Showing NP-Card for Bacillomycin Lc 2 (NP0023014)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:08:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023014 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bacillomycin Lc 2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bacillomycin Lc 2 is found in Bacillus. Based on a literature review very few articles have been published on Bacillomycin Lc 2. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023014 (Bacillomycin Lc 2)
Mrv1652307042108133D
147148 0 0 0 0 999 V2000
12.9421 0.1914 1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9718 -0.7333 0.7646 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8628 -1.7163 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1597 0.1039 -0.1693 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1527 -0.6638 -0.9729 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1370 -1.3724 -0.0725 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1352 -2.1235 -0.9168 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0965 -2.8362 -0.0696 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3361 -1.8486 0.7919 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6290 -0.8083 -0.0410 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9346 0.1230 0.9294 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2073 1.2372 0.2780 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0776 0.8024 -0.6562 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5161 2.1328 -1.2039 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3773 1.8828 -2.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7081 1.3916 -3.2495 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0198 2.1190 -1.8480 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5207 3.2294 -1.0520 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6513 3.8026 -1.8626 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1289 4.2858 -3.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8285 5.6524 -3.4157 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9495 3.4678 -4.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9072 2.7750 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0955 2.6662 1.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1497 2.4558 0.8212 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3563 3.2454 0.9270 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1440 4.6419 1.4656 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4770 5.3033 1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9829 5.9884 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2200 6.6085 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0019 6.5667 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2542 7.1881 1.6478 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5135 5.8873 2.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2681 5.2674 2.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3263 2.6110 1.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8775 2.3175 3.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6713 2.3222 1.5838 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1946 1.6211 0.4281 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0380 2.4934 -0.4336 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2085 3.1053 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0742 3.9123 -0.6543 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5505 2.9974 1.3659 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8683 0.3557 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9997 0.4959 1.3866 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3718 -0.9487 0.6011 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9684 -1.5765 -0.6077 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5329 -0.9324 -1.8622 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0364 -1.6928 -2.9512 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5227 -1.8124 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9468 -0.8956 -1.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7055 -2.8258 -0.2938 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5785 -3.3776 1.0243 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8168 -4.8168 1.2354 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1548 -5.3359 0.9329 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6103 -5.2885 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9266 -4.9437 -1.4256 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9436 -5.6642 -0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2571 -2.9384 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2040 -1.6862 1.8517 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1297 -3.7022 1.8558 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4099 -4.6193 0.9986 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3324 -5.9726 1.7527 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3431 -5.8024 2.9576 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9888 -4.2217 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8312 -5.2132 0.7218 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 -2.9623 0.4486 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2785 -2.0652 -0.6541 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1740 -2.5532 -1.5572 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1857 -1.5799 -2.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4648 -3.8002 -2.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0638 -0.6977 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1738 -0.3764 -0.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0124 0.2663 0.1788 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8903 -0.3122 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1725 1.0654 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4123 0.5513 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3329 -1.2391 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6137 -1.1279 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2566 -2.3863 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4245 -2.3229 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6127 0.8568 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8046 0.6752 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6502 -1.3759 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6290 0.0705 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6802 -2.0787 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5964 -0.6189 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6431 -1.4942 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6675 -2.9237 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4124 -3.3566 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6480 -3.5547 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6043 -2.4678 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0133 -1.3955 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8320 -1.3452 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3351 -0.2980 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2842 -0.4988 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7016 0.5602 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9379 1.8875 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 1.8889 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4187 0.1442 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3323 2.8458 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3766 2.5154 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6788 1.4579 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3040 3.9642 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4540 3.1110 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0529 4.6800 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1887 5.9347 -4.