Showing NP-Card for Locillomycin B (NP0014398)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:34:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:17:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014398 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Locillomycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Locillomycin B is found in Bacillus. It was first documented in 2015 (PMID: 26162886). Based on a literature review very few articles have been published on Locillomycin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0014398 (Locillomycin B)
Mrv1652307042107013D
163164 0 0 0 0 999 V2000
13.7118 1.7003 1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7419 0.9942 0.5601 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4553 0.4763 -0.6311 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6284 -0.1943 -1.6432 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8864 -1.4241 -1.3706 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8168 -1.4824 -0.3563 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7033 -0.5003 -0.6107 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6302 -0.5955 0.4430 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0096 -1.9720 0.4868 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9398 -2.0823 1.5277 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8021 -1.1046 1.3021 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7500 -1.2650 2.3766 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5973 -0.3326 2.2405 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8254 -0.4415 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1520 -1.3376 0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7268 0.3798 0.6656 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0365 0.1941 -0.5841 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0449 1.3829 -1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1249 1.4746 -2.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1187 2.3846 -1.6487 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3870 3.4084 -0.7578 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4852 4.7402 -1.5442 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8645 5.1448 -2.0562 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7059 6.4281 -2.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8275 7.0719 -3.3613 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4251 6.9688 -2.9472 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3547 3.5945 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6021 3.7385 0.4289 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2529 3.6239 1.7660 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6660 3.7075 1.9835 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0295 3.3825 3.4064 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3511 4.3213 4.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5716 5.2328 3.9829 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5778 4.2096 5.7165 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1959 5.0531 1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3896 6.0477 1.6832 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5284 5.3262 1.3075 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5305 4.3015 0.9770 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8506 4.7416 1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8160 5.7203 2.3192 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1039 4.1885 1.1192 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5430 3.7640 -0.1703 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4431 4.8728 -1.2023 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9233 4.4335 -2.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7189 5.3680 -3.6149 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4808 3.3185 -2.7597 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8087 2.5575 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1785 2.7176 -1.7563 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7638 1.3088 -0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4710 0.8627 1.1256 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8327 0.3157 0.7567 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5675 -0.1381 1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7066 -0.6608 1.7843 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0701 -0.0187 3.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6461 -0.0996 1.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4562 0.1652 3.1534 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0590 -1.2645 1.4212 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6977 -2.3439 0.6897 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3478 -2.3525 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2569 -2.0102 -1.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0899 -2.7034 -1.2973 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3600 -3.9178 -1.0188 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2209 -5.1609 -1.0390 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4509 -6.4025 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8736 -7.1635 -1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1628 -8.3185 -1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0024 -8.7585 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2851 -9.9276 0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5806 -7.9980 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2875 -6.8500 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3696 -4.1100 -2.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8970 -4.1806 -3.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9846 -4.2117 -1.9934 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0954 -3.2942 -1.3432 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1583 -4.0414 -0.9376 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2363 -5.1682 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 -4.7098 -2.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7863 -2.1102 -2.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5512 -2.3047 -3.4060 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7487 -0.8351 -1.6954 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 -0.4415 -0.4176 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3175 0.3795 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6222 1.1039 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1726 1.8395 2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9161 2.6924 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2546 0.2180 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9889 1.7653 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3349 -0.1545 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9804 1.3855 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3308 -0.4337 -2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9439 0.5850 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6671 -2.2399 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4760 -1.7909 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3226 -2.5300 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1034 -1.5573 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1289 0.5218 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2975 -0.6852 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8724 0.1857 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0671 -0.3312 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7012 -2.3212 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8385 -2.6622 0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4045 -1.9453 2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5510 -3.1358 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4411 -1.2931 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2329 -0.0784 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4609 -2.3274 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2766 -0.9840 3.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0256 0.7108 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 -0.3925 3.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4581 1.1131 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 -0.6628 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3287 2.4582 -2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4574 3.1921 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1075 4.4951 -2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0285 5.4932 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6249 5.3032 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1574 4.3817 -2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1123 6.8563 -4.