Showing NP-Card for Bacillomycin Lc 1 (NP0023013)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:08:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023013 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bacillomycin Lc 1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bacillomycin Lc 1 is found in Bacillus. Based on a literature review very few articles have been published on Bacillomycin Lc 1. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023013 (Bacillomycin Lc 1)
Mrv1652307042108133D
147148 0 0 0 0 999 V2000
10.9068 -0.2409 3.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0752 -0.0970 1.9991 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8275 0.8458 1.1052 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0111 2.2063 1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1217 0.9751 -0.2119 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7482 1.5088 -0.0192 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0729 1.6587 -1.3806 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9954 0.3340 -2.0559 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2330 -0.6921 -1.2870 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7777 -0.2217 -1.0956 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0992 -1.2948 -0.3383 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6915 -1.1105 0.0192 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6535 -1.0077 -1.0314 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8529 0.1667 -1.9412 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4959 0.5581 -2.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9171 -0.3950 -3.0917 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8814 1.7960 -2.3895 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1209 2.8591 -1.4395 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1765 4.1346 -2.1630 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0076 4.5453 -2.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0105 5.7580 -3.6926 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0809 3.8878 -3.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4072 2.7557 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2374 2.9397 0.8448 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8784 2.5157 0.2226 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1375 3.2802 0.2660 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9621 4.7285 0.2743 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1819 5.5134 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7576 6.1179 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9420 6.8647 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5575 7.0097 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7440 7.7546 -0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9948 6.4078 -1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8347 5.6805 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8528 2.8482 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6798 3.5776 2.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6666 1.7232 1.6681 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8626 1.3243 0.9679 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6947 2.4926 0.5056 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1608 3.3963 1.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1183 4.4041 1.1695 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8290 3.4033 2.7630 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6762 0.3820 1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2173 0.9397 2.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9100 -0.9897 1.5704 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6352 -1.6667 0.5656 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3072 -0.7442 -0.4349 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2165 0.0691 0.2310 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0034 -2.7846 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6074 -3.0633 -1.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9115 -3.5743 0.1640 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5310 -4.2503 1.3792 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8241 -5.7361 1.3596 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3412 -5.8555 1.1693 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6940 -7.3094 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7936 -8.1775 1.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0078 -7.7364 1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 -3.9216 1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9595 -2.6938 2.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9824 -4.7085 1.5924 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5044 -5.5665 0.5348 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4499 -6.9786 1.1731 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5831 -6.9684 2.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1327 -5.2683 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5773 -6.3206 -0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4882 -4.0232 -0.1189 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1324 -2.9501 -1.0172 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1859 -3.1857 -1.7029 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7280 -2.0299 -2.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2030 -4.3223 -2.4716 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2552 -1.6236 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8151 -1.2029 0.1997 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3760 -0.8028 -0.3427 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4499 0.6959 3.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6452 -1.0482 3.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2598 -0.5231 4.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0122 -1.0988 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0881 0.3110 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8411 0.4043 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0521 2.2754 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2541 2.3308 2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8742 3.0214 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0260 -0.0531 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7042 1.5720 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1442 0.8535 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7433 2.5119 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0707 2.1053 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6984 2.3346 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4345 0.4947 -3.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9992 -0.0245 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1563 -1.6033 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6291 -0.8839 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3856 -0.0511 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8114 0.7144 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2215 -2.2672 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6801 -1.4310 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6488 -0.2010 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4194 -1.9741 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6164 -1.9687 -1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3745 1.0178 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3736 -0.2154 -2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1246 1.9946 -3.