Showing NP-Card for Bacillomycin D (NP0021856)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:06:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:37:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021856 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bacillomycin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bacillomycin D is found in Bacillus and Bacillus velezensis. Bacillomycin D was first documented in 1984 (PMID: 6441791). Based on a literature review very few articles have been published on 3-{1,4,7,10,14,17,20-heptahydroxy-16,22-bis[(C-hydroxycarbonimidoyl)methyl]-9-(1-hydroxyethyl)-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-12-(9-methylundecyl)-23-oxo-3H,6H,9H,12H,13H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[1,2-j]1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl}propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021856 (Bacillomycin D)
Mrv1652307042108023D
150152 0 0 0 0 999 V2000
12.0927 0.7829 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0707 -0.6820 -0.8893 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3935 -1.5220 0.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4486 -2.9619 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9507 -1.0974 0.3782 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1475 -1.2150 -0.8709 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7178 -0.8124 -0.6791 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6485 0.6119 -0.2347 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1968 1.1010 -0.0101 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4039 1.0117 -1.2624 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0202 1.4962 -1.2865 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9286 0.9281 -0.5118 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0512 0.9567 0.9595 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7577 0.3546 1.5184 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8800 -1.1138 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8563 -1.6371 1.9763 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0708 -1.9329 0.5355 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3748 -1.9843 0.5192 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9784 -1.5474 1.8509 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5239 -2.4283 2.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2980 -3.5325 2.6565 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8680 -2.1949 4.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9771 -1.3172 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1901 -0.5369 -1.2942 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2849 -1.4340 -1.1156 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0314 -2.6708 -1.3250 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2427 -3.6606 -2.1419 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0124 -4.8936 -2.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9447 -5.9200 -1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6360 -7.0998 -1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4339 -7.2911 -2.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1328 -8.4879 -2.7756 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4945 -6.2781 -3.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7981 -5.0870 -3.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3013 -2.3740 -2.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1239 -1.8334 -3.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5933 -2.6256 -1.6292 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0832 -2.3589 -0.2872 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5444 -3.7495 0.2103 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6080 -4.3147 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4086 -5.0614 -1.7985 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8366 -4.1391 -0.2961 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2370 -1.4401 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2163 -1.7355 -1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4408 -0.2917 0.5260 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4049 0.0688 1.5981 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4218 0.5129 2.6671 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2061 1.0543 1.8916 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7237 0.9676 0.4862 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7617 1.1443 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0187 0.4391 -1.6302 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6163 1.9854 -0.5619 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6441 3.4306 -0.3135 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7683 4.1059 -1.6316 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8003 5.6073 -1.5312 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9278 6.1532 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8582 5.4649 -0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0480 7.5344 -0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5786 3.9074 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9919 4.9188 1.2930 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2718 3.5316 0.8114 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0438 3.6666 0.0797 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1044 3.7750 -1.3920 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6564 2.6735 -2.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1735 4.7622 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1299 5.8221 -0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5579 4.6791 1.8316 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3214 3.5543 2.3168 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6037 3.7181 3.8218 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4314 4.9545 4.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3401 2.6185 4.2568 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6086 3.3925 1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 4.4580 1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3803 2.2455 1.4972 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7483 0.9636 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5347 1.2950 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0995 1.2120 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1386 -1.0148 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6645 -0.8699 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9383 -1.3840 1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4032 -3.4302 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5670 -3.5501 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3691 -2.9475 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5434 -1.7659 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9657 -0.0528 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6454 -0.6135 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1999 -2.2903 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1969 -1.4512 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1825 -0.9493 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1329 