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3576 7.7566 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3618 3.5774 2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2177 2.9426 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1200 3.4514 3.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6965 2.3648 3.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9512 4.9449 6.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8315 6.3473 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5285 4.1034 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2052 3.3455 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7928 4.0959 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6163 3.4740 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3644 5.1544 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0539 5.7472 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4813 5.0771 -4.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8099 6.3813 -3.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1350 0.5607 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6764 1.7601 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4022 1.2267 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8366 -0.3718 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6959 0.2981 3.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0153 -1.4209 1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8033 -2.3480 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3933 -3.3368 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6169 -2.0224 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8602 -3.8994 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6957 -5.3150 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0503 -5.1493 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9770 -6.8587 -2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7046 -8.9279 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7912 -10.8146 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4387 -8.3676 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7403 -6.2622 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5401 -5.0760 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5151 -2.8888 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9264 -3.3989 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9233 -5.8279 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7981 -4.7205 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6820 -5.6824 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3870 -5.6806 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8796 -4.9621 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9546 -4.0336 -2.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1479 -1.3711 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7938 0.9992 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0548 0.8953 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9593 -0.3163 0.9562 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 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 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 2 0 0 0 0
21 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
30 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 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
44 46 2 0 0 0 0
42 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
50 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 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
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 2 0 0 0 0
62 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
74 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
81 17 1 0 0 0 0
70 64 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
2 86 1 0 0 0 0
2 87 1 0 0 0 0
3 88 1 0 0 0 0
3 89 1 0 0 0 0
4 90 1 0 0 0 0
4 91 1 0 0 0 0
5 92 1 0 0 0 0
5 93 1 0 0 0 0
6 94 1 0 0 0 0
6 95 1 0 0 0 0
7 96 1 0 0 0 0
7 97 1 0 0 0 0
8 98 1 0 0 0 0
8 99 1 0 0 0 0
9100 1 0 0 0 0
9101 1 0 0 0 0
10102 1 0 0 0 0
10103 1 0 0 0 0
11104 1 0 0 0 0
11105 1 0 0 0 0
12106 1 0 0 0 0
12107 1 0 0 0 0
13108 1 0 0 0 0
13109 1 0 0 0 0
16110 1 0 0 0 0
17111 1 6 0 0 0
20112 1 0 0 0 0
21113 1 1 0 0 0
22114 1 0 0 0 0
22115 1 0 0 0 0
23116 1 0 0 0 0
23117 1 0 0 0 0
25118 1 0 0 0 0
25119 1 0 0 0 0
29120 1 0 0 0 0
30121 1 6 0 0 0
31122 1 0 0 0 0
31123 1 0 0 0 0
34124 1 0 0 0 0
37125 1 0 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
41128 1 0 0 0 0
42129 1 1 0 0 0
43130 1 0 0 0 0
43131 1 0 0 0 0
45132 1 0 0 0 0
45133 1 0 0 0 0
49134 1 0 0 0 0
50135 1 1 0 0 0
51136 1 0 0 0 0
51137 1 0 0 0 0
54138 1 0 0 0 0
57139 1 0 0 0 0
58140 1 0 0 0 0
58141 1 0 0 0 0
61142 1 0 0 0 0
62143 1 1 0 0 0
63144 1 0 0 0 0
63145 1 0 0 0 0
65146 1 0 0 0 0
66147 1 0 0 0 0
68148 1 0 0 0 0
69149 1 0 0 0 0
70150 1 0 0 0 0
73151 1 0 0 0 0
74152 1 1 0 0 0
75153 1 1 0 0 0
76154 1 0 0 0 0
76155 1 0 0 0 0
76156 1 0 0 0 0
77157 1 0 0 0 0
77158 1 0 0 0 0
77159 1 0 0 0 0
81160 1 1 0 0 0
82161 1 0 0 0 0
82162 1 0 0 0 0
82163 1 0 0 0 0
M END
3D MOL for NP0014398 (Locillomycin B)
RDKit 3D
163164 0 0 0 0 0 0 0 0999 V2000
13.7118 1.7003 1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7419 0.9942 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4553 0.4763 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6284 -0.1943 -1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8864 -1.4241 -1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8168 -1.4824 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7033 -0.5003 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6302 -0.5955 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0096 -1.9720 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9398 -2.0823 1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8021 -1.1046 1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7500 -1.2650 2.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5973 -0.3326 2.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8254 -0.4415 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1520 -1.3376 0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7268 0.3798 0.6656 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0365 0.1941 -0.5841 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0449 1.3829 -1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1249 1.4746 -2.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1187 2.3846 -1.6487 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3870 3.4084 -0.7578 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4852 4.7402 -1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8645 5.1448 -2.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7059 6.4281 -2.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8275 7.0719 -3.3613 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4251 6.9688 -2.9472 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3547 3.5945 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6021 3.7385 0.4289 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2529 3.6239 1.7660 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6660 3.7075 1.9835 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0295 3.3825 3.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3511 4.3213 4.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5716 5.2328 3.9829 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5778 4.2096 5.7165 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1959 5.0531 1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3896 6.0477 1.6832 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5284 5.3262 1.3075 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5305 4.3015 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8506 4.7416 1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8160 5.7203 2.3192 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1039 4.1885 1.1192 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5430 3.7640 -0.1703 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4431 4.8728 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9233 4.4335 -2.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7189 5.3680 -3.6149 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4808 3.3185 -2.7597 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8087 2.5575 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1785 2.7176 -1.7563 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7638 1.3088 -0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4710 0.8627 1.1256 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8327 0.3157 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5675 -0.1381 1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7066 -0.6608 1.7843 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0701 -0.0187 3.