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2693 6.3714 -2.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2659 1.4666 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7840 3.3014 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3809 5.2260 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8131 4.5992 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3968 6.0386 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6177 7.1520 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1039 6.6977 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1237 5.8433 3.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9663 4.7624 3.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4281 2.6352 2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2793 1.3862 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3831 1.9657 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3793 3.3092 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0757 3.7953 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7174 4.6220 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2975 -1.5516 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4618 -2.5991 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6128 -1.0361 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1131 0.0618 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7401 -2.0144 -3.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0252 -3.2655 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3208 -2.8560 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0687 -5.4429 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6574 -4.9905 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9549 -4.8825 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2463 -6.4427 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4407 -6.3534 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 -3.6359 2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8955 -4.8143 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1747 -6.7274 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3378 -6.3407 2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1425 -6.2242 3.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2369 -2.5848 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2012 -2.0205 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7190 -2.6709 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6739 -2.2138 -3.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9638 -0.9087 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7012 -1.1352 -3.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9742 -3.7208 -2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9675 0.6752 1.1598 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
2 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 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
18 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
26 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 1 0 0 0 0
40 41 1 0 0 0 0
40 42 2 0 0 0 0
38 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
46 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 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 2 0 0 0 0
55 57 1 0 0 0 0
52 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
61 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
67 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 13 1 0 0 0 0
34 28 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
2 77 1 1 0 0 0
3 78 1 0 0 0 0
3 79 1 0 0 0 0
3 80 1 0 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
5 83 1 0 0 0 0
5 84 1 0 0 0 0
6 85 1 0 0 0 0
6 86 1 0 0 0 0
7 87 1 0 0 0 0
7 88 1 0 0 0 0
8 89 1 0 0 0 0
8 90 1 0 0 0 0
9 91 1 0 0 0 0
9 92 1 0 0 0 0
10 93 1 0 0 0 0
10 94 1 0 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
13 99 1 6 0 0 0
14100 1 0 0 0 0
14101 1 0 0 0 0
17102 1 0 0 0 0
18103 1 1 0 0 0
19104 1 0 0 0 0
19105 1 0 0 0 0
21106 1 0 0 0 0
21107 1 0 0 0 0
25108 1 0 0 0 0
26109 1 6 0 0 0
27110 1 0 0 0 0
27111 1 0 0 0 0
29112 1 0 0 0 0
30113 1 0 0 0 0
32114 1 0 0 0 0
33115 1 0 0 0 0
34116 1 0 0 0 0
37117 1 0 0 0 0
38118 1 6 0 0 0
39119 1 0 0 0 0
39120 1 0 0 0 0
41121 1 0 0 0 0
41122 1 0 0 0 0
45123 1 0 0 0 0
46124 1 1 0 0 0
47125 1 0 0 0 0
47126 1 0 0 0 0
48127 1 0 0 0 0
51128 1 0 0 0 0
52129 1 1 0 0 0
53130 1 0 0 0 0
53131 1 0 0 0 0
54132 1 0 0 0 0
54133 1 0 0 0 0
57134 1 0 0 0 0
60135 1 0 0 0 0
61136 1 6 0 0 0
62137 1 0 0 0 0
62138 1 0 0 0 0
63139 1 0 0 0 0
66140 1 0 0 0 0
67141 1 6 0 0 0
68142 1 1 0 0 0
69143 1 0 0 0 0
69144 1 0 0 0 0
69145 1 0 0 0 0
70146 1 0 0 0 0
73147 1 0 0 0 0
M END
3D MOL for NP0023014 (Bacillomycin Lc 2)
RDKit 3D
147148 0 0 0 0 0 0 0 0999 V2000
12.9421 0.1914 1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9718 -0.7333 0.7646 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8628 -1.7163 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1597 0.1039 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1527 -0.6638 -0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1370 -1.3724 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1352 -2.1235 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0965 -2.8362 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3361 -1.8486 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6290 -0.8083 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9346 0.1230 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2073 1.2372 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0776 0.8024 -0.6562 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5161 2.1328 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3773 1.8828 -2.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7081 1.3916 -3.2495 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0198 2.1190 -1.8480 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5207 3.2294 -1.0520 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6513 3.8026 -1.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1289 4.2858 -3.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8285 5.6524 -3.4157 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9495 3.4678 -4.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9072 2.7750 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0955 2.6662 1.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1497 2.4558 0.8212 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3563 3.2454 0.9270 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1440 4.6419 1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4770 5.3033 1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9829 5.9884 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2200 6.6085 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0019 6.5667 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2542 7.1881 1.6478 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5135 5.8873 2.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2681 5.2674 2.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3263 2.6110 1.