Showing NP-Card for Bacillomycin Lc 4 (NP0023016)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:08:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023016 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bacillomycin Lc 4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bacillomycin Lc 4 is found in Bacillus. Based on a literature review very few articles have been published on 3-[(3S,6R,9S,12S,15R,18R,21S,25R)-2,5,8,11,14,17,20,23-octahydroxy-15,21-bis[(C-hydroxycarbonimidoyl)methyl]-3-[(1R)-1-hydroxyethyl]-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-tridecyl-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1,4,7,10,13,16,19,22-octaen-9-yl]propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023016 (Bacillomycin Lc 4)
Mrv1652307042108133D
150151 0 0 0 0 999 V2000
12.3210 2.9906 1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3961 1.7718 1.1441 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1051 0.5605 1.5849 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4945 -0.7672 1.5504 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0399 -1.3974 0.3126 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8982 -0.6977 -0.3807 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4870 -1.5054 -1.5817 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4702 -0.9626 -2.4775 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1122 -0.5854 -2.0405 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9312 0.5670 -1.1435 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4561 0.8648 -0.8162 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8016 -0.2314 -0.0779 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3768 -0.0707 0.2870 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3652 0.0179 -0.7789 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3084 -1.2022 -1.6773 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0447 -2.4630 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9008 -2.8292 -0.0906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9555 -3.3340 -1.1509 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4684 -2.9606 -1.0894 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1042 -3.4984 -2.2938 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0695 -4.9304 -2.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5389 -5.9329 -1.7212 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5815 -5.3676 -3.6371 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0268 -3.2618 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4354 -2.4989 1.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9716 -4.1139 0.7261 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4166 -4.1884 0.6844 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7396 -5.5301 0.0727 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1462 -5.8631 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8839 -5.6716 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2176 -6.0039 -1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8428 -6.5498 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1802 -6.8777 -0.4014 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1566 -6.7594 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8405 -6.4187 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1266 -3.0365 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4155 -2.9727 -1.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5488 -1.9177 0.9668 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9499 -1.9844 2.3270 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1962 -2.8224 2.5305 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3786 -2.3095 1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5649 -2.5863 0.4072 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2668 -1.6153 2.3415 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0282 -0.7005 3.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4257 -0.8798 4.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7594 0.6003 2.6694 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4405 1.5486 1.8247 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7362 1.0444 1.2419 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2343 2.1010 0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7227 2.8196 2.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4008 2.6281 3.6571 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3510 4.1102 2.2847 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1795 4.7442 0.9870 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1368 6.2654 1.1432 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9603 7.0044 -0.1303 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0309 6.8225 -1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0545 6.1472 -1.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8820 7.4869 -2.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0878 4.2016 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3710 4.1905 -1.1036 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8211 3.7039 0.5221 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6536 4.3382 1.0469 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8426 5.4603 2.0017 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5163 5.1148 3.1607 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7470 4.8313 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1118 5.9237 -0.5636 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3918 4.1954 -0.5304 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5171 2.7702 -0.8620 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4495 2.3776 -1.9479 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1054 3.0676 -3.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2802 1.0172 -2.1978 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8849 2.4574 -1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6649 3.4632 -1.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3935 1.1776 -1.6267 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9573 2.7077 2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9737 3.1664 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6584 3.8328 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2440 1.8608 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4509 1.9400 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4290 0.7359 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1226 0.5263 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1866 -1.5389 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6069 -0.7101 2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6997 -2.4584 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8781 -1.4226 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0937 0.2994 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0608 -0.7587 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4053 -1.7523 -2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1823 -2.5369 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4064 -1.7129 -3.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9475 -0.0745 -3.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7091 -1.5176 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4954 -0.4736 -2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3060 1.4759 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4274 0.4951 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5330 1.7766 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9696 1.2351 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0162 -1.1869 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3654 -0.3521 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3100 0.9000 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0557 -0.8361 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3607 0.0515 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2886 -1.2363 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5639 -0.9810 -2.