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6461 -0.0996 1.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4562 0.1652 3.1534 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0590 -1.2645 1.4212 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6977 -2.3439 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3478 -2.3525 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2569 -2.0102 -1.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0899 -2.7034 -1.2973 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3600 -3.9178 -1.0188 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2209 -5.1609 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4509 -6.4025 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8736 -7.1635 -1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1628 -8.3185 -1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0024 -8.7585 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2851 -9.9276 0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5806 -7.9980 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2875 -6.8500 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3696 -4.1100 -2.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8970 -4.1806 -3.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9846 -4.2117 -1.9934 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0954 -3.2942 -1.3432 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1583 -4.0414 -0.9376 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2363 -5.1682 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 -4.7098 -2.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7863 -2.1102 -2.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5512 -2.3047 -3.4060 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7487 -0.8351 -1.6954 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 -0.4415 -0.4176 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3175 0.3795 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6222 1.1039 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1726 1.8395 2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9161 2.6924 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2546 0.2180 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9889 1.7653 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3349 -0.1545 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9804 1.3855 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3308 -0.4337 -2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9439 0.5850 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6671 -2.2399 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4760 -1.7909 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3226 -2.5300 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1034 -1.5573 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1289 0.5218 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2975 -0.6852 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8724 0.1857 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0671 -0.3312 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7012 -2.3212 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8385 -2.6622 0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4045 -1.9453 2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5510 -3.1358 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4411 -1.2931 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2329 -0.0784 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4609 -2.3274 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2766 -0.9840 3.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0256 0.7108 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 -0.3925 3.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4581 1.1131 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 -0.6628 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3287 2.4582 -2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4574 3.1921 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1075 4.4951 -2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0285 5.4932 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6249 5.3032 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1574 4.3817 -2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1123 6.8563 -4.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3576 7.7566 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3618 3.5774 2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2177 2.9426 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1200 3.4514 3.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6965 2.3648 3.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9512 4.9449 6.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8315 6.3473 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5285 4.1034 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2052 3.3455 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7928 4.0959 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6163 3.4740 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3644 5.1544 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0539 5.7472 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4813 5.0771 -4.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8099 6.3813 -3.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1350 0.5607 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6764 1.7601 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4022 1.2267 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8366 -0.3718 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6959 0.2981 3.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0153 -1.4209 1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8033 -2.3480 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3933 -3.3368 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6169 -2.0224 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8602 -3.8994 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6957 -5.3150 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0503 -5.1493 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9770 -6.8587 -2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7046 -8.9279 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7912 -10.8146 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4387 -8.3676 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7403 -6.2622 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5401 -5.0760 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5151 -2.8888 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9264 -3.3989 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9233 -5.8279 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7981 -4.7205 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6820 -5.6824 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3870 -5.6806 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8796 -4.9621 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9546 -4.0336 -2.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1479 -1.3711 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7938 0.9992 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0548 0.8953 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9593 -0.3163 0.9562 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 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 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 2 0
21 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
30 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
44 46 2 0
42 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
50 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
67 68 1 0
67 69 1 0
69 70 2 0
62 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
75 77 1 0
74 78 1 0
78 79 2 0
78 80 1 0
80 81 1 0
81 82 1 0
81 17 1 0
70 64 1 0
1 83 1 0
1 84 1 0
1 85 1 0
2 86 1 0
2 87 1 0
3 88 1 0
3 89 1 0
4 90 1 0
4 91 1 0
5 92 1 0
5 93 1 0
6 94 1 0
6 95 1 0
7 96 1 0
7 97 1 0
8 98 1 0
8 99 1 0
9100 1 0
9101 1 0
10102 1 0
10103 1 0
11104 1 0
11105 1 0
12106 1 0
12107 1 0
13108 1 0
13109 1 0
16110 1 0
17111 1 6
20112 1 0
21113 1 1
22114 1 0
22115 1 0
23116 1 0
23117 1 0
25118 1 0
25119 1 0
29120 1 0
30121 1 6
31122 1 0
31123 1 0