0.7100 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1633 1.2688 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8684 0.4963 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3541 2.1761 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0220 1.5257 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4335 -0.0701 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0260 2.6317 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6865 1.4654 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7800 -0.1510 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9755 1.4594 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8133 0.1929 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9544 0.7383 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6361 0.5233 2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5839 -2.5993 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6342 -3.0872 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0813 -1.4748 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6384 -0.5159 2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2921 -3.6520 2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1598 -4.3034 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8055 -0.5436 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2765 -3.0483 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2200 -3.8338 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0503 -3.2583 -3.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3115 -5.7165 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5532 -7.8691 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7218 -8.6508 -3.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1115 -6.4187 -4.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9066 -4.3413 -4.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2844 -3.0365 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2368 -2.0784 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6924 -4.4403 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9485 -3.5874 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8666 -4.8489 -2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7690 -5.8784 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0948 -0.6952 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9514 0.9826 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1414 -0.3312 3.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9319 1.3163 3.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3679 0.3746 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0616 2.0857 2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5249 1.7723 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6976 1.5582 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6379 3.6308 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1188 3.7371 -2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8097 3.8409 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7485 6.0879 -2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8604 5.9308 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5200 8.0110 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1017 3.0445 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4550 2.7072 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0276 3.7924 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5177 4.7349 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4077 2.5366 -2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5618 5.5284 2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6558 2.6747 2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6877 3.7446 4.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9770 4.7918 5.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8186 5.8589 4.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2059 5.0807 3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2926 2.8254 3.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3872 2.3168 1.8706 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
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
53 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
62 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
68 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 13 1 0 0 0 0
34 28 1 0 0 0 0
49 45 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 0 0 0 0
2 79 1 0 0 0 0
3 80 1 1 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 0 0 0 0
6 87 1 0 0 0 0
7 88 1 0 0 0 0
7 89 1 0 0 0 0
8 90 1 0 0 0 0
8 91 1 0 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 0 0 0 0
10 95 1 0 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
13100 1 6 0 0 0
14101 1 0 0 0 0
14102 1 0 0 0 0
17103 1 0 0 0 0
18104 1 6 0 0 0
19105 1 0 0 0 0
19106 1 0 0 0 0
21107 1 0 0 0 0
21108 1 0 0 0 0
25109 1 0 0 0 0
26110 1 1 0 0 0
27111 1 0 0 0 0
27112 1 0 0 0 0
29113 1 0 0 0 0
30114 1 0 0 0 0
32115 1 0 0 0 0
33116 1 0 0 0 0
34117 1 0 0 0 0
37118 1 0 0 0 0
38119 1 1 0 0 0
39120 1 0 0 0 0
39121 1 0 0 0 0
41122 1 0 0 0 0
41123 1 0 0 0 0
46124 1 0 0 0 0
46125 1 0 0 0 0
47126 1 0 0 0 0
47127 1 0 0 0 0
48128 1 0 0 0 0
48129 1 0 0 0 0
49130 1 1 0 0 0
52131 1 0 0 0 0
53132 1 1 0 0 0
54133 1 0 0 0 0
54134 1 0 0 0 0
55135 1 0 0 0 0
55136 1 0 0 0 0
58137 1 0 0 0 0
61138 1 0 0 0 0
62139 1 6 0 0 0
63140 1 0 0 0 0
63141 1 0 0 0 0
64142 1 0 0 0 0
67143 1 0 0 0 0
68144 1 1 0 0 0
69145 1 1 0 0 0
70146 1 0 0 0 0
70147 1 0 0 0 0
70148 1 0 0 0 0
71149 1 0 0 0 0
74150 1 0 0 0 0
M END
3D MOL for NP0021856 (Bacillomycin D)
RDKit 3D
150152 0 0 0 0 0 0 0 0999 V2000
12.0927 0.7829 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0707 -0.6820 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3935 -1.5220 0.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4486 -2.9619 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9507 -1.0974 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1475 -1.2150 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7178 -0.8124 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6485 0.6119 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1968 1.1010 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4039 1.0117 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0202 1.4962 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9286 0.9281 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0512 0.9567 0.9595 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7577 0.3546 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8800 -1.1138 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8563 -1.6371 1.9763 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0708 -1.9329 0.5355 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3748 -1.9843 0.5192 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9784 -1.5474 1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5239 -2.4283 2.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2980 -3.5325 2.6565 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8680 -2.1949 4.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9771 -1.3172 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1901 -0.5369 -1.2942 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2849 -1.4340 -1.1156 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0314 -2.6708 -1.3250 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2427 -3.6606 -2.