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1434 -4.3650 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4666 -1.8354 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5352 -3.0346 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1379 -3.1085 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2974 -6.4830 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9201 -6.1809 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5877 -4.9524 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7598 -4.3542 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2681 -5.6579 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2322 -6.3580 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3710 -5.2485 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6898 -5.8112 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8457 -6.1504 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6988 -7.1906 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3123 -6.5946 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5458 -0.9937 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1310 -2.6384 2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4290 -2.9019 3.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0536 -3.8739 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1174 -1.9876 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1189 -3.4411 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8625 1.0297 3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8047 1.7922 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4999 0.9368 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5749 0.2021 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0161 1.8140 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1684 4.7780 3.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1430 4.5941 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5222 6.6068 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1989 6.5194 1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9768 8.1037 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9463 6.8660 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5262 8.2599 -2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6584 2.6411 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0814 3.5477 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8089 5.7683 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2252 6.3929 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6823 5.9188 3.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2625 4.7479 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3442 2.2159 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4992 2.6544 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8755 2.7278 -3.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9006 2.7872 -3.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1793 4.1595 -3.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 0.5032 -1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8471 1.0523 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 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
21 22 1 0 0 0 0
21 23 2 0 0 0 0
19 24 1 0 0 0 0
24 25 2 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 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
27 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
39 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
47 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
53 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
62 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
68 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 14 1 0 0 0 0
35 29 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 0 0 0 0
2 79 1 0 0 0 0
3 80 1 0 0 0 0
3 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 0 0 0 0
6 87 1 0 0 0 0
7 88 1 0 0 0 0
7 89 1 0 0 0 0
8 90 1 0 0 0 0
8 91 1 0 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 0 0 0 0
10 95 1 0 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
13100 1 0 0 0 0
13101 1 0 0 0 0
14102 1 1 0 0 0
15103 1 0 0 0 0
15104 1 0 0 0 0
18105 1 0 0 0 0
19106 1 6 0 0 0
20107 1 0 0 0 0
20108 1 0 0 0 0
22109 1 0 0 0 0
22110 1 0 0 0 0
26111 1 0 0 0 0
27112 1 1 0 0 0
28113 1 0 0 0 0
28114 1 0 0 0 0
30115 1 0 0 0 0
31116 1 0 0 0 0
33117 1 0 0 0 0
34118 1 0 0 0 0
35119 1 0 0 0 0
38120 1 0 0 0 0
39121 1 1 0 0 0
40122 1 0 0 0 0
40123 1 0 0 0 0
42124 1 0 0 0 0
42125 1 0 0 0 0
46126 1 0 0 0 0
47127 1 6 0 0 0
48128 1 0 0 0 0
48129 1 0 0 0 0
49130 1 0 0 0 0
52131 1 0 0 0 0
53132 1 6 0 0 0
54133 1 0 0 0 0
54134 1 0 0 0 0
55135 1 0 0 0 0
55136 1 0 0 0 0
58137 1 0 0 0 0
61138 1 0 0 0 0
62139 1 1 0 0 0
63140 1 0 0 0 0
63141 1 0 0 0 0
64142 1 0 0 0 0
67143 1 0 0 0 0
68144 1 1 0 0 0
69145 1 1 0 0 0
70146 1 0 0 0 0
70147 1 0 0 0 0
70148 1 0 0 0 0
71149 1 0 0 0 0
74150 1 0 0 0 0
M END
3D MOL for NP0023016 (Bacillomycin Lc 4)
RDKit 3D
150151 0 0 0 0 0 0 0 0999 V2000
12.3210 2.9906 1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3961 1.7718 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1051 0.5605 1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4945 -0.7672 1.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0399 -1.3974 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8982 -0.6977 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4870 -1.5054 -1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4702 -0.9626 -2.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1122 -0.5854 -2.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9312 0.5670 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4561 0.8648 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8016 -0.2314 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3768 -0.0707 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3652 0.0179 -0.7789 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3084 -1.2022 -1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0447 -2.4630 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9008 -2.8292 -0.0906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9555 -3.3340 -1.1509 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4684 -2.9606 -1.0894 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1042 -3.4984 -2.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0695 -4.9304 -2.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5389 -5.9329 -1.7212 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5815 -5.3676 -3.6371 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0268 -3.2618 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4354 -2.4989 1.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9716 -4.1139 0.7261 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4166 -4.1884 0.6844 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7396 -5.5301 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1462 -5.8631 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8839 -5.6716 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2176 -6.0039 -1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8428 -6.5498 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1802 -6.8777 -0.4014 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1566 -6.7594 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8405 -6.4187 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1266 -3.0365 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4155 -2.9727 -1.