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8775 2.3175 3.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6713 2.3222 1.5838 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1946 1.6211 0.4281 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0380 2.4934 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2085 3.1053 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0742 3.9123 -0.6543 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5505 2.9974 1.3659 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8683 0.3557 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9997 0.4959 1.3866 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3718 -0.9487 0.6011 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9684 -1.5765 -0.6077 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5329 -0.9324 -1.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0364 -1.6928 -2.9512 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5227 -1.8124 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9468 -0.8956 -1.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7055 -2.8258 -0.2938 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5785 -3.3776 1.0243 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8168 -4.8168 1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1548 -5.3359 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6103 -5.2885 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9266 -4.9437 -1.4256 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9436 -5.6642 -0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2571 -2.9384 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2040 -1.6862 1.8517 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1297 -3.7022 1.8558 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4099 -4.6193 0.9986 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3324 -5.9726 1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3431 -5.8024 2.9576 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9888 -4.2217 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8312 -5.2132 0.7218 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 -2.9623 0.4486 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2785 -2.0652 -0.6541 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1740 -2.5532 -1.5572 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1857 -1.5799 -2.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4648 -3.8002 -2.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0638 -0.6977 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1738 -0.3764 -0.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0124 0.2663 0.1788 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8903 -0.3122 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1725 1.0654 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4123 0.5513 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3329 -1.2391 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6137 -1.1279 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2566 -2.3863 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4245 -2.3229 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6127 0.8568 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8046 0.6752 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6502 -1.3759 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6290 0.0705 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6802 -2.0787 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5964 -0.6189 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6431 -1.4942 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6675 -2.9237 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4124 -3.3566 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6480 -3.5547 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6043 -2.4678 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0133 -1.3955 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8320 -1.3452 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3351 -0.2980 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2842 -0.4988 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7016 0.5602 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9379 1.8875 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 1.8889 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4187 0.1442 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3323 2.8458 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3766 2.5154 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6788 1.4579 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3040 3.9642 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4540 3.1110 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0529 4.6800 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1887 5.9347 -4.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2693 6.3714 -2.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2659 1.4666 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7840 3.3014 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3809 5.2260 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8131 4.5992 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3968 6.0386 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6177 7.1520 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1039 6.6977 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1237 5.8433 3.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9663 4.7624 3.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4281 2.6352 2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2793 1.3862 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3831 1.9657 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3793 3.3092 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3208 -2.8560 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0687 -5.4429 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6574 -4.9905 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9549 -4.8825 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2463 -6.4427 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4407 -6.3534 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 -3.6359 2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1747 -6.7274 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3378 -6.3407 2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1425 -6.2242 3.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2369 -2.5848 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2012 -2.0205 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7190 -2.6709 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9638 -0.9087 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7012 -1.1352 -3.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9742 -3.7208 -2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9675 0.6752 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 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 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 2 0
18 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
31 33 1 0
33 34 2 0
26 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
40 42 2 0
38 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
46 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
52 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
61 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
68 70 1 0
67 71 1 0
71 72 2 0
71 73 1 0
73 13 1 0