34124 1 0
37125 1 0
38126 1 0
38127 1 0
41128 1 0
42129 1 1
43130 1 0
43131 1 0
45132 1 0
45133 1 0
49134 1 0
50135 1 1
51136 1 0
51137 1 0
54138 1 0
57139 1 0
58140 1 0
58141 1 0
61142 1 0
62143 1 1
63144 1 0
63145 1 0
65146 1 0
66147 1 0
68148 1 0
69149 1 0
70150 1 0
73151 1 0
74152 1 1
75153 1 1
76154 1 0
76155 1 0
76156 1 0
77157 1 0
77158 1 0
77159 1 0
81160 1 1
82161 1 0
82162 1 0
82163 1 0
M END
3D SDF for NP0014398 (Locillomycin B)
Mrv1652307042107013D
163164 0 0 0 0 999 V2000
13.7118 1.7003 1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7419 0.9942 0.5601 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4553 0.4763 -0.6311 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6284 -0.1943 -1.6432 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8864 -1.4241 -1.3706 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8168 -1.4824 -0.3563 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7033 -0.5003 -0.6107 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6302 -0.5955 0.4430 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0096 -1.9720 0.4868 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9398 -2.0823 1.5277 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8021 -1.1046 1.3021 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7500 -1.2650 2.3766 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5973 -0.3326 2.2405 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8254 -0.4415 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1520 -1.3376 0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7268 0.3798 0.6656 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0365 0.1941 -0.5841 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0449 1.3829 -1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1249 1.4746 -2.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1187 2.3846 -1.6487 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3870 3.4084 -0.7578 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4852 4.7402 -1.5442 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8645 5.1448 -2.0562 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7059 6.4281 -2.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8275 7.0719 -3.3613 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4251 6.9688 -2.9472 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3547 3.5945 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6021 3.7385 0.4289 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2529 3.6239 1.7660 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6660 3.7075 1.9835 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0295 3.3825 3.4064 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3511 4.3213 4.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5716 5.2328 3.9829 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5778 4.2096 5.7165 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1959 5.0531 1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3896 6.0477 1.6832 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5284 5.3262 1.3075 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5305 4.3015 0.9770 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8506 4.7416 1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8160 5.7203 2.3192 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1039 4.1885 1.1192 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5430 3.7640 -0.1703 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4431 4.8728 -1.2023 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9233 4.4335 -2.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7189 5.3680 -3.6149 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4808 3.3185 -2.7597 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8087 2.5575 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1785 2.7176 -1.7563 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7638 1.3088 -0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4710 0.8627 1.1256 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8327 0.3157 0.7567 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5675 -0.1381 1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7066 -0.6608 1.7843 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0701 -0.0187 3.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6461 -0.0996 1.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4562 0.1652 3.1534 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0590 -1.2645 1.4212 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6977 -2.3439 0.6897 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3478 -2.3525 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2569 -2.0102 -1.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0899 -2.7034 -1.2973 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3600 -3.9178 -1.0188 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2209 -5.1609 -1.0390 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4509 -6.4025 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8736 -7.1635 -1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1628 -8.3185 -1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0024 -8.7585 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2851 -9.9276 0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5806 -7.9980 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2875 -6.8500 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3696 -4.1100 -2.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8970 -4.1806 -3.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9846 -4.2117 -1.9934 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0954 -3.2942 -1.3432 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1583 -4.0414 -0.9376 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2363 -5.1682 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 -4.7098 -2.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7863 -2.1102 -2.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5512 -2.3047 -3.4060 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7487 -0.8351 -1.6954 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 -0.4415 -0.4176 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3175 0.3795 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6222 1.1039 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1726 1.8395 2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9161 2.6924 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2546 0.2180 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9889 1.7653 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3349 -0.1545 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9804 1.3855 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3308 -0.4337 -2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9439 0.5850 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6671 -2.2399 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4760 -1.7909 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3226 -2.5300 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1034 -1.5573 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1289 0.5218 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2975 -0.6852 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8724 0.1857 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0671 -0.3312 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7012 -2.3212 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8385 -2.6622 0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4045 -1.9453 2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5510 -3.1358 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4411 -1.2931 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2329 -0.0784 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4609 -2.3274 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2766 -0.9840 3.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0256 0.7108 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 -0.3925 3.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4581 1.1131 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 -0.6628 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3287 2.4582 -2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4574 3.1921 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1075 4.4951 -2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0285 5.4932 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6249 5.3032 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1574 4.3817 -2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1123 6.8563 -4.