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2498 2.6675 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5609 4.9933 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0224 4.0490 -2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0767 5.7229 -4.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0529 6.6595 -3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0932 1.5258 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6935 2.9521 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3971 5.0262 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3762 5.0602 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3027 6.0605 2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3778 7.3320 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7395 8.7460 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5156 6.5488 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4097 5.2218 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3851 0.9923 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4868 0.8110 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0310 3.1319 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5564 2.1679 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7120 4.9014 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2508 4.6721 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4705 -1.6124 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5458 -2.1580 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9114 -1.4089 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6059 -0.2064 -1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4260 -0.3552 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2142 -3.7329 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1031 -3.8834 2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3196 -6.2227 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6088 -6.1329 2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6698 -5.3424 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8943 -5.4016 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7942 -7.2586 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3370 -4.7012 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2153 -5.6409 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1151 -7.7028 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4252 -7.3030 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0998 -7.7026 2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3577 -3.8182 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8921 -2.9649 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9164 -3.3667 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8421 -2.1961 -2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6449 -1.0589 -1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3260 -2.0183 -3.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4598 -4.2705 -3.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3486 0.0738 0.2377 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
3 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 0 0 0 0
2 78 1 0 0 0 0
3 79 1 6 0 0 0
4 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 NP0023013 (Bacillomycin Lc 1)
RDKit 3D
147148 0 0 0 0 0 0 0 0999 V2000
10.9068 -0.2409 3.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0752 -0.0970 1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8275 0.8458 1.1052 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0111 2.2063 1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1217 0.9751 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7482 1.5088 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0729 1.6587 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9954 0.3340 -2.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2330 -0.6921 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7777 -0.2217 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0992 -1.2948 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6915 -1.1105 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6535 -1.0077 -1.0314 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8529 0.1667 -1.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4959 0.5581 -2.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9171 -0.3950 -3.0917 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8814 1.7960 -2.3895 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1209 2.8591 -1.4395 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1765 4.1346 -2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0076 4.5453 -2.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0105 5.7580 -3.6926 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0809 3.8878 -3.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4072 2.7557 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2374 2.9397 0.8448 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8784 2.5157 0.2226 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1375 3.2802 0.2660 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9621 4.7285 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1819 5.5134 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7576 6.1179 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9420 6.8647 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5575 7.0097 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7440 7.7546 -0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9948 6.4078 -1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8347 5.6805 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8528 2.8482 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6798 3.5776 2.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6666 1.7232 1.6681 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8626 1.3243 0.9679 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6947 2.4926 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1608 3.3963 1.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1183 4.4041 1.1695 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8290 3.4033 2.7630 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6762 0.3820 1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2173 0.9397 2.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9100 -0.9897 1.5704 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6352 -1.6667 0.5656 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3072 -0.7442 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2165 0.0691 0.2310 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0034 -2.7846 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6074 -3.0633 -1.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9115 -3.5743 0.1640 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5310 -4.2503 1.3792 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8241 -5.7361 1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3412 -5.8555 1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6940 -7.3094 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7936 -8.1775 1.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0078 -7.7364 1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 -3.9216 1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9595 -2.6938 2.