34 28 1 0
1 74 1 0
1 75 1 0
1 76 1 0
2 77 1 1
3 78 1 0
3 79 1 0
3 80 1 0
4 81 1 0
4 82 1 0
5 83 1 0
5 84 1 0
6 85 1 0
6 86 1 0
7 87 1 0
7 88 1 0
8 89 1 0
8 90 1 0
9 91 1 0
9 92 1 0
10 93 1 0
10 94 1 0
11 95 1 0
11 96 1 0
12 97 1 0
12 98 1 0
13 99 1 6
14100 1 0
14101 1 0
17102 1 0
18103 1 1
19104 1 0
19105 1 0
21106 1 0
21107 1 0
25108 1 0
26109 1 6
27110 1 0
27111 1 0
29112 1 0
30113 1 0
32114 1 0
33115 1 0
34116 1 0
37117 1 0
38118 1 6
39119 1 0
39120 1 0
41121 1 0
41122 1 0
45123 1 0
46124 1 1
47125 1 0
47126 1 0
48127 1 0
51128 1 0
52129 1 1
53130 1 0
53131 1 0
54132 1 0
54133 1 0
57134 1 0
60135 1 0
61136 1 6
62137 1 0
62138 1 0
63139 1 0
66140 1 0
67141 1 6
68142 1 1
69143 1 0
69144 1 0
69145 1 0
70146 1 0
73147 1 0
M END
3D SDF for NP0023014 (Bacillomycin Lc 2)
Mrv1652307042108133D
147148 0 0 0 0 999 V2000
12.9421 0.1914 1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9718 -0.7333 0.7646 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8628 -1.7163 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1597 0.1039 -0.1693 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1527 -0.6638 -0.9729 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1370 -1.3724 -0.0725 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1352 -2.1235 -0.9168 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0965 -2.8362 -0.0696 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3361 -1.8486 0.7919 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6290 -0.8083 -0.0410 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9346 0.1230 0.9294 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2073 1.2372 0.2780 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0776 0.8024 -0.6562 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5161 2.1328 -1.2039 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3773 1.8828 -2.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7081 1.3916 -3.2495 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0198 2.1190 -1.8480 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5207 3.2294 -1.0520 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6513 3.8026 -1.8626 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1289 4.2858 -3.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8285 5.6524 -3.4157 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9495 3.4678 -4.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9072 2.7750 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0955 2.6662 1.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1497 2.4558 0.8212 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3563 3.2454 0.9270 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1440 4.6419 1.4656 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4770 5.3033 1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9829 5.9884 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2200 6.6085 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0019 6.5667 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2542 7.1881 1.6478 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5135 5.8873 2.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2681 5.2674 2.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3263 2.6110 1.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8775 2.3175 3.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6713 2.3222 1.5838 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1946 1.6211 0.4281 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0380 2.4934 -0.4336 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2085 3.1053 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0742 3.9123 -0.6543 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5505 2.9974 1.3659 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8683 0.3557 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9997 0.4959 1.3866 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3718 -0.9487 0.6011 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9684 -1.5765 -0.6077 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5329 -0.9324 -1.8622 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0364 -1.6928 -2.9512 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5227 -1.8124 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9468 -0.8956 -1.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7055 -2.8258 -0.2938 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5785 -3.3776 1.0243 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8168 -4.8168 1.2354 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1548 -5.3359 0.9329 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6103 -5.2885 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9266 -4.9437 -1.4256 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9436 -5.6642 -0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2571 -2.9384 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2040 -1.6862 1.8517 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1297 -3.7022 1.8558 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4099 -4.6193 0.9986 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3324 -5.9726 1.7527 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3431 -5.8024 2.9576 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9888 -4.2217 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8312 -5.2132 0.7218 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 -2.9623 0.4486 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2785 -2.0652 -0.6541 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1740 -2.5532 -1.5572 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1857 -1.5799 -2.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4648 -3.8002 -2.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0638 -0.6977 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1738 -0.3764 -0.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0124 0.2663 0.1788 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8903 -0.3122 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1725 1.0654 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4123 0.5513 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3329 -1.2391 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6137 -1.1279 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2566 -2.3863 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4245 -2.3229 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6127 0.8568 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8046 0.6752 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6502 -1.3759 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6290 0.0705 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6802 -2.0787 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5964 -0.6189 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6431 -1.4942 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6675 -2.9237 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4124 -3.3566 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6480 -3.5547 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6043 -2.4678 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0133 -1.3955 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8320 -1.3452 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3351 -0.2980 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2842 -0.4988 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7016 0.5602 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9379 1.8875 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 1.8889 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4187 0.1442 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3323 2.8458 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3766 2.5154 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6788 1.4579 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3040 3.9642 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4540 3.1110 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0529 4.6800 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1887 5.9347 -4.