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3576 7.7566 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3618 3.5774 2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2177 2.9426 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1200 3.4514 3.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6965 2.3648 3.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9512 4.9449 6.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8315 6.3473 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5285 4.1034 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2052 3.3455 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7928 4.0959 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6163 3.4740 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3644 5.1544 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0539 5.7472 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4813 5.0771 -4.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8099 6.3813 -3.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1350 0.5607 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6764 1.7601 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4022 1.2267 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8366 -0.3718 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6959 0.2981 3.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0153 -1.4209 1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8033 -2.3480 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3933 -3.3368 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6169 -2.0224 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8602 -3.8994 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6957 -5.3150 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0503 -5.1493 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9770 -6.8587 -2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7046 -8.9279 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7912 -10.8146 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4387 -8.3676 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7403 -6.2622 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5401 -5.0760 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5151 -2.8888 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9264 -3.3989 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9233 -5.8279 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7981 -4.7205 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6820 -5.6824 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3870 -5.6806 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8796 -4.9621 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9546 -4.0336 -2.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1479 -1.3711 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7938 0.9992 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0548 0.8953 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9593 -0.3163 0.9562 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 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 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 2 0 0 0 0
21 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
30 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 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
44 46 2 0 0 0 0
42 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
50 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 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
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 2 0 0 0 0
62 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
74 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
81 17 1 0 0 0 0
70 64 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
2 86 1 0 0 0 0
2 87 1 0 0 0 0
3 88 1 0 0 0 0
3 89 1 0 0 0 0
4 90 1 0 0 0 0
4 91 1 0 0 0 0
5 92 1 0 0 0 0
5 93 1 0 0 0 0
6 94 1 0 0 0 0
6 95 1 0 0 0 0
7 96 1 0 0 0 0
7 97 1 0 0 0 0
8 98 1 0 0 0 0
8 99 1 0 0 0 0
9100 1 0 0 0 0
9101 1 0 0 0 0
10102 1 0 0 0 0
10103 1 0 0 0 0
11104 1 0 0 0 0
11105 1 0 0 0 0
12106 1 0 0 0 0
12107 1 0 0 0 0
13108 1 0 0 0 0
13109 1 0 0 0 0
16110 1 0 0 0 0
17111 1 6 0 0 0
20112 1 0 0 0 0
21113 1 1 0 0 0
22114 1 0 0 0 0
22115 1 0 0 0 0
23116 1 0 0 0 0
23117 1 0 0 0 0
25118 1 0 0 0 0
25119 1 0 0 0 0
29120 1 0 0 0 0
30121 1 6 0 0 0
31122 1 0 0 0 0
31123 1 0 0 0 0
34124 1 0 0 0 0
37125 1 0 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
41128 1 0 0 0 0
42129 1 1 0 0 0
43130 1 0 0 0 0
43131 1 0 0 0 0
45132 1 0 0 0 0
45133 1 0 0 0 0
49134 1 0 0 0 0
50135 1 1 0 0 0
51136 1 0 0 0 0
51137 1 0 0 0 0
54138 1 0 0 0 0
57139 1 0 0 0 0
58140 1 0 0 0 0
58141 1 0 0 0 0
61142 1 0 0 0 0
62143 1 1 0 0 0
63144 1 0 0 0 0
63145 1 0 0 0 0
65146 1 0 0 0 0
66147 1 0 0 0 0
68148 1 0 0 0 0
69149 1 0 0 0 0
70150 1 0 0 0 0
73151 1 0 0 0 0
74152 1 1 0 0 0
75153 1 1 0 0 0
76154 1 0 0 0 0
76155 1 0 0 0 0
76156 1 0 0 0 0
77157 1 0 0 0 0
77158 1 0 0 0 0
77159 1 0 0 0 0
81160 1 1 0 0 0
82161 1 0 0 0 0
82162 1 0 0 0 0
82163 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014398
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([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])([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])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H81N11O18/c1-5-6-7-8-9-10-11-12-13-14-15-16-40(68)63-46-30(4)82-53(81)45(29(2)3)64-51(79)34(23-31-17-19-32(65)20-18-31)58-41(69)27-56-48(76)37(26-44(73)74)62-50(78)35(24-39(55)67)59-42(70)28-57-47(75)36(25-43(71)72)61-49(77)33(60-52(46)80)21-22-38(54)66/h17-20,29-30,33-37,45-46,65H,5-16,21-28H2,1-4H3,(H2,54,66)(H2,55,67)(H,56,76)(H,57,75)(H,58,69)(H,59,70)(H,60,80)(H,61,77)(H,62,78)(H,63,68)(H,64,79)(H,71,72)(H,73,74)/t30-,33-,34+,35+,36+,37+,45+,46+/m1/s1
> <INCHI_KEY>
WFOPIRXUIQRPQI-JWGLGNDASA-N
> <FORMULA>
C53H81N11O18
> <MOLECULAR_WEIGHT>
1160.29
> <EXACT_MASS>
1159.576104812
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
163
> <JCHEM_AVERAGE_POLARIZABILITY>
119.93545394161129
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3S,6S,12S,15S,21S,24R,27S,28R)-24-(2-carbamoylethyl)-15-(carbamoylmethyl)-12-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3-(propan-2-yl)-27-tetradecanamido-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-21-yl]acetic acid
> <ALOGPS_LOGP>
1.13
> <JCHEM_LOGP>
-2.2168332253333363
> <ALOGPS_LOGS>
-5.25
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.163901821536624
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5582565920296703
> <JCHEM_PKA_STRONGEST_BASIC>
-5.95833158673942
> <JCHEM_POLAR_SURFACE_AREA>
469.20999999999987
> <JCHEM_REFRACTIVITY>
285.1772000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.50e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6S,12S,15S,21S,24R,27S,28R)-24-(2-carbamoylethyl)-15-(carbamoylmethyl)-12-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-3-isopropyl-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-27-tetradecanamido-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-21-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014398 (Locillomycin B)
RDKit 3D
163164 0 0 0 0 0 0 0 0999 V2000
13.7118 1.7003 1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7419 0.9942 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4553 0.4763 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6284 -0.1943 -1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8864 -1.4241 -1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8168 -1.4824 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7033 -0.5003 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6302 -0.5955 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0096 -1.9720 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9398 -2.0823 1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8021 -1.1046 1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7500 -1.2650 2.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5973 -0.3326 2.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8254 -0.4415 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1520 -1.3376 0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7268 0.3798 0.6656 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0365 0.1941 -0.5841 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0449 1.3829 -1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1249 1.4746 -2.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1187 2.3846 -1.6487 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3870 3.4084 -0.7578 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4852 4.7402 -1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8645 5.1448 -2.