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5488 -1.9177 0.9668 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9499 -1.9844 2.3270 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1962 -2.8224 2.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3786 -2.3095 1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5649 -2.5863 0.4072 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2668 -1.6153 2.3415 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0282 -0.7005 3.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4257 -0.8798 4.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7594 0.6003 2.6694 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4405 1.5486 1.8247 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7362 1.0444 1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2343 2.1010 0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7227 2.8196 2.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4008 2.6281 3.6571 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3510 4.1102 2.2847 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1795 4.7442 0.9870 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1368 6.2654 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9603 7.0044 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0309 6.8225 -1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0545 6.1472 -1.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8820 7.4869 -2.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0878 4.2016 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3710 4.1905 -1.1036 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8211 3.7039 0.5221 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6536 4.3382 1.0469 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8426 5.4603 2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5163 5.1148 3.1607 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7470 4.8313 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1118 5.9237 -0.5636 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3918 4.1954 -0.5304 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5171 2.7702 -0.8620 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4495 2.3776 -1.9479 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1054 3.0676 -3.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2802 1.0172 -2.1978 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8849 2.4574 -1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6649 3.4632 -1.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3935 1.1776 -1.6267 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9573 2.7077 2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9737 3.1664 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6584 3.8328 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2440 1.8608 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4509 1.9400 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4290 0.7359 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1226 0.5263 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1866 -1.5389 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6069 -0.7101 2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6997 -2.4584 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8781 -1.4226 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0937 0.2994 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0608 -0.7587 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4053 -1.7523 -2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1823 -2.5369 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4064 -1.7129 -3.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9475 -0.0745 -3.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7091 -1.5176 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4954 -0.4736 -2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3060 1.4759 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4274 0.4951 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5330 1.7766 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9696 1.2351 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0162 -1.1869 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3654 -0.3521 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3100 0.9000 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0557 -0.8361 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3607 0.0515 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2886 -1.2363 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5639 -0.9810 -2.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1434 -4.3650 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4666 -1.8354 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5352 -3.0346 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1379 -3.1085 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2974 -6.4830 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9201 -6.1809 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5877 -4.9524 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7598 -4.3542 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2681 -5.6579 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2322 -6.3580 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3710 -5.2485 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6898 -5.8112 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8457 -6.1504 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6988 -7.1906 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3123 -6.5946 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5458 -0.9937 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1310 -2.6384 2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4290 -2.9019 3.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0536 -3.8739 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8047 1.7922 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5222 6.6068 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9463 6.8660 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2625 4.7479 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3442 2.2159 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8755 2.7278 -3.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1793 4.1595 -3.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 0.5032 -1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8471 1.0523 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 2 0
19 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
32 34 1 0
34 35 2 0
27 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 2 0
39 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
47 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
53 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
62 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
69 71 1 0
68 72 1 0
72 73 2 0
72 74 1 0
74 14 1 0
35 29 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 0
2 79 1 0
3 80 1 0
3 81 1 0
4 82 1 0
4 83 1 0
5 84 1 0
5 85 1 0
6 86 1 0
6 87 1 0
7 88 1 0
7 89 1 0
8 90 1 0
8 91 1 0
9 92 1 0
9 93 1 0
10 94 1 0
10 95 1 0
11 96 1 0
11 97 1 0
12 98 1 0
12 99 1 0
13100 1 0
13101 1 0
14102 1 1
15103 1 0
15104 1 0
18105 1 0
19106 1 6
20107 1 0
20108 1 0
22109 1 0
22110 1 0
26111 1 0
27112 1 1
28113 1 0
28114 1 0
30115 1 0
31116 1 0
33117 1 0
34118 1 0
35119 1 0
38120 1 0
39121 1 1
40122 1 0
40123 1 0
42124 1 0
42125 1 0
46126 1 0
47127 1 6
48128 1 0
48129 1 0