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9824 -4.7085 1.5924 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5044 -5.5665 0.5348 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4499 -6.9786 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5831 -6.9684 2.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1327 -5.2683 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5773 -6.3206 -0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4882 -4.0232 -0.1189 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1324 -2.9501 -1.0172 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1859 -3.1857 -1.7029 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7280 -2.0299 -2.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2030 -4.3223 -2.4716 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2552 -1.6236 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8151 -1.2029 0.1997 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3760 -0.8028 -0.3427 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4499 0.6959 3.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6452 -1.0482 3.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2598 -0.5231 4.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0122 -1.0988 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0881 0.3110 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8411 0.4043 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0521 2.2754 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2541 2.3308 2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8742 3.0214 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0260 -0.0531 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7042 1.5720 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1442 0.8535 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7433 2.5119 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0707 2.1053 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6984 2.3346 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4345 0.4947 -3.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9992 -0.0245 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1563 -1.6033 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6291 -0.8839 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3856 -0.0511 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8114 0.7144 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2215 -2.2672 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6801 -1.4310 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6488 -0.2010 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4194 -1.9741 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6164 -1.9687 -1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3745 1.0178 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3736 -0.2154 -2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1246 1.9946 -3.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2498 2.6675 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5609 4.9933 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0224 4.0490 -2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0767 5.7229 -4.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0529 6.6595 -3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0932 1.5258 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6935 2.9521 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3971 5.0262 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3762 5.0602 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3027 6.0605 2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3778 7.3320 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7395 8.7460 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5156 6.5488 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4097 5.2218 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3851 0.9923 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4868 0.8110 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0310 3.1319 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5564 2.1679 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7120 4.9014 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2508 4.6721 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4705 -1.6124 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5458 -2.1580 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9114 -1.4089 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6059 -0.2064 -1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4260 -0.3552 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2142 -3.7329 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1031 -3.8834 2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3196 -6.2227 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6088 -6.1329 2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6698 -5.3424 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8943 -5.4016 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7942 -7.2586 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3370 -4.7012 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2153 -5.6409 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1151 -7.7028 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4252 -7.3030 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0998 -7.7026 2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3577 -3.8182 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8921 -2.9649 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9164 -3.3667 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8421 -2.1961 -2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6449 -1.0589 -1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3260 -2.0183 -3.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4598 -4.2705 -3.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3486 0.0738 0.2377 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
3 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 0
2 78 1 0
3 79 1 6
4 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 NP0023013 (Bacillomycin Lc 1)
Mrv1652307042108133D
147148 0 0 0 0 999 V2000
10.9068 -0.2409 3.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0752 -0.0970 1.9991 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8275 0.8458 1.1052 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0111 2.2063 1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1217 0.9751 -0.2119 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7482 1.5088 -0.0192 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0729 1.6587 -1.3806 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9954 0.3340 -2.0559 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2330 -0.6921 -1.2870 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7777 -0.2217 -1.0956 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0992 -1.2948 -0.3383 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6915 -1.1105 0.0192 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6535 -1.0077 -1.0314 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8529 0.1667 -1.9412 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4959 0.5581 -2.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9171 -0.3950 -3.0917 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8814 1.7960 -2.3895 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1209 2.8591 -1.4395 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1765 4.1346 -2.1630 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0076 4.5453 -2.