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7059 6.4281 -2.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8275 7.0719 -3.3613 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4251 6.9688 -2.9472 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3547 3.5945 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6021 3.7385 0.4289 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2529 3.6239 1.7660 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6660 3.7075 1.9835 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0295 3.3825 3.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3511 4.3213 4.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5716 5.2328 3.9829 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5778 4.2096 5.7165 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1959 5.0531 1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3896 6.0477 1.6832 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5284 5.3262 1.3075 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5305 4.3015 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8506 4.7416 1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8160 5.7203 2.3192 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1039 4.1885 1.1192 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5430 3.7640 -0.1703 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4431 4.8728 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9233 4.4335 -2.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7189 5.3680 -3.6149 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4808 3.3185 -2.7597 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8087 2.5575 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1785 2.7176 -1.7563 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7638 1.3088 -0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4710 0.8627 1.1256 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8327 0.3157 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5675 -0.1381 1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7066 -0.6608 1.7843 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0701 -0.0187 3.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6461 -0.0996 1.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4562 0.1652 3.1534 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0590 -1.2645 1.4212 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6977 -2.3439 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3478 -2.3525 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2569 -2.0102 -1.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0899 -2.7034 -1.2973 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3600 -3.9178 -1.0188 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2209 -5.1609 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4509 -6.4025 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8736 -7.1635 -1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1628 -8.3185 -1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0024 -8.7585 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2851 -9.9276 0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5806 -7.9980 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2875 -6.8500 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3696 -4.1100 -2.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8970 -4.1806 -3.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9846 -4.2117 -1.9934 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0954 -3.2942 -1.3432 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1583 -4.0414 -0.9376 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2363 -5.1682 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 -4.7098 -2.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7863 -2.1102 -2.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5512 -2.3047 -3.4060 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7487 -0.8351 -1.6954 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 -0.4415 -0.4176 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3175 0.3795 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6222 1.1039 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1726 1.8395 2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9161 2.6924 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2546 0.2180 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9889 1.7653 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3349 -0.1545 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9804 1.3855 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3308 -0.4337 -2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9439 0.5850 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6671 -2.2399 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4760 -1.7909 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3226 -2.5300 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1034 -1.5573 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1289 0.5218 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2975 -0.6852 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8724 0.1857 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0671 -0.3312 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7012 -2.3212 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8385 -2.6622 0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4045 -1.9453 2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5510 -3.1358 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4411 -1.2931 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2329 -0.0784 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4609 -2.3274 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2766 -0.9840 3.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0256 0.7108 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 -0.3925 3.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4581 1.1131 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 -0.6628 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3287 2.4582 -2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4574 3.1921 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1075 4.4951 -2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0285 5.4932 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6249 5.3032 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1574 4.3817 -2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1123 6.8563 -4.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3576 7.7566 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3618 3.5774 2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2177 2.9426 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1200 3.4514 3.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6965 2.3648 3.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9512 4.9449 6.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8315 6.3473 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5285 4.1034 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2052 3.3455 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7928 4.0959 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6163 3.4740 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3644 5.1544 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0539 5.7472 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4813 5.0771 -4.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8099 6.3813 -3.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1350 0.5607 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6764 1.7601 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4022 1.2267 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8366 -0.3718 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6959 0.2981 3.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0153 -1.4209 1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8033 -2.3480 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3933 -3.3368 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6169 -2.0224 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8602 -3.8994 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6957 -5.3150 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0503 -5.1493 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9770 -6.8587 -2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7046 -8.9279 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7912 -10.8146 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4387 -8.3676 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7403 -6.2622 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5401 -5.0760 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5151 -2.8888 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9264 -3.3989 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9233 -5.8279 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7981 -4.7205 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6820 -5.6824 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3870 -5.6806 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8796 -4.9621 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9546 -4.0336 -2.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1479 -1.3711 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7938 0.9992 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0548 0.8953 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9593 -0.3163 0.9562 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 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 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 2 0