49130 1 0
52131 1 0
53132 1 6
54133 1 0
54134 1 0
55135 1 0
55136 1 0
58137 1 0
61138 1 0
62139 1 1
63140 1 0
63141 1 0
64142 1 0
67143 1 0
68144 1 1
69145 1 1
70146 1 0
70147 1 0
70148 1 0
71149 1 0
74150 1 0
M END
3D SDF for NP0023016 (Bacillomycin Lc 4)
Mrv1652307042108133D
150151 0 0 0 0 999 V2000
12.3210 2.9906 1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3961 1.7718 1.1441 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1051 0.5605 1.5849 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4945 -0.7672 1.5504 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0399 -1.3974 0.3126 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8982 -0.6977 -0.3807 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4870 -1.5054 -1.5817 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4702 -0.9626 -2.4775 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1122 -0.5854 -2.0405 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9312 0.5670 -1.1435 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4561 0.8648 -0.8162 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8016 -0.2314 -0.0779 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3768 -0.0707 0.2870 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3652 0.0179 -0.7789 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3084 -1.2022 -1.6773 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0447 -2.4630 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9008 -2.8292 -0.0906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9555 -3.3340 -1.1509 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4684 -2.9606 -1.0894 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1042 -3.4984 -2.2938 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0695 -4.9304 -2.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5389 -5.9329 -1.7212 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5815 -5.3676 -3.6371 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0268 -3.2618 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4354 -2.4989 1.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9716 -4.1139 0.7261 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4166 -4.1884 0.6844 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7396 -5.5301 0.0727 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1462 -5.8631 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8839 -5.6716 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2176 -6.0039 -1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.1802 -6.8777 -0.4014 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1566 -6.7594 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8405 -6.4187 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4155 -2.9727 -1.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5488 -1.9177 0.9668 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9499 -1.9844 2.3270 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1962 -2.8224 2.5305 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3786 -2.3095 1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5649 -2.5863 0.4072 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2668 -1.6153 2.3415 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0282 -0.7005 3.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4257 -0.8798 4.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7594 0.6003 2.6694 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4405 1.5486 1.8247 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7362 1.0444 1.2419 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2343 2.1010 0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7227 2.8196 2.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4008 2.6281 3.6571 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3510 4.1102 2.2847 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1795 4.7442 0.9870 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1368 6.2654 1.1432 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9603 7.0044 -0.1303 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0309 6.8225 -1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0545 6.1472 -1.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8820 7.4869 -2.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0878 4.2016 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3710 4.1905 -1.1036 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8211 3.7039 0.5221 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6536 4.3382 1.0469 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8426 5.4603 2.0017 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5163 5.1148 3.1607 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7470 4.8313 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1118 5.9237 -0.5636 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3918 4.1954 -0.5304 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5171 2.7702 -0.8620 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4495 2.3776 -1.9479 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1054 3.0676 -3.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2802 1.0172 -2.1978 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8849 2.4574 -1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6649 3.4632 -1.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3935 1.1776 -1.6267 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9573 2.7077 2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9737 3.1664 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6584 3.8328 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2440 1.8608 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4509 1.9400 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4290 0.7359 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1226 0.5263 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1866 -1.5389 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6069 -0.7101 2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6997 -2.4584 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8781 -1.4226 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0937 0.2994 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0608 -0.7587 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4053 -1.7523 -2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1823 -2.5369 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4064 -1.7129 -3.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9475 -0.0745 -3.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7091 -1.5176 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4954 -0.4736 -2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3060 1.4759 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4274 0.4951 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5330 1.7766 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9696 1.2351 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0162 -1.1869 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3654 -0.3521 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3100 0.9000 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0557 -0.8361 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3607 0.0515 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2886 -1.2363 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5639 -0.9810 -2.