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2693 6.3714 -2.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2659 1.4666 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7840 3.3014 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3809 5.2260 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8131 4.5992 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3968 6.0386 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6177 7.1520 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1039 6.6977 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1237 5.8433 3.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9663 4.7624 3.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4281 2.6352 2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1131 0.0618 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3208 -2.8560 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0687 -5.4429 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6574 -4.9905 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6860 -3.6359 2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1747 -6.7274 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1425 -6.2242 3.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2369 -2.5848 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2012 -2.0205 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7012 -1.1352 -3.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9742 -3.7208 -2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9675 0.6752 1.1598 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
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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
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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 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
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20 21 1 0 0 0 0
20 22 2 0 0 0 0
18 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
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29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
26 35 1 0 0 0 0
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35 37 1 0 0 0 0
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39 40 1 0 0 0 0
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38 43 1 0 0 0 0
43 44 2 0 0 0 0
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49 51 1 0 0 0 0
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34 28 1 0 0 0 0
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10 93 1 0 0 0 0
10 94 1 0 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
13 99 1 6 0 0 0
14100 1 0 0 0 0
14101 1 0 0 0 0
17102 1 0 0 0 0
18103 1 1 0 0 0
19104 1 0 0 0 0
19105 1 0 0 0 0
21106 1 0 0 0 0
21107 1 0 0 0 0
25108 1 0 0 0 0
26109 1 6 0 0 0
27110 1 0 0 0 0
27111 1 0 0 0 0
29112 1 0 0 0 0
30113 1 0 0 0 0
32114 1 0 0 0 0
33115 1 0 0 0 0
34116 1 0 0 0 0
37117 1 0 0 0 0
38118 1 6 0 0 0
39119 1 0 0 0 0
39120 1 0 0 0 0
41121 1 0 0 0 0
41122 1 0 0 0 0
45123 1 0 0 0 0
46124 1 1 0 0 0
47125 1 0 0 0 0
47126 1 0 0 0 0
48127 1 0 0 0 0
51128 1 0 0 0 0
52129 1 1 0 0 0
53130 1 0 0 0 0
53131 1 0 0 0 0
54132 1 0 0 0 0
54133 1 0 0 0 0
57134 1 0 0 0 0
60135 1 0 0 0 0
61136 1 6 0 0 0
62137 1 0 0 0 0
62138 1 0 0 0 0
63139 1 0 0 0 0
66140 1 0 0 0 0
67141 1 6 0 0 0
68142 1 1 0 0 0
69143 1 0 0 0 0
69144 1 0 0 0 0
69145 1 0 0 0 0
70146 1 0 0 0 0
73147 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023014
> <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])(C([H])([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/C47H74N10O16/c1-25(2)11-9-7-5-4-6-8-10-12-28-20-38(64)51-32(21-36(48)62)43(69)53-31(19-27-13-15-29(61)16-14-27)42(68)54-33(22-37(49)63)44(70)56-34(23-58)45(71)52-30(17-18-39(65)66)41(67)55-35(24-59)46(72)57-40(26(3)60)47(73)50-28/h13-16,25-26,28,30-35,40,58-61H,4-12,17-24H2,1-3H3,(H2,48,62)(H2,49,63)(H,50,73)(H,51,64)(H,52,71)(H,53,69)(H,54,68)(H,55,67)(H,56,70)(H,57,72)(H,65,66)/t26-,28-,30+,31-,32+,33-,34+,35-,40+/m1/s1
> <INCHI_KEY>
GVLISDGZEVBRHD-QJFMAMMKSA-N
> <FORMULA>
C47H74N10O16
> <MOLECULAR_WEIGHT>
1035.163
> <EXACT_MASS>
1034.528426343
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
147
> <JCHEM_AVERAGE_POLARIZABILITY>
106.5373217056801
> <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]-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]propanoic acid
> <ALOGPS_LOGP>
-0.36
> <JCHEM_LOGP>
-4.018722565333333
> <ALOGPS_LOGS>
-4.21
> <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>
255.64050000000023
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.39e-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]-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023014 (Bacillomycin Lc 2)
RDKit 3D
147148 0 0 0 0 0 0 0 0999 V2000
12.9421 0.1914 1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9718 -0.7333 0.7646 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8628 -1.7163 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1597 0.1039 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1527 -0.6638 -0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1370 -1.3724 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1352 -2.1235 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0965 -2.8362 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3361 -1.8486 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6290 -0.8083 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9346 0.1230 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2073 1.2372 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0776 0.8024 -0.6562 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5161 2.1328 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3773 1.8828 -2.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7081 1.3916 -3.2495 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0198 2.1190 -1.8480 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5207 3.2294 -1.0520 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6513 3.8026 -1.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1289 4.2858 -3.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8285 5.6524 -3.4157 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9495 3.4678 -4.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9072 2.7750 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0955 2.6662 1.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1497 2.4558 0.8212 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3563 3.2454 0.9270 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1440 4.6419 1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4770 5.3033 1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9829 5.9884 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2200 6.6085 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0019 6.5667 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2542 7.1881 1.6478 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5135 5.8873 2.