21 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
30 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
44 46 2 0
42 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
50 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
67 68 1 0
67 69 1 0
69 70 2 0
62 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
75 77 1 0
74 78 1 0
78 79 2 0
78 80 1 0
80 81 1 0
81 82 1 0
81 17 1 0
70 64 1 0
1 83 1 0
1 84 1 0
1 85 1 0
2 86 1 0
2 87 1 0
3 88 1 0
3 89 1 0
4 90 1 0
4 91 1 0
5 92 1 0
5 93 1 0
6 94 1 0
6 95 1 0
7 96 1 0
7 97 1 0
8 98 1 0
8 99 1 0
9100 1 0
9101 1 0
10102 1 0
10103 1 0
11104 1 0
11105 1 0
12106 1 0
12107 1 0
13108 1 0
13109 1 0
16110 1 0
17111 1 6
20112 1 0
21113 1 1
22114 1 0
22115 1 0
23116 1 0
23117 1 0
25118 1 0
25119 1 0
29120 1 0
30121 1 6
31122 1 0
31123 1 0
34124 1 0
37125 1 0
38126 1 0
38127 1 0
41128 1 0
42129 1 1
43130 1 0
43131 1 0
45132 1 0
45133 1 0
49134 1 0
50135 1 1
51136 1 0
51137 1 0
54138 1 0
57139 1 0
58140 1 0
58141 1 0
61142 1 0
62143 1 1
63144 1 0
63145 1 0
65146 1 0
66147 1 0
68148 1 0
69149 1 0
70150 1 0
73151 1 0
74152 1 1
75153 1 1
76154 1 0
76155 1 0
76156 1 0
77157 1 0
77158 1 0
77159 1 0
81160 1 1
82161 1 0
82162 1 0
82163 1 0
M END
PDB for NP0014398 (Locillomycin B)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 13.712 1.700 1.521 0.00 0.00 C+0 HETATM 2 C UNK 0 12.742 0.994 0.560 0.00 0.00 C+0 HETATM 3 C UNK 0 13.455 0.476 -0.631 0.00 0.00 C+0 HETATM 4 C UNK 0 12.628 -0.194 -1.643 0.00 0.00 C+0 HETATM 5 C UNK 0 11.886 -1.424 -1.371 0.00 0.00 C+0 HETATM 6 C UNK 0 10.817 -1.482 -0.356 0.00 0.00 C+0 HETATM 7 C UNK 0 9.703 -0.500 -0.611 0.00 0.00 C+0 HETATM 8 C UNK 0 8.630 -0.596 0.443 0.00 0.00 C+0 HETATM 9 C UNK 0 8.010 -1.972 0.487 0.00 0.00 C+0 HETATM 10 C UNK 0 6.940 -2.082 1.528 0.00 0.00 C+0 HETATM 11 C UNK 0 5.802 -1.105 1.302 0.00 0.00 C+0 HETATM 12 C UNK 0 4.750 -1.265 2.377 0.00 0.00 C+0 HETATM 13 C UNK 0 3.597 -0.333 2.240 0.00 0.00 C+0 HETATM 14 C UNK 0 2.825 -0.442 1.003 0.00 0.00 C+0 HETATM 15 O UNK 0 3.152 -1.338 0.150 0.00 0.00 O+0 HETATM 16 N UNK 0 1.727 0.380 0.666 0.00 0.00 N+0 HETATM 17 C UNK 0 1.036 0.194 -0.584 0.00 0.00 C+0 HETATM 18 C UNK 0 1.045 1.383 -1.465 0.00 0.00 C+0 HETATM 19 O UNK 0 2.125 1.475 -2.181 0.00 0.00 O+0 HETATM 20 N UNK 0 0.119 2.385 -1.649 0.00 0.00 N+0 HETATM 21 C UNK 0 -0.387 3.408 -0.758 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.485 4.740 -1.544 0.00 0.00 C+0 HETATM 23 C UNK 0 0.865 5.145 -2.056 0.00 0.00 C+0 HETATM 24 C UNK 0 0.706 6.428 -2.800 0.00 0.00 C+0 HETATM 25 N UNK 0 1.827 7.072 -3.361 0.00 0.00 N+0 HETATM 26 O UNK 0 -0.425 6.969 -2.947 0.00 0.00 O+0 HETATM 27 C UNK 0 0.355 3.595 0.481 0.00 0.00 C+0 HETATM 28 O UNK 0 1.602 3.739 0.429 0.00 0.00 O+0 HETATM 29 N UNK 0 -0.253 3.624 1.766 0.00 0.00 N+0 HETATM 30 C UNK 0 -1.666 3.708 1.984 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.030 3.382 3.406 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.351 4.321 4.331 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.572 5.233 3.983 0.00 0.00 O+0 HETATM 34 O UNK 0 -1.578 4.210 5.716 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.196 5.053 1.654 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.390 6.048 1.683 0.00 0.00 O+0 HETATM 37 N UNK 0 -3.528 5.326 1.308 0.00 0.00 N+0 HETATM 38 C UNK 0 -4.531 4.301 0.977 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.851 4.742 1.479 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.816 5.720 2.319 0.00 0.00 O+0 HETATM 41 N UNK 0 -7.104 4.189 1.119 0.00 0.00 N+0 HETATM 42 C UNK 0 -7.543 3.764 -0.170 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.443 4.873 -1.202 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.923 4.434 -2.534 0.00 0.00 C+0 HETATM 45 N UNK 0 -7.719 5.368 -3.615 0.00 0.00 N+0 HETATM 46 O UNK 0 -8.481 3.318 -2.760 0.00 0.00 O+0 HETATM 47 C UNK 0 -6.809 2.558 -0.669 0.00 0.00 C+0 HETATM 48 O UNK 0 -6.178 2.718 -1.756 0.00 0.00 O+0 HETATM 49 N UNK 0 -6.764 1.309 -0.055 0.00 0.00 N+0 HETATM 50 C UNK 0 -7.471 0.863 1.126 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.833 0.316 0.757 0.00 0.00 C+0 HETATM 52 C UNK 0 -9.568 -0.138 1.940 0.00 0.00 C+0 HETATM 53 O UNK 0 -10.707 -0.661 1.784 0.00 0.00 O+0 HETATM 54 O UNK 0 -9.070 -0.019 3.212 0.00 0.00 O+0 HETATM 55 C UNK 0 -6.646 -0.100 1.911 0.00 0.00 C+0 HETATM 56 O UNK 0 -6.456 0.165 3.153 0.00 0.00 O+0 HETATM 57 N UNK 0 -6.059 -1.264 1.421 0.00 0.00 N+0 HETATM 58 C UNK 0 -6.698 -2.344 0.690 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.348 -2.353 -0.745 0.00 0.00 C+0 HETATM 60 O UNK 0 -7.257 -2.010 -1.585 0.00 0.00 O+0 HETATM 61 N UNK 0 -5.090 -2.703 -1.297 0.00 0.00 N+0 HETATM 62 C UNK 0 -4.360 -3.918 -1.019 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.221 -5.161 -1.039 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.451 -6.402 -0.752 0.00 0.00 C+0 HETATM 65 C UNK 0 -3.874 -7.163 -1.743 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.163 -8.319 -1.465 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.002 -8.758 -0.170 0.00 0.00 C+0 HETATM 68 O UNK 0 -2.285 -9.928 0.147 0.00 0.00 O+0 HETATM 69 C UNK 0 -3.581 -7.998 0.829 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.287 -6.850 0.559 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.370 -4.110 -2.134 0.00 0.00 C+0 HETATM 72 O UNK 0 -3.897 -4.181 -3.299 0.00 0.00 O+0 HETATM 73 N UNK 0 -1.985 -4.212 -1.993 0.00 0.00 N+0 HETATM 74 C UNK 0 -1.095 -3.294 -1.343 0.00 0.00 C+0 HETATM 75 C UNK 0 0.158 -4.041 -0.938 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.236 -5.168 0.026 0.00 0.00 C+0 HETATM 77 C UNK 0 0.844 -4.710 -2.114 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.786 -2.110 -2.187 0.00 0.00 C+0 HETATM 79 O UNK 0 -0.551 -2.305 -3.406 0.00 0.00 O+0 HETATM 80 O UNK 0 -0.749 -0.835 -1.695 0.00 0.00 O+0 HETATM 81 C UNK 0 -0.338 -0.442 -0.418 0.00 0.00 C+0 HETATM 82 C UNK 0 -1.317 0.380 0.334 0.00 0.00 C+0 HETATM 83 H UNK 0 14.622 1.104 1.674 0.00 0.00 H+0 HETATM 84 H UNK 0 13.173 1.839 2.467 0.00 0.00 H+0 HETATM 85 H UNK 0 13.916 2.692 1.101 0.00 0.00 H+0 HETATM 86 H UNK 0 12.255 0.218 1.160 0.00 0.00 H+0 HETATM 87 H UNK 0 11.989 1.765 0.298 0.00 0.00 H+0 HETATM 88 H UNK 0 14.335 -0.155 -0.298 0.00 0.00 H+0 HETATM 89 H UNK 0 13.980 1.385 -1.093 0.00 0.00 H+0 HETATM 90 H UNK 0 13.331 -0.434 -2.519 0.00 0.00 H+0 HETATM 91 H UNK 0 11.944 0.585 -2.162 0.00 0.00 H+0 HETATM 92 H UNK 0 12.667 -2.240 -1.141 0.00 0.00 H+0 HETATM 93 H UNK 0 11.476 -1.791 -2.362 0.00 0.00 H+0 HETATM 94 H UNK 0 10.323 -2.530 -0.544 0.00 0.00 H+0 HETATM 95 H UNK 0 11.103 -1.557 0.693 0.00 0.00 H+0 HETATM 96 H UNK 0 10.129 0.522 -0.573 0.00 0.00 H+0 HETATM 97 H UNK 0 9.297 -0.685 -1.635 0.00 0.00 H+0 HETATM 98 H UNK 0 7.872 0.186 0.192 0.00 0.00 H+0 HETATM 99 H UNK 0 9.067 -0.331 1.417 0.00 0.00 H+0 HETATM 100 H UNK 0 7.701 -2.321 -0.510 0.00 0.00 H+0 HETATM 101 H UNK 0 8.838 -2.662 0.819 0.00 0.00 H+0 HETATM 102 H UNK 0 7.404 -1.945 2.526 0.00 0.00 H+0 HETATM 103 H UNK 0 6.551 -3.136 1.504 0.00 0.00 H+0 HETATM 104 H UNK 0 5.441 -1.293 0.279 0.00 0.00 H+0 HETATM 105 H UNK 0 6.233 -0.078 1.374 0.00 0.00 H+0 HETATM 106 H UNK 0 4.461 -2.327 2.514 0.00 0.00 H+0 HETATM 107 H UNK 0 5.277 -0.984 3.333 0.00 0.00 H+0 HETATM 108 H UNK 0 4.026 0.711 2.294 0.00 0.00 H+0 HETATM 109 H UNK 0 2.954 -0.393 3.159 0.00 0.00 H+0 HETATM 110 H UNK 0 1.458 1.113 1.376 0.00 0.00 H+0 HETATM 111 H UNK 0 1.602 -0.663 -1.101 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.329 2.458 -2.625 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.457 