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1434 -4.3650 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4666 -1.8354 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5352 -3.0346 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1379 -3.1085 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2974 -6.4830 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9201 -6.1809 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5877 -4.9524 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7598 -4.3542 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2322 -6.3580 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5458 -0.9937 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1189 -3.4411 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8625 1.0297 3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8047 1.7922 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4999 0.9368 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5749 0.2021 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0161 1.8140 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1684 4.7780 3.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1430 4.5941 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5222 6.6068 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1989 6.5194 1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9768 8.1037 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9463 6.8660 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5262 8.2599 -2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6584 2.6411 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0814 3.5477 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2252 6.3929 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6823 5.9188 3.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2625 4.7479 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3442 2.2159 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4992 2.6544 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8755 2.7278 -3.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1793 4.1595 -3.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 0.5032 -1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8471 1.0523 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 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
21 22 1 0 0 0 0
21 23 2 0 0 0 0
19 24 1 0 0 0 0
24 25 2 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 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
27 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
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41 43 2 0 0 0 0
39 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
47 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
53 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
62 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
68 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 14 1 0 0 0 0
35 29 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 0 0 0 0
2 79 1 0 0 0 0
3 80 1 0 0 0 0
3 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 0 0 0 0
6 87 1 0 0 0 0
7 88 1 0 0 0 0
7 89 1 0 0 0 0
8 90 1 0 0 0 0
8 91 1 0 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 0 0 0 0
10 95 1 0 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
13100 1 0 0 0 0
13101 1 0 0 0 0
14102 1 1 0 0 0
15103 1 0 0 0 0
15104 1 0 0 0 0
18105 1 0 0 0 0
19106 1 6 0 0 0
20107 1 0 0 0 0
20108 1 0 0 0 0
22109 1 0 0 0 0
22110 1 0 0 0 0
26111 1 0 0 0 0
27112 1 1 0 0 0
28113 1 0 0 0 0
28114 1 0 0 0 0
30115 1 0 0 0 0
31116 1 0 0 0 0
33117 1 0 0 0 0
34118 1 0 0 0 0
35119 1 0 0 0 0
38120 1 0 0 0 0
39121 1 1 0 0 0
40122 1 0 0 0 0
40123 1 0 0 0 0
42124 1 0 0 0 0
42125 1 0 0 0 0
46126 1 0 0 0 0
47127 1 6 0 0 0
48128 1 0 0 0 0
48129 1 0 0 0 0
49130 1 0 0 0 0
52131 1 0 0 0 0
53132 1 6 0 0 0
54133 1 0 0 0 0
54134 1 0 0 0 0
55135 1 0 0 0 0
55136 1 0 0 0 0
58137 1 0 0 0 0
61138 1 0 0 0 0
62139 1 1 0 0 0
63140 1 0 0 0 0
63141 1 0 0 0 0
64142 1 0 0 0 0
67143 1 0 0 0 0
68144 1 1 0 0 0
69145 1 1 0 0 0
70146 1 0 0 0 0
70147 1 0 0 0 0
70148 1 0 0 0 0
71149 1 0 0 0 0
74150 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023016
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H76N10O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-29-22-39(65)52-33(23-37(49)63)44(70)54-32(21-28-15-17-30(62)18-16-28)43(69)55-34(24-38(50)64)45(71)57-35(25-59)46(72)53-31(19-20-40(66)67)42(68)56-36(26-60)47(73)58-41(27(2)61)48(74)51-29/h15-18,27,29,31-36,41,59-62H,3-14,19-26H2,1-2H3,(H2,49,63)(H2,50,64)(H,51,74)(H,52,65)(H,53,72)(H,54,70)(H,55,69)(H,56,68)(H,57,71)(H,58,73)(H,66,67)/t27-,29-,31+,32-,33+,34-,35+,36-,41+/m1/s1
> <INCHI_KEY>
MODRPYAUULXEJF-HQUCUAQHSA-N
> <FORMULA>
C48H76N10O16
> <MOLECULAR_WEIGHT>
1049.19
> <EXACT_MASS>
1048.544076407
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
109.0590787517598
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3S,6R,9S,12S,15R,18R,21S,25R)-15,21-bis(carbamoylmethyl)-3-[(1R)-1-hydroxyethyl]-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-25-tridecyl-1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]propanoic acid
> <ALOGPS_LOGP>
-0.00
> <JCHEM_LOGP>
-3.416604331666668
> <ALOGPS_LOGS>
-4.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.49376415169612
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.878132094281905
> <JCHEM_PKA_STRONGEST_BASIC>
-5.95833158675923
> <JCHEM_POLAR_SURFACE_AREA>
437.19999999999993
> <JCHEM_REFRACTIVITY>
260.2939000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.08e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6R,9S,12S,15R,18R,21S,25R)-15,21-bis(carbamoylmethyl)-3-[(1R)-1-hydroxyethyl]-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-25-tridecyl-1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023016 (Bacillomycin Lc 4)
RDKit 3D
150151 0 0 0 0 0 0 0 0999 V2000
12.3210 2.9906 1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3961 1.7718 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1051 0.5605 1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4945 -0.7672 1.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0399 -1.3974 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8982 -0.6977 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4870 -1.5054 -1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4702 -0.9626 -2.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1122 -0.5854 -2.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9312 0.5670 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4561 0.8648 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8016 -0.2314 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3768 -0.0707 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3652 0.0179 -0.7789 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3084 -1.2022 -1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0447 -2.4630 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9008 -2.8292 -0.0906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9555 -3.3340 -1.1509 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4684 -2.9606 -1.0894 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1042 -3.4984 -2.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0695 -4.9304 -2.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5389 -5.9329 -1.7212 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5815 -5.3676 -3.6371 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0268 -3.2618 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4354 -2.4989 1.