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2681 5.2674 2.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3263 2.6110 1.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8775 2.3175 3.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6713 2.3222 1.5838 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1946 1.6211 0.4281 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0380 2.4934 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2085 3.1053 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0742 3.9123 -0.6543 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5505 2.9974 1.3659 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8683 0.3557 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9997 0.4959 1.3866 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3718 -0.9487 0.6011 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9684 -1.5765 -0.6077 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5329 -0.9324 -1.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0364 -1.6928 -2.9512 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5227 -1.8124 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9468 -0.8956 -1.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7055 -2.8258 -0.2938 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5785 -3.3776 1.0243 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8168 -4.8168 1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1548 -5.3359 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6103 -5.2885 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9266 -4.9437 -1.4256 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9436 -5.6642 -0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2571 -2.9384 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2040 -1.6862 1.8517 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1297 -3.7022 1.8558 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4099 -4.6193 0.9986 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3324 -5.9726 1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3431 -5.8024 2.9576 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9888 -4.2217 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8312 -5.2132 0.7218 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 -2.9623 0.4486 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2785 -2.0652 -0.6541 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1740 -2.5532 -1.5572 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1857 -1.5799 -2.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4648 -3.8002 -2.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0638 -0.6977 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1738 -0.3764 -0.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0124 0.2663 0.1788 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8903 -0.3122 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1725 1.0654 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4123 0.5513 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3329 -1.2391 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6137 -1.1279 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2566 -2.3863 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4245 -2.3229 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6127 0.8568 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8046 0.6752 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6502 -1.3759 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6290 0.0705 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6802 -2.0787 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5964 -0.6189 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6431 -1.4942 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6675 -2.9237 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4124 -3.3566 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6480 -3.5547 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6043 -2.4678 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0133 -1.3955 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8320 -1.3452 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3351 -0.2980 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2842 -0.4988 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7016 0.5602 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9379 1.8875 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 1.8889 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4187 0.1442 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3323 2.8458 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3766 2.5154 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6788 1.4579 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3040 3.9642 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4540 3.1110 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0529 4.6800 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1887 5.9347 -4.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2693 6.3714 -2.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2659 1.4666 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7840 3.3014 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3809 5.2260 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8131 4.5992 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3968 6.0386 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6177 7.1520 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1039 6.6977 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1237 5.8433 3.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9663 4.7624 3.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4281 2.6352 2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2793 1.3862 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3831 1.9657 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3793 3.3092 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0757 3.7953 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7174 4.6220 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2975 -1.5516 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4618 -2.5991 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6128 -1.0361 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1131 0.0618 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7401 -2.0144 -3.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0252 -3.2655 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3208 -2.8560 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0687 -5.4429 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6574 -4.9905 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9549 -4.8825 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2463 -6.4427 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4407 -6.3534 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 -3.6359 2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8955 -4.8143 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1747 -6.7274 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3378 -6.3407 2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1425 -6.2242 3.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2369 -2.5848 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2012 -2.0205 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7190 -2.6709 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6739 -2.2138 -3.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9638 -0.9087 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7012 -1.1352 -3.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9742 -3.7208 -2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9675 0.6752 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 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 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 2 0
