 44 CONECT 115 45 CONECT 116 47 CONECT 117 48 CONECT 118 48 CONECT 119 49 CONECT 120 49 CONECT 121 50 CONECT 122 51 CONECT 123 52 CONECT 124 53 CONECT 125 53 CONECT 126 53 CONECT 127 55 CONECT 128 56 CONECT 129 57 CONECT 130 58 CONECT 131 58 CONECT 132 58 CONECT 133 60 CONECT 134 61 CONECT 135 61 CONECT 136 61 CONECT 137 63 CONECT 138 64 CONECT 139 64 CONECT 140 64 CONECT 141 66 CONECT 142 67 CONECT 143 68 CONECT 144 69 CONECT 145 69 CONECT 146 69 CONECT 147 71 CONECT 148 72 CONECT 149 72 CONECT 150 72 MASTER 0 0 0 0 0 0 0 0 150 0 318 0 END SMILES for NP0009672 (Landomycin S)[H]OC1=C2C3=C(C(=O)C4=C(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[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]9([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]%10([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C%10([H])[H])C9([H])[H])[C@]([H])(O[H])C8([H])[H])C([H])([H])C7([H])[H])C6([H])[H])[C@]([H])(O[H])C5([H])[H])C([H])=C([H])C([H])=C4C3=O)[C@]([H])(O[H])C([H])([H])C2=C([H])C(=C1[H])C([H])([H])[H] INCHI for NP0009672 (Landomycin S)InChI=1S/C55H74O21/c1-22-15-29-17-33(58)48-49(46(29)32(57)16-22)52(63)30-9-8-10-37(47(30)53(48)64)72-43-19-35(60)55(28(7)70-43)76-45-21-39(51(62)26(5)68-45)74-41-14-12-36(24(3)66-41)71-42-18-34(59)54(27(6)69-42)75-44-20-38(50(61)25(4)67-44)73-40-13-11-31(56)23(2)65-40/h8-10,15-16,23-28,31,33-36,38-45,50-51,54-62H,11-14,17-21H2,1-7H3/t23-,24-,25+,26+,27+,28+,31-,33+,34+,35+,36-,38+,39+,40-,41-,42-,43-,44-,45-,50+,51+,54+,55+/m0/s1 3D Structure for NP0009672 (Landomycin S) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H74O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1071.1760 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1070.47226 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (6R)-1,6-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-5,6,7,12-tetrahydrotetraphene-7,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (6R)-1,6-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-5,6-dihydrotetraphene-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=CC=CC5=C4C(=O)C4=C(C5=O)C5=C(O)C=C(C)C=C5C[C@H]4O)O[C@H](C)[C@H]3O)O[C@H]2C)O[C@H](C)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H74O21/c1-22-15-29-17-33(58)48-49(46(29)32(57)16-22)52(63)30-9-8-10-37(47(30)53(48)64)72-43-19-35(60)55(28(7)70-43)76-45-21-39(51(62)26(5)68-45)74-41-14-12-36(24(3)66-41)71-42-18-34(59)54(27(6)69-42)75-44-20-38(50(61)25(4)67-44)73-40-13-11-31(56)23(2)65-40/h8-10,15-16,23-28,31,33-36,38-45,50-51,54-62H,11-14,17-21H2,1-7H3/t23-,24-,25+,26+,27+,28+,31-,33+,34+,35+,36-,38+,39+,40-,41-,42-,43-,44-,45-,50+,51+,54+,55+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WFCJJMKSDMLZFM-BCQNVFRGSA-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 | NPA013511 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 26383522 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 50993821 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