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9716 -4.1139 0.7261 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4166 -4.1884 0.6844 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7396 -5.5301 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1462 -5.8631 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8839 -5.6716 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2176 -6.0039 -1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8428 -6.5498 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1802 -6.8777 -0.4014 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1566 -6.7594 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8405 -6.4187 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1266 -3.0365 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4155 -2.9727 -1.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5488 -1.9177 0.9668 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9499 -1.9844 2.3270 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1962 -2.8224 2.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3786 -2.3095 1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5649 -2.5863 0.4072 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2668 -1.6153 2.3415 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0282 -0.7005 3.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4257 -0.8798 4.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7594 0.6003 2.6694 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4405 1.5486 1.8247 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7362 1.0444 1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2343 2.1010 0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7227 2.8196 2.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4008 2.6281 3.6571 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3510 4.1102 2.2847 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1795 4.7442 0.9870 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1368 6.2654 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9603 7.0044 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0309 6.8225 -1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0545 6.1472 -1.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8820 7.4869 -2.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0878 4.2016 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3710 4.1905 -1.1036 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8211 3.7039 0.5221 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6536 4.3382 1.0469 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8426 5.4603 2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5163 5.1148 3.1607 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7470 4.8313 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1118 5.9237 -0.5636 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3918 4.1954 -0.5304 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5171 2.7702 -0.8620 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4495 2.3776 -1.9479 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1054 3.0676 -3.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2802 1.0172 -2.1978 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8849 2.4574 -1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6649 3.4632 -1.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3935 1.1776 -1.6267 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9573 2.7077 2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9737 3.1664 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6584 3.8328 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2440 1.8608 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4509 1.9400 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4290 0.7359 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1226 0.5263 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1866 -1.5389 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6069 -0.7101 2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6997 -2.4584 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8781 -1.4226 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0937 0.2994 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0608 -0.7587 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4053 -1.7523 -2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1823 -2.5369 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4064 -1.7129 -3.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9475 -0.0745 -3.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7091 -1.5176 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4954 -0.4736 -2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3060 1.4759 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4274 0.4951 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5330 1.7766 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9696 1.2351 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0162 -1.1869 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3654 -0.3521 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3100 0.9000 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0557 -0.8361 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3607 0.0515 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2886 -1.2363 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5639 -0.9810 -2.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1434 -4.3650 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4666 -1.8354 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5352 -3.0346 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1379 -3.1085 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2974 -6.4830 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9201 -6.1809 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5877 -4.9524 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7598 -4.3542 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2681 -5.6579 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2322 -6.3580 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3710 -5.2485 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6898 -5.8112 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8457 -6.1504 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6988 -7.1906 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3123 -6.5946 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5458 -0.9937 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1310 -2.6384 2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4290 -2.9019 3.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0536 -3.8739 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1174 -1.9876 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1189 -3.4411 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8625 1.0297 3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8047 1.7922 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4999 0.9368 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5749 0.2021 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0161 1.8140 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1684 4.7780 3.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1430 4.5941 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5222 6.6068 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1989 6.5194 1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9768 8.1037 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9463 6.8660 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5262 8.2599 -2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6584 2.6411 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0814 3.5477 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8089 5.7683 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2252 6.3929 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6823 5.9188 3.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2625 4.7479 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3442 2.2159 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4992 2.6544 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8755 2.7278 -3.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9006 2.7872 -3.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1793 4.1595 -3.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 0.5032 -1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8471 1.0523 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 2 0