18 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
31 33 1 0
33 34 2 0
26 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
40 42 2 0
38 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
46 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
52 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
61 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
68 70 1 0
67 71 1 0
71 72 2 0
71 73 1 0
73 13 1 0
34 28 1 0
1 74 1 0
1 75 1 0
1 76 1 0
2 77 1 1
3 78 1 0
3 79 1 0
3 80 1 0
4 81 1 0
4 82 1 0
5 83 1 0
5 84 1 0
6 85 1 0
6 86 1 0
7 87 1 0
7 88 1 0
8 89 1 0
8 90 1 0
9 91 1 0
9 92 1 0
10 93 1 0
10 94 1 0
11 95 1 0
11 96 1 0
12 97 1 0
12 98 1 0
13 99 1 6
14100 1 0
14101 1 0
17102 1 0
18103 1 1
19104 1 0
19105 1 0
21106 1 0
21107 1 0
25108 1 0
26109 1 6
27110 1 0
27111 1 0
29112 1 0
30113 1 0
32114 1 0
33115 1 0
34116 1 0
37117 1 0
38118 1 6
39119 1 0
39120 1 0
41121 1 0
41122 1 0
45123 1 0
46124 1 1
47125 1 0
47126 1 0
48127 1 0
51128 1 0
52129 1 1
53130 1 0
53131 1 0
54132 1 0
54133 1 0
57134 1 0
60135 1 0
61136 1 6
62137 1 0
62138 1 0
63139 1 0
66140 1 0
67141 1 6
68142 1 1
69143 1 0
69144 1 0
69145 1 0
70146 1 0
73147 1 0
M END
PDB for NP0023014 (Bacillomycin Lc 2)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 12.942 0.191 1.508 0.00 0.00 C+0 HETATM 2 C UNK 0 11.972 -0.733 0.765 0.00 0.00 C+0 HETATM 3 C UNK 0 12.863 -1.716 0.013 0.00 0.00 C+0 HETATM 4 C UNK 0 11.160 0.104 -0.169 0.00 0.00 C+0 HETATM 5 C UNK 0 10.153 -0.664 -0.973 0.00 0.00 C+0 HETATM 6 C UNK 0 9.137 -1.372 -0.073 0.00 0.00 C+0 HETATM 7 C UNK 0 8.135 -2.123 -0.917 0.00 0.00 C+0 HETATM 8 C UNK 0 7.096 -2.836 -0.070 0.00 0.00 C+0 HETATM 9 C UNK 0 6.336 -1.849 0.792 0.00 0.00 C+0 HETATM 10 C UNK 0 5.629 -0.808 -0.041 0.00 0.00 C+0 HETATM 11 C UNK 0 4.935 0.123 0.929 0.00 0.00 C+0 HETATM 12 C UNK 0 4.207 1.237 0.278 0.00 0.00 C+0 HETATM 13 C UNK 0 3.078 0.802 -0.656 0.00 0.00 C+0 HETATM 14 C UNK 0 2.516 2.133 -1.204 0.00 0.00 C+0 HETATM 15 C UNK 0 1.377 1.883 -2.105 0.00 0.00 C+0 HETATM 16 O UNK 0 1.708 1.392 -3.249 0.00 0.00 O+0 HETATM 17 N UNK 0 0.020 2.119 -1.848 0.00 0.00 N+0 HETATM 18 C UNK 0 -0.521 3.229 -1.052 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.651 3.803 -1.863 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.129 4.286 -3.189 0.00 0.00 C+0 HETATM 21 N UNK 0 -0.829 5.652 -3.416 0.00 0.00 N+0 HETATM 22 O UNK 0 -0.950 3.468 -4.128 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.907 2.775 0.297 0.00 0.00 C+0 HETATM 24 O UNK 0 0.096 2.666 1.096 0.00 0.00 O+0 HETATM 25 N UNK 0 -2.150 2.456 0.821 0.00 0.00 N+0 HETATM 26 C UNK 0 -3.356 3.245 0.927 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.144 4.642 1.466 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.477 5.303 1.500 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.983 5.988 0.417 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.220 6.609 0.459 0.00 0.00 C+0 HETATM 31 C UNK 0 -7.002 6.567 1.591 0.00 0.00 C+0 HETATM 32 O UNK 0 -8.254 7.188 1.648 0.00 0.00 O+0 HETATM 33 C UNK 0 -6.513 5.887 2.684 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.268 5.267 2.631 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.326 2.611 1.867 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.878 2.317 3.014 0.00 0.00 O+0 HETATM 37 N UNK 0 -5.671 2.322 1.584 0.00 0.00 N+0 HETATM 38 C UNK 0 -6.195 1.621 0.428 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.038 2.493 -0.434 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.209 3.105 0.167 0.00 0.00 C+0 HETATM 41 N UNK 0 -9.074 3.912 -0.654 0.00 0.00 N+0 HETATM 42 O UNK 0 -8.550 2.997 1.366 0.00 0.00 O+0 HETATM 43 C UNK 0 -6.868 0.356 0.812 0.00 0.00 C+0 HETATM 44 O UNK 0 -8.000 0.496 1.387 0.00 0.00 O+0 HETATM 45 N UNK 0 -6.372 -0.949 0.601 0.00 0.00 N+0 HETATM 46 C UNK 0 -5.968 -1.577 -0.608 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.533 -0.932 -1.862 0.00 0.00 C+0 HETATM 48 O UNK 0 -6.036 -1.693 -2.951 0.00 0.00 O+0 HETATM 49 C UNK 0 -4.523 -1.812 -0.766 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.947 -0.896 -1.474 0.00 0.00 O+0 HETATM 51 N UNK 0 -3.705 -2.826 -0.294 0.00 0.00 N+0 HETATM 52 C UNK 0 -3.579 -3.378 1.024 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.817 -4.817 1.235 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.155 -5.336 0.933 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.610 -5.289 -0.459 0.00 0.00 C+0 HETATM 56 O UNK 0 -4.927 -4.944 -1.426 0.00 0.00 O+0 HETATM 57 O UNK 0 -6.944 -5.664 -0.751 0.00 0.00 O+0 HETATM 58 C UNK 0 -2.257 -2.938 1.591 0.00 0.00 C+0 HETATM 59 O UNK 0 -2.204 -1.686 1.852 0.00 0.00 O+0 HETATM 60 N UNK 0 -1.130 -3.702 1.856 0.00 0.00 N+0 HETATM 61 C UNK 0 -0.410 -4.619 0.999 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.332 -5.973 1.753 0.00 0.00 C+0 HETATM 63 O UNK 0 0.343 -5.802 2.958 0.00 0.00 O+0 HETATM 64 C UNK 0 0.989 -4.222 0.715 0.00 0.00 C+0 HETATM 65 O UNK 0 1.831 -5.213 0.722 0.00 0.00 O+0 HETATM 66 N UNK 0 1.523 -2.962 0.449 0.00 0.00 N+0 HETATM 67 C UNK 0 1.278 -2.065 -0.654 0.00 0.00 C+0 HETATM 68 C UNK 0 0.174 -2.553 -1.557 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.186 -1.580 -2.652 0.00 0.00 C+0 HETATM 70 O UNK 0 0.465 -3.800 -2.103 0.00 0.00 O+0 HETATM 71 C UNK 0 1.064 -0.698 -0.155 0.00 0.00 C+0 HETATM 72 O UNK 0 -0.174 -0.376 -0.015 0.00 0.00 O+0 HETATM 73 N UNK 0 2.012 0.266 0.179 0.00 0.00 N+0 HETATM 74 H UNK 0 13.890 -0.312 1.740 0.00 0.00 H+0 HETATM 75 H UNK 0 13.172 1.065 0.848 0.00 0.00 H+0 HETATM 76 H UNK 0 12.412 0.551 2.407 0.00 0.00 H+0 HETATM 77 H UNK 0 11.333 -1.239 1.492 0.00 0.00 H+0 HETATM 78 H UNK 0 13.614 -1.128 -0.571 0.00 0.00 H+0 HETATM 79 H UNK 0 12.257 -2.386 -0.627 0.00 0.00 H+0 HETATM 80 H UNK 0 13.425 -2.323 0.755 0.00 0.00 H+0 HETATM 81 H UNK 0 10.613 0.857 0.461 0.00 0.00 H+0 HETATM 82 H UNK 0 11.805 0.675 -0.873 0.00 0.00 H+0 HETATM 83 H UNK 0 10.650 -1.376 -1.637 0.00 0.00 H+0 HETATM 84 H UNK 0 9.629 0.071 -1.625 0.00 0.00 H+0 HETATM 85 H UNK 0 9.680 -2.079 0.584 0.00 0.00 H+0 HETATM 86 H UNK 0 8.596 -0.619 0.536 0.00 0.00 H+0 HETATM 87 H UNK 0 7.643 -1.494 -1.677 0.00 0.00 H+0 HETATM 88 H UNK 0 8.668 -2.924 -1.474 0.00 0.00 H+0 HETATM 89 H UNK 0 6.412 -3.357 -0.751 0.00 0.00 H+0 HETATM 90 H UNK 0 7.648 -3.555 0.568 0.00 0.00 H+0 HETATM 91 H UNK 0 5.604 -2.468 1.378 0.00 0.00 H+0 HETATM 92 H UNK 0 7.013 -1.395 1.543 0.00 0.00 H+0 HETATM 93 H UNK 0 4.832 -1.345 -0.610 0.00 0.00 H+0 HETATM 94 H UNK 0 6.335 -0.298 -0.693 0.00 0.00 H+0 HETATM 95 H UNK 0 4.284 -0.499 1.580 0.00 0.00 H+0 HETATM 96 H UNK 0 5.702 0.560 1.597 0.00 0.00 H+0 HETATM 97 H UNK 0 4.938 1.888 -0.272 0.00 0.00 H+0 HETATM 98 H UNK 0 3.806 1.889 1.093 0.00 0.00 H+0 HETATM 99 H UNK 0 3.419 0.144 -1.444 0.00 0.00 H+0 HETATM 100 H UNK 0 2.332 2.846 -0.396 0.00 0.00 H+0 HETATM 101 H UNK 0 3.377 2.515 -1.842 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.679 