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0105 5.7580 -3.6926 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0809 3.8878 -3.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4072 2.7557 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2374 2.9397 0.8448 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8784 2.5157 0.2226 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1375 3.2802 0.2660 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9621 4.7285 0.2743 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1819 5.5134 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7576 6.1179 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9420 6.8647 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5575 7.0097 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7440 7.7546 -0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9948 6.4078 -1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8347 5.6805 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8528 2.8482 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6798 3.5776 2.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6666 1.7232 1.6681 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8626 1.3243 0.9679 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6947 2.4926 0.5056 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1608 3.3963 1.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1183 4.4041 1.1695 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8290 3.4033 2.7630 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6762 0.3820 1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2173 0.9397 2.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9100 -0.9897 1.5704 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6352 -1.6667 0.5656 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3072 -0.7442 -0.4349 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2165 0.0691 0.2310 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0034 -2.7846 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6074 -3.0633 -1.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9115 -3.5743 0.1640 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5310 -4.2503 1.3792 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8241 -5.7361 1.3596 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3412 -5.8555 1.1693 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6940 -7.3094 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7936 -8.1775 1.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0078 -7.7364 1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 -3.9216 1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9595 -2.6938 2.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9824 -4.7085 1.5924 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5044 -5.5665 0.5348 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4499 -6.9786 1.1731 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5831 -6.9684 2.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1327 -5.2683 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5773 -6.3206 -0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4882 -4.0232 -0.1189 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1324 -2.9501 -1.0172 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1859 -3.1857 -1.7029 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7280 -2.0299 -2.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2030 -4.3223 -2.4716 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2552 -1.6236 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8151 -1.2029 0.1997 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3760 -0.8028 -0.3427 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4499 0.6959 3.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6452 -1.0482 3.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2598 -0.5231 4.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0122 -1.0988 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0881 0.3110 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8411 0.4043 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0521 2.2754 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2541 2.3308 2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8742 3.0214 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0260 -0.0531 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7042 1.5720 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1442 0.8535 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7433 2.5119 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0707 2.1053 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6984 2.3346 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4345 0.4947 -3.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9992 -0.0245 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1563 -1.6033 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6291 -0.8839 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3856 -0.0511 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8114 0.7144 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2215 -2.2672 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6801 -1.4310 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6488 -0.2010 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4194 -1.9741 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6164 -1.9687 -1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3745 1.0178 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3736 -0.2154 -2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1246 1.9946 -3.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2498 2.6675 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5609 4.9933 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0224 4.0490 -2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0767 5.7229 -4.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0529 6.6595 -3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0932 1.5258 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6935 2.9521 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3971 5.0262 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3762 5.0602 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3027 6.0605 2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3778 7.3320 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7395 8.7460 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5156 6.5488 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4097 5.2218 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3851 0.9923 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4868 0.8110 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0310 3.1319 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5564 2.1679 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7120 4.9014 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2508 4.6721 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4705 -1.6124 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5458 -2.1580 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9114 -1.4089 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6059 -0.2064 -1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4260 -0.3552 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2142 -3.7329 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1031 -3.8834 2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3196 -6.2227 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6088 -6.1329 2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6698 -5.3424 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8943 -5.4016 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7942 -7.2586 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3370 -4.7012 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2153 -5.6409 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1151 -7.7028 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4252 -7.3030 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0998 -7.7026 2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3577 -3.8182 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8921 -2.9649 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9164 -3.3667 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8421 -2.1961 -2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6449 -1.0589 -1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3260 -2.0183 -3.