19 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
32 34 1 0
34 35 2 0
27 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 2 0
39 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
47 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
53 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
62 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
69 71 1 0
68 72 1 0
72 73 2 0
72 74 1 0
74 14 1 0
35 29 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 0
2 79 1 0
3 80 1 0
3 81 1 0
4 82 1 0
4 83 1 0
5 84 1 0
5 85 1 0
6 86 1 0
6 87 1 0
7 88 1 0
7 89 1 0
8 90 1 0
8 91 1 0
9 92 1 0
9 93 1 0
10 94 1 0
10 95 1 0
11 96 1 0
11 97 1 0
12 98 1 0
12 99 1 0
13100 1 0
13101 1 0
14102 1 1
15103 1 0
15104 1 0
18105 1 0
19106 1 6
20107 1 0
20108 1 0
22109 1 0
22110 1 0
26111 1 0
27112 1 1
28113 1 0
28114 1 0
30115 1 0
31116 1 0
33117 1 0
34118 1 0
35119 1 0
38120 1 0
39121 1 1
40122 1 0
40123 1 0
42124 1 0
42125 1 0
46126 1 0
47127 1 6
48128 1 0
48129 1 0
49130 1 0
52131 1 0
53132 1 6
54133 1 0
54134 1 0
55135 1 0
55136 1 0
58137 1 0
61138 1 0
62139 1 1
63140 1 0
63141 1 0
64142 1 0
67143 1 0
68144 1 1
69145 1 1
70146 1 0
70147 1 0
70148 1 0
71149 1 0
74150 1 0
M END
PDB for NP0023016 (Bacillomycin Lc 4)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 12.321 2.991 1.434 0.00 0.00 C+0 HETATM 2 C UNK 0 11.396 1.772 1.144 0.00 0.00 C+0 HETATM 3 C UNK 0 12.105 0.561 1.585 0.00 0.00 C+0 HETATM 4 C UNK 0 11.495 -0.767 1.550 0.00 0.00 C+0 HETATM 5 C UNK 0 11.040 -1.397 0.313 0.00 0.00 C+0 HETATM 6 C UNK 0 9.898 -0.698 -0.381 0.00 0.00 C+0 HETATM 7 C UNK 0 9.487 -1.505 -1.582 0.00 0.00 C+0 HETATM 8 C UNK 0 8.470 -0.963 -2.478 0.00 0.00 C+0 HETATM 9 C UNK 0 7.112 -0.585 -2.041 0.00 0.00 C+0 HETATM 10 C UNK 0 6.931 0.567 -1.143 0.00 0.00 C+0 HETATM 11 C UNK 0 5.456 0.865 -0.816 0.00 0.00 C+0 HETATM 12 C UNK 0 4.802 -0.231 -0.078 0.00 0.00 C+0 HETATM 13 C UNK 0 3.377 -0.071 0.287 0.00 0.00 C+0 HETATM 14 C UNK 0 2.365 0.018 -0.779 0.00 0.00 C+0 HETATM 15 C UNK 0 2.308 -1.202 -1.677 0.00 0.00 C+0 HETATM 16 C UNK 0 2.045 -2.463 -0.974 0.00 0.00 C+0 HETATM 17 O UNK 0 2.901 -2.829 -0.091 0.00 0.00 O+0 HETATM 18 N UNK 0 0.956 -3.334 -1.151 0.00 0.00 N+0 HETATM 19 C UNK 0 -0.468 -2.961 -1.089 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.104 -3.498 -2.294 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.069 -4.930 -2.541 0.00 0.00 C+0 HETATM 22 N UNK 0 -0.539 -5.933 -1.721 0.00 0.00 N+0 HETATM 23 O UNK 0 -1.581 -5.368 -3.637 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.027 -3.262 0.234 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.435 -2.499 1.127 0.00 0.00 O+0 HETATM 26 N UNK 0 -1.972 -4.114 0.726 0.00 0.00 N+0 HETATM 27 C UNK 0 -3.417 -4.188 0.684 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.740 -5.530 0.073 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.146 -5.863 -0.094 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.884 -5.672 -1.258 0.00 0.00 C+0 HETATM 31 C UNK 0 -7.218 -6.004 -1.368 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.843 -6.550 -0.275 0.00 0.00 C+0 HETATM 33 O UNK 0 -9.180 -6.878 -0.401 0.00 0.00 O+0 HETATM 34 C UNK 0 -7.157 -6.759 0.899 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.840 -6.419 0.971 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.127 -3.037 0.179 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.415 -2.973 -1.038 0.00 0.00 O+0 HETATM 38 N UNK 0 -4.549 -1.918 0.967 0.00 0.00 N+0 HETATM 39 C UNK 0 -4.950 -1.984 2.327 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.196 -2.822 2.531 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.379 -2.309 1.797 0.00 0.00 C+0 HETATM 42 N UNK 0 -7.565 -2.586 0.407 0.00 0.00 N+0 HETATM 43 O UNK 0 -8.267 -1.615 2.341 0.00 0.00 O+0 HETATM 44 C UNK 0 -5.028 -0.701 3.057 0.00 0.00 C+0 HETATM 45 O UNK 0 -5.426 -0.880 4.292 0.00 0.00 O+0 HETATM 46 N UNK 0 -4.759 0.600 2.669 0.00 0.00 N+0 HETATM 47 C UNK 0 -5.441 1.549 1.825 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.736 1.044 1.242 0.00 0.00 C+0 HETATM 49 O UNK 0 -7.234 2.101 0.442 0.00 0.00 O+0 HETATM 50 C UNK 0 -5.723 2.820 2.589 0.00 0.00 C+0 HETATM 51 O UNK 0 -6.401 2.628 3.657 0.00 0.00 O+0 HETATM 52 N UNK 0 -5.351 4.110 2.285 0.00 0.00 N+0 HETATM 53 C UNK 0 -5.180 4.744 0.987 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.137 6.265 1.143 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.960 7.004 -0.130 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.031 6.822 -1.129 0.00 0.00 C+0 HETATM 57 O UNK 0 -7.054 6.147 -1.004 0.00 0.00 O+0 HETATM 58 O UNK 0 -5.882 7.487 -2.369 0.00 0.00 O+0 HETATM 59 C UNK 0 -4.088 4.202 0.169 0.00 0.00 C+0 HETATM 60 O UNK 0 -4.371 4.191 -1.104 0.00 0.00 O+0 HETATM 61 N UNK 0 -2.821 3.704 0.522 0.00 0.00 N+0 HETATM 62 C UNK 0 -1.654 4.338 1.047 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.843 5.460 2.002 0.00 0.00 C+0 HETATM 64 O UNK 0 -2.516 5.115 3.161 0.00 0.00 O+0 HETATM 65 C UNK 0 -0.747 4.831 -0.062 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.112 5.924 -0.564 0.00 0.00 O+0 HETATM 67 N UNK 0 0.392 4.195 -0.530 0.00 0.00 N+0 HETATM 68 C UNK 0 0.517 2.770 -0.862 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.450 2.378 -1.948 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.105 3.068 -3.268 0.00 0.00 C+0 HETATM 71 O UNK 0 -0.280 1.017 -2.198 0.00 0.00 O+0 HETATM 72 C UNK 0 1.885 2.457 -1.335 0.00 0.00 C+0 HETATM 73 O UNK 0 2.665 3.463 -1.486 0.00 0.00 O+0 HETATM 74 N UNK 0 2.393 1.178 -1.627 0.00 0.00 N+0 HETATM 75 H UNK 0 12.957 2.708 2.303 0.00 0.00 H+0 HETATM 76 H UNK 0 12.974 3.166 0.569 0.00 0.00 H+0 HETATM 77 H UNK 0 11.658 3.833 1.696 0.00 0.00 H+0 HETATM 78 H UNK 0 11.244 1.861 0.035 0.00 0.00 H+0 HETATM 79 H UNK 0 10.451 1.940 1.652 0.00 0.00 H+0 HETATM 80 H UNK 0 12.429 0.736 2.681 0.00 0.00 H+0 HETATM 81 H UNK 0 13.123 0.526 1.037 0.00 0.00 H+0 HETATM 82 H UNK 0 12.187 -1.539 2.072 0.00 0.00 H+0 HETATM 83 H UNK 0 10.607 -0.710 2.299 0.00 0.00 H+0 HETATM 84 H UNK 0 10.700 -2.458 0.468 0.00 0.00 H+0 HETATM 85 H UNK 0 11.878 -1.423 -0.463 0.00 0.00 H+0 HETATM 86 H UNK 0 10.094 0.299 -0.688 0.00 0.00 H+0 HETATM 87 H UNK 0 9.061 -0.759 0.389 0.00 0.00 H+0 HETATM 88 H UNK 0 10.405 -1.752 -2.193 0.00 0.00 H+0 HETATM 89 H UNK 0 9.182 -2.537 -1.181 0.00 0.00 H+0 HETATM 90 H UNK 0 8.406 -1.713 -3.356 0.00 0.00 H+0 HETATM 91 H UNK 0 8.947 -0.075 -3.029 0.00 0.00 H+0 HETATM 92 H UNK 0 6.709 -1.518 -1.507 0.00 0.00 H+0 HETATM 93 H UNK 0 6.495 -0.474 -2.997 0.00 0.00 H+0 HETATM 94 H UNK 0 7.306 1.476 -1.684 0.00 0.00 H+0 HETATM 95 H UNK 0 7.427 0.495 -0.175 0.00 0.00 H+0 HETATM 96 H UNK 0 5.533 1.777 -0.144 0.00 0.00 H+0 HETATM 97 H UNK 0 4.970 1.235 -1.717 0.00 0.00 H+0 HETATM 98 H UNK 0 5.016 -1.187 -0.605 0.00 0.00 H+0 HETATM 99 H UNK 0 5.365 -0.352 0.898 0.00 0.00 H+0 HETATM 100 H UNK 0 3.310 0.900 0.868 0.00 0.00 H+0 HETATM 101 H UNK 0 3.056 -0.836 1.034 0.00 0.00 H+0 HETATM 102 H UNK 0 1.361 0.052 -0.263 0.00 0.00 H+0 HETATM 103 H UNK 0 3.289 -1.236 -2.238 0.00 0.00 H+0 HETATM 104 H UNK 0 1.564 -0.981 -2.467 0.00 0.00 H+0 HETATM 105 H UNK 0 1.143 -4.365 -1.348 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.467 -1.835 -1.196 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.535 -3.035 -3.170 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.138 -3.108 -2.472 0.00 0.00 H+0 HETATM 109 H UNK 0 0.297 -6.483 -2.049 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.920 -6.181 -0.791 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.588 -4.952 1.307 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.760 -4.354 1.788 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.268 -5.658 -0.948 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.232 -6.358 0.661 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.371 -5.248 -2.115 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.690 -5.811 -2.321 0.00 0.00 H+0 HETATM 117 H UNK 0 -9.846 -6.150 -0.158 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.699 -7.191 1.726 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.312 -6.595 1.912 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.546 -0.994 0.481 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.131 -2.638 2.812 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.429 -2.902 3.637 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.054 -3.874 2.224 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.117 -1.988 -0.234 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.119 -3.441 0.025 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.862 1.030 3.083 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.805 1.792 0.954 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.500 0.937 2.045 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.575 0.202 0.601 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.016 1.814 -0.100 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.168 4.778 3.108 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.143 4.594 0.385 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.522 6.607 1.973 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.199 6.519 1.483 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.977 8.104 0.132 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.946 6.866 -0.584 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.526 8.260 -2.573 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.658 2.641 0.355 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.081 3.548 1.638 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.809 5.768 2.362 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.225 6.393 1.525 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.682 5.919 3.712 0.00 0.00 H+0 HETATM 143 H UNK 0 1.262 4.748 -0.680 0.00 0.00 H+0 HETATM 144 H UNK 0 0.344 2.216 0.076 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.499 2.654 -1.742 0.00 0.00 H+0 HETATM 146 H UNK 0 0.876 2.728 -3.660 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.901 2.787 -3.987 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.179 4.160 -3.139 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.897 0.503 -1.588 0.00 0.00 H+0 HETATM 150 H UNK 0 2.847 1.052 -2.586 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 78 79 CONECT 3 2 4 80 81 CONECT 4 3 5 82 83 CONECT 5 4 6 84 85 CONECT 6 5 7 86 87 CONECT 7 6 8 88 89 CONECT 8 7 9 90 91 CONECT 9 8 10 92 93 CONECT 10 9 11 94 95 CONECT 11 10 12 96 97 CONECT 12 11 13 98 99 CONECT 13 12 14 100 101 CONECT 14 13 15 74 102 CONECT 15 14 16 103 104 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 105 CONECT 19 18 20 24 106 CONECT 20 19 21 107 108 CONECT 21 20 22 23 CONECT 22 21 109 110 CONECT 23 21 CONECT 24 19 25 26 CONECT 25 24 CONECT 26 24 27 111 CONECT 27 26 28 36 112 CONECT 28 27 29 113 114 CONECT 29 28 30 35 CONECT 30 29 31 115 CONECT 31 30 32 116 CONECT 32 31 33 34 CONECT 33 32 117 CONECT 34 32 35 118 CONECT 35 34 29 119 CONECT 36 27 37 38 CONECT 37 36 CONECT 38 36 39 120 CONECT 39 38 40 44 121 CONECT 40 39 41 122 123 CONECT 41 40 42 43 CONECT 42 41 124 125 CONECT 43 41 CONECT 44 39 45 46 CONECT 45 44 CONECT 46 44 47 126 CONECT 47 46 48 50 127 CONECT 48 47 49 128 129 CONECT 49 48 130 CONECT 50 47 51 52 CONECT 51 50 CONECT 52 50 53 131 CONECT 53 52 54 59 132 CONECT 54 53 55 133 134 CONECT 55 54 56 135 136 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 137 CONECT 59 53 60 61 CONECT 60 59 CONECT 61 59 62 138 CONECT 62 61 63 65 139 CONECT 63 62 64 140 141 CONECT 64 63 142 CONECT 65 62 66 67 CONECT 66 65 CONECT 67 65 68 143 CONECT 68 67 69 72 144 CONECT 69 68 70 71 145 CONECT 70 69 146 147 148 CONECT 71 69 149 CONECT 72 68 73 74 CONECT 73 72 CONECT 74 72 14 150 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 2 CONECT 80 3 CONECT 81 3 CONECT 82 4 CONECT 83 4 CONECT 84 5 CONECT 85 5 CONECT 86 6 CONECT 87 6 CONECT 88 7 CONECT 89 7 CONECT 90 8 CONECT 91 8 CONECT 92 9 CONECT 93 9 CONECT 94 10 CONECT 95 10 CONECT 96 11 CONECT 97 11 CONECT 98 12 CONECT 99 12 CONECT 100 13 CONECT 101 13 CONECT 102 14 CONECT 103 15 CONECT 104 15 CONECT 105 18 CONECT 106 19 CONECT 107 20 CONECT 108 20 CONECT 109 22 CONECT 110 22 CONECT 111 26 CONECT 112 27 CONECT 113 28 CONECT 114 28 CONECT 115 30 CONECT 116 31 CONECT 117 33 CONECT 118 34 CONECT 119 35 CONECT 120 38 CONECT 121 39 CONECT 122 40 CONECT 123 40 CONECT 124 42 CONECT 125 42 CONECT 126 46 CONECT 127 47 CONECT 128 48 CONECT 129 48 CONECT 130 49 CONECT 131 52 CONECT 132 53 CONECT 133 54 CONECT 134 54 CONECT 135 55 CONECT 136 55 CONECT 137 58 CONECT 138 61 CONECT 139 62 CONECT 140 63 CONECT 141 63 CONECT 142 64 CONECT 143 67 CONECT 144 68 CONECT 145 69 CONECT 146 70 CONECT 147 70 CONECT 148 70 CONECT 149 71 CONECT 150 74 MASTER 0 0 0 0 0 0 0 0 150 0 302 0 END SMILES for NP0023016 (Bacillomycin Lc 4)[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H] INCHI for NP0023016 (Bacillomycin Lc 4)InChI=1S/C48H76N10O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-29-22-39(65)52-33(23-37(49)63)44(70)54-32(21-28-15-17-30(62)18-16-28)43(69)55-34(24-38(50)64)45(71)57-35(25-59)46(72)53-31(19-20-40(66)67)42(68)56-36(26-60)47(73)58-41(27(2)61)48(74)51-29/h15-18,27,29,31-36,41,59-62H,3-14,19-26H2,1-2H3,(H2,49,63)(H2,50,64)(H,51,74)(H,52,65)(H,53,72)(H,54,70)(H,55,69)(H,56,68)(H,57,71)(H,58,73)(H,66,67)/t27-,29-,31+,32-,33+,34-,35+,36-,41+/m1/s1 3D Structure for NP0023016 (Bacillomycin Lc 4) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C48H76N10O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1049.1900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1048.54408 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3S,6R,9S,12S,15R,18R,21S,25R)-15,21-bis(carbamoylmethyl)-3-[(1R)-1-hydroxyethyl]-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-25-tridecyl-1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3S,6R,9S,12S,15R,18R,21S,25R)-15,21-bis(carbamoylmethyl)-3-[(1R)-1-hydroxyethyl]-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-25-tridecyl-1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H76N10O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-29-22-39(65)52-33(23-37(49)63)44(70)54-32(21-28-15-17-30(62)18-16-28)43(69)55-34(24-38(50)64)45(71)57-35(25-59)46(72)53-31(19-20-40(66)67)42(68)56-36(26-60)47(73)58-41(27(2)61)48(74)51-29/h15-18,27,29,31-36,41,59-62H,3-14,19-26H2,1-2H3,(H2,49,63)(H2,50,64)(H,51,74)(H,52,65)(H,53,72)(H,54,70)(H,55,69)(H,56,68)(H,57,71)(H,58,73)(H,66,67)/t27-,29-,31+,32-,33+,34-,35+,36-,41+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MODRPYAUULXEJF-HQUCUAQHSA-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 | NPA012006 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8971453 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10796146 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