1.458 -2.251 0.00 0.00 H+0 HETATM 103 H UNK 0 0.304 3.964 -0.950 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.454 3.111 -2.081 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.053 4.680 -1.325 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.189 5.935 -4.174 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.269 6.371 -2.798 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.266 1.467 1.223 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.784 3.301 -0.107 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.381 5.226 0.960 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.813 4.599 2.547 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.397 6.039 -0.485 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.618 7.152 -0.405 0.00 0.00 H+0 HETATM 114 H UNK 0 -9.104 6.698 1.385 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.124 5.843 3.596 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.966 4.762 3.530 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.428 2.635 2.269 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.279 1.386 -0.213 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.383 1.966 -1.365 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.379 3.309 -0.823 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.076 3.795 -1.695 0.00 0.00 H+0 HETATM 122 H UNK 0 -9.717 4.622 -0.276 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.298 -1.552 1.480 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.462 -2.599 -0.597 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.613 -1.036 -1.877 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.113 0.062 -2.010 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.740 -2.014 -3.537 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.025 -3.265 -0.996 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.321 -2.856 1.726 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.069 -5.443 0.670 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.657 -4.990 2.349 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.955 -4.883 1.601 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.246 -6.443 1.221 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.441 -6.353 -0.235 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.686 -3.636 2.835 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.896 -4.814 0.029 0.00 0.00 H+0 HETATM 137 H UNK 0 0.175 -6.727 1.124 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.338 -6.341 2.011 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.143 -6.224 3.727 0.00 0.00 H+0 HETATM 140 H UNK 0 2.237 -2.585 1.152 0.00 0.00 H+0 HETATM 141 H UNK 0 2.201 -2.021 -1.306 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.719 -2.671 -0.916 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.674 -2.214 -3.453 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.964 -0.909 -2.294 0.00 0.00 H+0 HETATM 145 H UNK 0 0.701 -1.135 -3.099 0.00 0.00 H+0 HETATM 146 H UNK 0 0.974 -3.721 -2.963 0.00 0.00 H+0 HETATM 147 H UNK 0 1.968 0.675 1.160 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 1 3 4 77 CONECT 3 2 78 79 80 CONECT 4 2 5 81 82 CONECT 5 4 6 83 84 CONECT 6 5 7 85 86 CONECT 7 6 8 87 88 CONECT 8 7 9 89 90 CONECT 9 8 10 91 92 CONECT 10 9 11 93 94 CONECT 11 10 12 95 96 CONECT 12 11 13 97 98 CONECT 13 12 14 73 99 CONECT 14 13 15 100 101 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 102 CONECT 18 17 19 23 103 CONECT 19 18 20 104 105 CONECT 20 19 21 22 CONECT 21 20 106 107 CONECT 22 20 CONECT 23 18 24 25 CONECT 24 23 CONECT 25 23 26 108 CONECT 26 25 27 35 109 CONECT 27 26 28 110 111 CONECT 28 27 29 34 CONECT 29 28 30 112 CONECT 30 29 31 113 CONECT 31 30 32 33 CONECT 32 31 114 CONECT 33 31 34 115 CONECT 34 33 28 116 CONECT 35 26 36 37 CONECT 36 35 CONECT 37 35 38 117 CONECT 38 37 39 43 118 CONECT 39 38 40 119 120 CONECT 40 39 41 42 CONECT 41 40 121 122 CONECT 42 40 CONECT 43 38 44 45 CONECT 44 43 CONECT 45 43 46 123 CONECT 46 45 47 49 124 CONECT 47 46 48 125 126 CONECT 48 47 127 CONECT 49 46 50 51 CONECT 50 49 CONECT 51 49 52 128 CONECT 52 51 53 58 129 CONECT 53 52 54 130 131 CONECT 54 53 55 132 133 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 134 CONECT 58 52 59 60 CONECT 59 58 CONECT 60 58 61 135 CONECT 61 60 62 64 136 CONECT 62 61 63 137 138 CONECT 63 62 139 CONECT 64 61 65 66 CONECT 65 64 CONECT 66 64 67 140 CONECT 67 66 68 71 141 CONECT 68 67 69 70 142 CONECT 69 68 143 144 145 CONECT 70 68 146 CONECT 71 67 72 73 CONECT 72 71 CONECT 73 71 13 147 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 2 CONECT 78 3 CONECT 79 3 CONECT 80 3 CONECT 81 4 CONECT 82 4 CONECT 83 5 CONECT 84 5 CONECT 85 6 CONECT 86 6 CONECT 87 7 CONECT 88 7 CONECT 89 8 CONECT 90 8 CONECT 91 9 CONECT 92 9 CONECT 93 10 CONECT 94 10 CONECT 95 11 CONECT 96 11 CONECT 97 12 CONECT 98 12 CONECT 99 13 CONECT 100 14 CONECT 101 14 CONECT 102 17 CONECT 103 18 CONECT 104 19 CONECT 105 19 CONECT 106 21 CONECT 107 21 CONECT 108 25 CONECT 109 26 CONECT 110 27 CONECT 111 27 CONECT 112 29 CONECT 113 30 CONECT 114 32 CONECT 115 33 CONECT 116 34 CONECT 117 37 CONECT 118 38 CONECT 119 39 CONECT 120 39 CONECT 121 41 CONECT 122 41 CONECT 123 45 CONECT 124 46 CONECT 125 47 CONECT 126 47 CONECT 127 48 CONECT 128 51 CONECT 129 52 CONECT 130 53 CONECT 131 53 CONECT 132 54 CONECT 133 54 CONECT 134 57 CONECT 135 60 CONECT 136 61 CONECT 137 62 CONECT 138 62 CONECT 139 63 CONECT 140 66 CONECT 141 67 CONECT 142 68 CONECT 143 69 CONECT 144 69 CONECT 145 69 CONECT 146 70 CONECT 147 73 MASTER 0 0 0 0 0 0 0 0 147 0 296 0 END SMILES for NP0023014 (Bacillomycin Lc 2)[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])(C([H])([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 NP0023014 (Bacillomycin Lc 2)InChI=1S/C47H74N10O16/c1-25(2)11-9-7-5-4-6-8-10-12-28-20-38(64)51-32(21-36(48)62)43(69)53-31(19-27-13-15-29(61)16-14-27)42(68)54-33(22-37(49)63)44(70)56-34(23-58)45(71)52-30(17-18-39(65)66)41(67)55-35(24-59)46(72)57-40(26(3)60)47(73)50-28/h13-16,25-26,28,30-35,40,58-61H,4-12,17-24H2,1-3H3,(H2,48,62)(H2,49,63)(H,50,73)(H,51,64)(H,52,71)(H,53,69)(H,54,68)(H,55,67)(H,56,70)(H,57,72)(H,65,66)/t26-,28-,30+,31-,32+,33-,34+,35-,40+/m1/s1 3D Structure for NP0023014 (Bacillomycin Lc 2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C47H74N10O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1035.1630 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1034.52843 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]-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-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]-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CCCCCCCCC[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/C47H74N10O16/c1-25(2)11-9-7-5-4-6-8-10-12-28-20-38(64)51-32(21-36(48)62)43(69)53-31(19-27-13-15-29(61)16-14-27)42(68)54-33(22-37(49)63)44(70)56-34(23-58)45(71)52-30(17-18-39(65)66)41(67)55-35(24-59)46(72)57-40(26(3)60)47(73)50-28/h13-16,25-26,28,30-35,40,58-61H,4-12,17-24H2,1-3H3,(H2,48,62)(H2,49,63)(H,50,73)(H,51,64)(H,52,71)(H,53,69)(H,54,68)(H,55,67)(H,56,70)(H,57,72)(H,65,66)/t26-,28-,30+,31-,32+,33-,34+,35-,40+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GVLISDGZEVBRHD-QJFMAMMKSA-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 | NPA005433 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8733385 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10557997 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