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4598 -4.2705 -3.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3486 0.0738 0.2377 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
3 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 0 0 0 0
2 78 1 0 0 0 0
3 79 1 6 0 0 0
4 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
> <DATABASE_ID>
NP0023013
> <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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H74N10O16/c1-4-25(2)11-9-7-5-6-8-10-12-28-20-38(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)/t25-,26+,28+,30-,31+,32-,33+,34-,35+,40-/m0/s1
> <INCHI_KEY>
NQVXMDQIMLSRNG-IYNWKNAZSA-N
> <FORMULA>
C47H74N10O16
> <MOLECULAR_WEIGHT>
1035.163
> <EXACT_MASS>
1034.528426343
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
147
> <JCHEM_AVERAGE_POLARIZABILITY>
107.26142225156832
> <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-[(9S)-9-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>
-0.28
> <JCHEM_LOGP>
-4.018722565333333
> <ALOGPS_LOGS>
-4.20
> <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>
6.49e-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-[(9S)-9-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 NP0023013 (Bacillomycin Lc 1)
RDKit 3D
147148 0 0 0 0 0 0 0 0999 V2000
10.9068 -0.2409 3.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0752 -0.0970 1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8275 0.8458 1.1052 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0111 2.2063 1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1217 0.9751 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7482 1.5088 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0729 1.6587 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9954 0.3340 -2.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2330 -0.6921 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7777 -0.2217 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0992 -1.2948 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6915 -1.1105 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6535 -1.0077 -1.0314 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8529 0.1667 -1.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4959 0.5581 -2.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9171 -0.3950 -3.0917 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8814 1.7960 -2.3895 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1209 2.8591 -1.4395 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1765 4.1346 -2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0076 4.5453 -2.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0105 5.7580 -3.6926 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0809 3.8878 -3.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4072 2.7557 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2374 2.9397 0.8448 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8784 2.5157 0.2226 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1375 3.2802 0.2660 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9621 4.7285 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1819 5.5134 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7576 6.1179 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9420 6.8647 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5575 7.0097 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7440 7.7546 -0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9948 6.4078 -1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8347 5.6805 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8528 2.8482 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6798 3.5776 2.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6666 1.7232 1.6681 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8626 1.3243 0.9679 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6947 2.4926 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1608 3.3963 1.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1183 4.4041 1.1695 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8290 3.4033 2.7630 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6762 0.3820 1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2173 0.9397 2.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9100 -0.9897 1.5704 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6352 -1.6667 0.5656 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3072 -0.7442 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2165 0.0691 0.2310 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0034 -2.7846 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6074 -3.0633 -1.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9115 -3.5743 0.1640 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5310 -4.2503 1.3792 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8241 -5.7361 1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3412 -5.8555 1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6940 -7.3094 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7936 -8.1775 1.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0078 -7.7364 1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 -3.9216 1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9595 -2.6938 2.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9824 -4.7085 1.5924 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5044 -5.5665 0.5348 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4499 -6.9786 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5831 -6.9684 2.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1327 -5.2683 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5773 -6.3206 -0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4882 -4.0232 -0.1189 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1324 -2.9501 -1.0172 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1859 -3.1857 -1.7029 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7280 -2.0299 -2.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2030 -4.3223 -2.4716 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2552 -1.6236 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8151 -1.2029 0.1997 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3760 -0.8028 -0.3427 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4499 0.6959 3.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6452 -1.0482 3.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2598 -0.5231 4.