3.192 -0.502 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.107 4.495 -2.433 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.028 5.493 -0.976 0.00 0.00 H+0 HETATM 116 H UNK 0 1.625 5.303 -1.294 0.00 0.00 H+0 HETATM 117 H UNK 0 1.157 4.382 -2.814 0.00 0.00 H+0 HETATM 118 H UNK 0 2.112 6.856 -4.327 0.00 0.00 H+0 HETATM 119 H UNK 0 2.358 7.757 -2.804 0.00 0.00 H+0 HETATM 120 H UNK 0 0.362 3.577 2.634 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.218 2.943 1.354 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.120 3.451 3.592 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.696 2.365 3.703 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.951 4.945 6.270 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.832 6.347 1.279 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.529 4.103 -0.115 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.205 3.345 1.452 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.793 4.096 1.919 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.616 3.474 -0.160 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.364 5.154 -1.344 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.054 5.747 -0.906 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.481 5.077 -4.588 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.810 6.381 -3.426 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.135 0.561 -0.489 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.676 1.760 1.738 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.402 1.227 0.385 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.837 -0.372 -0.082 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.696 0.298 3.962 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.015 -1.421 1.588 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.803 -2.348 0.789 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.393 -3.337 1.142 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.617 -2.022 -1.987 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.860 -3.899 -0.038 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.696 -5.315 -2.034 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.050 -5.149 -0.312 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.977 -6.859 -2.792 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.705 -8.928 -2.259 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.791 -10.815 0.187 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.439 -8.368 1.852 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.740 -6.262 1.347 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.540 -5.076 -2.431 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.515 -2.889 -0.396 0.00 0.00 H+0 HETATM 153 H UNK 0 0.926 -3.399 -0.466 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.923 -5.828 -0.540 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.798 -4.721 0.872 0.00 0.00 H+0 HETATM 156 H UNK 0 0.682 -5.682 0.353 0.00 0.00 H+0 HETATM 157 H UNK 0 0.387 -5.681 -2.369 0.00 0.00 H+0 HETATM 158 H UNK 0 1.880 -4.962 -1.768 0.00 0.00 H+0 HETATM 159 H UNK 0 0.955 -4.034 -2.982 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.148 -1.371 0.165 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.794 0.999 1.054 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.055 0.895 -0.313 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.959 -0.316 0.956 0.00 0.00 H+0 CONECT 1 2 83 84 85 CONECT 2 1 3 86 87 CONECT 3 2 4 88 89 CONECT 4 3 5 90 91 CONECT 5 4 6 92 93 CONECT 6 5 7 94 95 CONECT 7 6 8 96 97 CONECT 8 7 9 98 99 CONECT 9 8 10 100 101 CONECT 10 9 11 102 103 CONECT 11 10 12 104 105 CONECT 12 11 13 106 107 CONECT 13 12 14 108 109 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 110 CONECT 17 16 18 81 111 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 112 CONECT 21 20 22 27 113 CONECT 22 21 23 114 115 CONECT 23 22 24 116 117 CONECT 24 23 25 26 CONECT 25 24 118 119 CONECT 26 24 CONECT 27 21 28 29 CONECT 28 27 CONECT 29 27 30 120 CONECT 30 29 31 35 121 CONECT 31 30 32 122 123 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 124 CONECT 35 30 36 37 CONECT 36 35 CONECT 37 35 38 125 CONECT 38 37 39 126 127 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 128 CONECT 42 41 43 47 129 CONECT 43 42 44 130 131 CONECT 44 43 45 46 CONECT 45 44 132 133 CONECT 46 44 CONECT 47 42 48 49 CONECT 48 47 CONECT 49 47 50 134 CONECT 50 49 51 55 135 CONECT 51 50 52 136 137 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 138 CONECT 55 50 56 57 CONECT 56 55 CONECT 57 55 58 139 CONECT 58 57 59 140 141 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 142 CONECT 62 61 63 71 143 CONECT 63 62 64 144 145 CONECT 64 63 65 70 CONECT 65 64 66 146 CONECT 66 65 67 147 CONECT 67 66 68 69 CONECT 68 67 148 CONECT 69 67 70 149 CONECT 70 69 64 150 CONECT 71 62 72 73 CONECT 72 71 CONECT 73 71 74 151 CONECT 74 73 75 78 152 CONECT 75 74 76 77 153 CONECT 76 75 154 155 156 CONECT 77 75 157 158 159 CONECT 78 74 79 80 CONECT 79 78 CONECT 80 78 81 CONECT 81 80 82 17 160 CONECT 82 81 161 162 163 CONECT 83 1 CONECT 84 1 CONECT 85 1 CONECT 86 2 CONECT 87 2 CONECT 88 3 CONECT 89 3 CONECT 90 4 CONECT 91 4 CONECT 92 5 CONECT 93 5 CONECT 94 6 CONECT 95 6 CONECT 96 7 CONECT 97 7 CONECT 98 8 CONECT 99 8 CONECT 100 9 CONECT 101 9 CONECT 102 10 CONECT 103 10 CONECT 104 11 CONECT 105 11 CONECT 106 12 CONECT 107 12 CONECT 108 13 CONECT 109 13 CONECT 110 16 CONECT 111 17 CONECT 112 20 CONECT 113 21 CONECT 114 22 CONECT 115 22 CONECT 116 23 CONECT 117 23 CONECT 118 25 CONECT 119 25 CONECT 120 29 CONECT 121 30 CONECT 122 31 CONECT 123 31 CONECT 124 34 CONECT 125 37 CONECT 126 38 CONECT 127 38 CONECT 128 41 CONECT 129 42 CONECT 130 43 CONECT 131 43 CONECT 132 45 CONECT 133 45 CONECT 134 49 CONECT 135 50 CONECT 136 51 CONECT 137 51 CONECT 138 54 CONECT 139 57 CONECT 140 58 CONECT 141 58 CONECT 142 61 CONECT 143 62 CONECT 144 63 CONECT 145 63 CONECT 146 65 CONECT 147 66 CONECT 148 68 CONECT 149 69 CONECT 150 70 CONECT 151 73 CONECT 152 74 CONECT 153 75 CONECT 154 76 CONECT 155 76 CONECT 156 76 CONECT 157 77 CONECT 158 77 CONECT 159 77 CONECT 160 81 CONECT 161 82 CONECT 162 82 CONECT 163 82 MASTER 0 0 0 0 0 0 0 0 163 0 328 0 END SMILES for NP0014398 (Locillomycin B)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([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])([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])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0014398 (Locillomycin B)InChI=1S/C53H81N11O18/c1-5-6-7-8-9-10-11-12-13-14-15-16-40(68)63-46-30(4)82-53(81)45(29(2)3)64-51(79)34(23-31-17-19-32(65)20-18-31)58-41(69)27-56-48(76)37(26-44(73)74)62-50(78)35(24-39(55)67)59-42(70)28-57-47(75)36(25-43(71)72)61-49(77)33(60-52(46)80)21-22-38(54)66/h17-20,29-30,33-37,45-46,65H,5-16,21-28H2,1-4H3,(H2,54,66)(H2,55,67)(H,56,76)(H,57,75)(H,58,69)(H,59,70)(H,60,80)(H,61,77)(H,62,78)(H,63,68)(H,64,79)(H,71,72)(H,73,74)/t30-,33-,34+,35+,36+,37+,45+,46+/m1/s1 3D Structure for NP0014398 (Locillomycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H81N11O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1160.2900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1159.57610 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3S,6S,12S,15S,21S,24R,27S,28R)-24-(2-carbamoylethyl)-15-(carbamoylmethyl)-12-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3-(propan-2-yl)-27-tetradecanamido-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-21-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(3S,6S,12S,15S,21S,24R,27S,28R)-24-(2-carbamoylethyl)-15-(carbamoylmethyl)-12-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-3-isopropyl-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-27-tetradecanamido-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-21-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCC(=O)N[C@H]1C(C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H81N11O18/c1-5-6-7-8-9-10-11-12-13-14-15-16-40(68)63-46-30(4)82-53(81)45(29(2)3)64-51(79)34(23-31-17-19-32(65)20-18-31)58-41(69)27-56-48(76)37(26-44(73)74)62-50(78)35(24-39(55)67)59-42(70)28-57-47(75)36(25-43(71)72)61-49(77)33(60-52(46)80)21-22-38(54)66/h17-20,29-30,33-37,45-46,65H,5-16,21-28H2,1-4H3,(H2,54,66)(H2,55,67)(H,56,76)(H,57,75)(H,58,69)(H,59,70)(H,60,80)(H,61,77)(H,62,78)(H,63,68)(H,64,79)(H,71,72)(H,73,74)/t30?,33-,34+,35+,36+,37+,45+,46+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WFOPIRXUIQRPQI-JWGLGNDASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA024858 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 145720663 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