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0122 -1.0988 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0881 0.3110 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8411 0.4043 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0521 2.2754 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2541 2.3308 2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8742 3.0214 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0260 -0.0531 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7042 1.5720 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1442 0.8535 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7433 2.5119 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0707 2.1053 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6984 2.3346 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4345 0.4947 -3.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9992 -0.0245 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1563 -1.6033 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6291 -0.8839 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3856 -0.0511 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8114 0.7144 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2215 -2.2672 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6801 -1.4310 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6488 -0.2010 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4194 -1.9741 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6164 -1.9687 -1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3745 1.0178 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3736 -0.2154 -2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1246 1.9946 -3.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2498 2.6675 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5609 4.9933 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0224 4.0490 -2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0767 5.7229 -4.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0529 6.6595 -3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0932 1.5258 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6935 2.9521 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3971 5.0262 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3762 5.0602 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3027 6.0605 2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3778 7.3320 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7395 8.7460 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5156 6.5488 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4097 5.2218 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3851 0.9923 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4868 0.8110 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0310 3.1319 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5564 2.1679 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7120 4.9014 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2508 4.6721 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4705 -1.6124 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5458 -2.1580 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9114 -1.4089 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6059 -0.2064 -1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4260 -0.3552 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2142 -3.7329 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1031 -3.8834 2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3196 -6.2227 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6088 -6.1329 2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6698 -5.3424 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8943 -5.4016 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7942 -7.2586 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3370 -4.7012 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2153 -5.6409 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1151 -7.7028 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4252 -7.3030 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0998 -7.7026 2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3577 -3.8182 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8921 -2.9649 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9164 -3.3667 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8421 -2.1961 -2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6449 -1.0589 -1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3260 -2.0183 -3.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4598 -4.2705 -3.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3486 0.0738 0.2377 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
3 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 0
2 78 1 0
3 79 1 6
4 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 NP0023013 (Bacillomycin Lc 1)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 10.907 -0.241 3.281 0.00 0.00 C+0 HETATM 2 C UNK 0 10.075 -0.097 1.999 0.00 0.00 C+0 HETATM 3 C UNK 0 10.828 0.846 1.105 0.00 0.00 C+0 HETATM 4 C UNK 0 11.011 2.206 1.740 0.00 0.00 C+0 HETATM 5 C UNK 0 10.122 0.975 -0.212 0.00 0.00 C+0 HETATM 6 C UNK 0 8.748 1.509 -0.019 0.00 0.00 C+0 HETATM 7 C UNK 0 8.073 1.659 -1.381 0.00 0.00 C+0 HETATM 8 C UNK 0 7.995 0.334 -2.056 0.00 0.00 C+0 HETATM 9 C UNK 0 7.233 -0.692 -1.287 0.00 0.00 C+0 HETATM 10 C UNK 0 5.778 -0.222 -1.096 0.00 0.00 C+0 HETATM 11 C UNK 0 5.099 -1.295 -0.338 0.00 0.00 C+0 HETATM 12 C UNK 0 3.692 -1.111 0.019 0.00 0.00 C+0 HETATM 13 C UNK 0 2.654 -1.008 -1.031 0.00 0.00 C+0 HETATM 14 C UNK 0 2.853 0.167 -1.941 0.00 0.00 C+0 HETATM 15 C UNK 0 1.496 0.558 -2.489 0.00 0.00 C+0 HETATM 16 O UNK 0 0.917 -0.395 -3.092 0.00 0.00 O+0 HETATM 17 N UNK 0 0.881 1.796 -2.389 0.00 0.00 N+0 HETATM 18 C UNK 0 1.121 2.859 -1.440 0.00 0.00 C+0 HETATM 19 C UNK 0 1.177 4.135 -2.163 0.00 0.00 C+0 HETATM 20 C UNK 0 0.008 4.545 -2.949 0.00 0.00 C+0 HETATM 21 N UNK 0 0.011 5.758 -3.693 0.00 0.00 N+0 HETATM 22 O UNK 0 -1.081 3.888 -3.042 0.00 0.00 O+0 HETATM 23 C UNK 0 0.407 2.756 -0.166 0.00 0.00 C+0 HETATM 24 O UNK 0 1.237 2.940 0.845 0.00 0.00 O+0 HETATM 25 N UNK 0 -0.878 2.516 0.223 0.00 0.00 N+0 HETATM 26 C UNK 0 -2.138 3.280 0.266 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.962 4.729 0.274 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.182 5.513 0.268 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.758 6.118 1.346 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.942 6.865 1.224 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.558 7.010 0.012 0.00 0.00 C+0 HETATM 32 O UNK 0 -6.744 7.755 -0.128 0.00 0.00 O+0 HETATM 33 C UNK 0 -4.995 6.408 -1.094 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.835 5.681 -0.953 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.853 2.848 1.527 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.680 3.578 2.528 0.00 0.00 O+0 HETATM 37 N UNK 0 -3.667 1.723 1.668 0.00 0.00 N+0 HETATM 38 C UNK 0 -4.863 1.324 0.968 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.695 2.493 0.506 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.161 3.396 1.556 0.00 0.00 C+0 HETATM 41 N UNK 0 -7.118 4.404 1.169 0.00 0.00 N+0 HETATM 42 O UNK 0 -5.829 3.403 2.763 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.676 0.382 1.786 0.00 0.00 C+0 HETATM 44 O UNK 0 -6.217 0.940 2.820 0.00 0.00 O+0 HETATM 45 N UNK 0 -5.910 -0.990 1.570 0.00 0.00 N+0 HETATM 46 C UNK 0 -6.635 -1.667 0.566 0.00 0.00 C+0 HETATM 47 C UNK 0 -7.307 -0.744 -0.435 0.00 0.00 C+0 HETATM 48 O UNK 0 -8.216 0.069 0.231 0.00 0.00 O+0 HETATM 49 C UNK 0 -6.003 -2.785 -0.139 0.00 0.00 C+0 HETATM 50 O UNK 0 -6.607 -3.063 -1.259 0.00 0.00 O+0 HETATM 51 N UNK 0 -4.912 -3.574 0.164 0.00 0.00 N+0 HETATM 52 C UNK 0 -4.531 -4.250 1.379 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.824 -5.736 1.360 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.341 -5.856 1.169 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.694 -7.309 1.145 0.00 0.00 C+0 HETATM 56 O UNK 0 -5.794 -8.178 1.252 0.00 0.00 O+0 HETATM 57 O UNK 0 -8.008 -7.736 1.006 0.00 0.00 O+0 HETATM 58 C UNK 0 -3.115 -3.922 1.663 0.00 0.00 C+0 HETATM 59 O UNK 0 -2.959 -2.694 2.032 0.00 0.00 O+0 HETATM 60 N UNK 0 -1.982 -4.708 1.592 0.00 0.00 N+0 HETATM 61 C UNK 0 -1.504 -5.566 0.535 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.450 -6.979 1.173 0.00 0.00 C+0 HETATM 63 O UNK 0 -0.583 -6.968 2.263 0.00 0.00 O+0 HETATM 64 C UNK 0 -0.133 -5.268 0.065 0.00 0.00 C+0 HETATM 65 O UNK 0 0.577 -6.321 -0.209 0.00 0.00 O+0 HETATM 66 N UNK 0 0.488 -4.023 -0.119 0.00 0.00 N+0 HETATM 67 C UNK 0 0.132 -2.950 -1.017 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.186 -3.186 -1.703 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.728 -2.030 -2.467 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.203 -4.322 -2.472 0.00 0.00 O+0 HETATM 71 C UNK 0 0.255 -1.624 -0.381 0.00 0.00 C+0 HETATM 72 O UNK 0 -0.815 -1.203 0.200 0.00 0.00 O+0 HETATM 73 N UNK 0 1.376 -0.803 -0.343 0.00 0.00 N+0 HETATM 74 H UNK 0 11.450 0.696 3.470 0.00 0.00 H+0 HETATM 75 H UNK 0 11.645 -1.048 3.086 0.00 0.00 H+0 HETATM 76 H UNK 0 10.260 -0.523 4.130 0.00 0.00 H+0 HETATM 77 H UNK 0 10.012 -1.099 1.533 0.00 0.00 H+0 HETATM 78 H UNK 0 9.088 0.311 2.286 0.00 0.00 H+0 HETATM 79 H UNK 0 11.841 0.404 0.861 0.00 0.00 H+0 HETATM 80 H UNK 0 12.052 2.275 2.103 0.00 0.00 H+0 HETATM 81 H UNK 0 10.254 2.331 2.557 0.00 0.00 H+0 HETATM 82 H UNK 0 10.874 3.021 1.000 0.00 0.00 H+0 HETATM 83 H UNK 0 10.026 -0.053 -0.669 0.00 0.00 H+0 HETATM 84 H UNK 0 10.704 1.572 -0.945 0.00 0.00 H+0 HETATM 85 H UNK 0 8.144 0.854 0.632 0.00 0.00 H+0 HETATM 86 H UNK 0 8.743 2.512 0.489 0.00 0.00 H+0 HETATM 87 H UNK 0 7.071 2.105 -1.245 0.00 0.00 H+0 HETATM 88 H UNK 0 8.698 2.335 -2.031 0.00 0.00 H+0 HETATM 89 H UNK 0 7.434 0.495 -3.037 0.00 0.00 H+0 HETATM 90 H UNK 0 8.999 -0.025 -2.345 0.00 0.00 H+0 HETATM 91 H UNK 0 7.156 -1.603 -1.914 0.00 0.00 H+0 HETATM 92 H UNK 0 7.629 -0.884 -0.278 0.00 0.00 H+0 HETATM 93 H UNK 0 5.386 -0.051 -2.091 0.00 0.00 H+0 HETATM 94 H UNK 0 5.811 0.714 -0.498 0.00 0.00 H+0 HETATM 95 H UNK 0 5.221 -2.267 -0.911 0.00 0.00 H+0 HETATM 96 H UNK 0 5.680 -1.431 0.621 0.00 0.00 H+0 HETATM 97 H UNK 0 3.649 -0.201 0.720 0.00 0.00 H+0 HETATM 98 H UNK 0 3.419 -1.974 0.720 0.00 0.00 H+0 HETATM 99 H UNK 0 2.616 -1.969 -1.611 0.00 0.00 H+0 HETATM 100 H UNK 0 3.374 1.018 -1.533 0.00 0.00 H+0 HETATM 101 H UNK 0 3.374 -0.215 -2.880 0.00 0.00 H+0 HETATM 102 H UNK 0 0.125 1.995 -3.119 0.00 0.00 H+0 HETATM 103 H UNK 0 2.250 2.668 -1.183 0.00 0.00 H+0 HETATM 104 H UNK 0 1.561 4.993 -1.520 0.00 0.00 H+0 HETATM 105 H UNK 0 2.022 4.049 -2.917 0.00 0.00 H+0 HETATM 106 H UNK 0 0.077 5.723 -4.718 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.053 6.660 -3.201 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.093 1.526 0.621 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.693 2.952 -0.638 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.397 5.026 1.216 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.376 5.060 -0.614 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.303 6.061 2.333 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.378 7.332 2.087 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.739 8.746 -0.330 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.516 6.549 -2.028 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.410 5.222 -1.807 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.385 0.992 2.429 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.487 0.811 0.037 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.031 3.132 -0.169 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.556 2.168 -0.097 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.712 4.901 1.868 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.251 4.672 0.172 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.471 -1.612 2.324 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.546 -2.158 1.084 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.911 -1.409 -1.106 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.606 -0.206 -1.082 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.426 -0.355 1.089 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.214 -3.733 -0.636 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.103 -3.883 2.277 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.320 -6.223 0.532 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.609 -6.133 2.349 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.670 -5.342 0.255 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.894 -5.402 2.014 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.794 -7.259 1.408 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.337 -4.701 2.445 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.215 -5.641 -0.325 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.115 -7.703 0.400 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.425 -7.303 1.538 0.00 0.00 H+0 HETATM 139 H UNK 0 0.100 -7.703 2.191 0.00 0.00 H+0 HETATM 140 H UNK 0 1.358 -3.818 0.472 0.00 0.00 H+0 HETATM 141 H UNK 0 0.892 -2.965 -1.859 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.916 -3.367 -0.861 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.842 -2.196 -2.577 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.645 -1.059 -1.958 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.326 -2.018 -3.491 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.460 -4.271 -3.118 0.00 0.00 H+0 HETATM 147 H UNK 0 1.349 0.074 0.238 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 1 3 77 78 CONECT 3 2 4 5 79 CONECT 4 3 80 81 82 CONECT 5 3 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 2 CONECT 79 3 CONECT 80 4 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 NP0023013 (Bacillomycin Lc 1)[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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H] INCHI for NP0023013 (Bacillomycin Lc 1)InChI=1S/C47H74N10O16/c1-4-25(2)11-9-7-5-6-8-10-12-28-20-38(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)/t25-,26+,28+,30-,31+,32-,33+,34-,35+,40-/m0/s1 3D Structure for NP0023013 (Bacillomycin Lc 1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-[(9S)-9-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-[(9S)-9-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 | CCC(C)CCCCCCCC[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/c1-4-25(2)11-9-7-5-6-8-10-12-28-20-38(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)/t25?,26-,28-,30+,31-,32+,33-,34+,35-,40+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NQVXMDQIMLSRNG-IYNWKNAZSA-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 | NPA011738 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9978827 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11804162 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