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0124 -4.8936 -2.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9447 -5.9200 -1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6360 -7.0998 -1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4339 -7.2911 -2.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1328 -8.4879 -2.7756 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4945 -6.2781 -3.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7981 -5.0870 -3.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3013 -2.3740 -2.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1239 -1.8334 -3.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5933 -2.6256 -1.6292 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0832 -2.3589 -0.2872 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5444 -3.7495 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6080 -4.3147 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4086 -5.0614 -1.7985 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8366 -4.1391 -0.2961 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2370 -1.4401 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2163 -1.7355 -1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4408 -0.2917 0.5260 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4049 0.0688 1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4218 0.5129 2.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2061 1.0543 1.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7237 0.9676 0.4862 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7617 1.1443 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0187 0.4391 -1.6302 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6163 1.9854 -0.5619 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6441 3.4306 -0.3135 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7683 4.1059 -1.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8003 5.6073 -1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9278 6.1532 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8582 5.4649 -0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0480 7.5344 -0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5786 3.9074 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9919 4.9188 1.2930 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2718 3.5316 0.8114 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0438 3.6666 0.0797 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1044 3.7750 -1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1299 5.8221 -0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5579 4.6791 1.8316 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3214 3.5543 2.3168 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6037 3.7181 3.8218 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4314 4.9545 4.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3401 2.6185 4.2568 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6086 3.3925 1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 4.4580 1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3803 2.2455 1.4972 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7483 0.9636 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5347 1.2950 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0995 1.2120 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1386 -1.0148 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6645 -0.8699 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9383 -1.3840 1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4032 -3.4302 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5670 -3.5501 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3691 -2.9475 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5434 -1.7659 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9657 -0.0528 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6454 -0.6135 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1999 -2.2903 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1969 -1.4512 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1825 -0.9493 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1329 0.7100 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1633 1.2688 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8684 0.4963 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3541 2.1761 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0220 1.5257 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4335 -0.0701 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0260 2.6317 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6865 1.4654 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7800 -0.1510 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9755 1.4594 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8133 0.1929 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9544 0.7383 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6361 0.5233 2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5839 -2.5993 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2921 -3.6520 2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1598 -4.3034 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8055 -0.5436 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2765 -3.0483 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2200 -3.8338 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0503 -3.2583 -3.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3115 -5.7165 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5532 -7.8691 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7218 -8.6508 -3.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9066 -4.3413 -4.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5618 5.5284 2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6558 2.6747 2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6877 3.7446 4.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9770 4.7918 5.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8186 5.8589 4.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2059 5.0807 3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2926 2.8254 3.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3872 2.3168 1.8706 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
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
53 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
62 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
69 71 1 0
68 72 1 0
72 73 2 0
72 74 1 0
74 13 1 0
34 28 1 0
49 45 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 0
2 79 1 0
3 80 1 1
4 81 1 0
4 82 1 0
4 83 1 0
5 84 1 0
5 85 1 0
6 86 1 0
6 87 1 0
7 88 1 0
7 89 1 0
8 90 1 0
8 91 1 0
9 92 1 0
9 93 1 0
10 94 1 0
10 95 1 0
11 96 1 0
11 97 1 0
12 98 1 0
12 99 1 0
13100 1 6
14101 1 0
14102 1 0
17103 1 0
18104 1 6
19105 1 0
19106 1 0
21107 1 0
21108 1 0
25109 1 0
26110 1 1
27111 1 0
27112 1 0
29113 1 0
30114 1 0
32115 1 0
33116 1 0
34117 1 0
37118 1 0
38119 1 1
39120 1 0
39121 1 0
41122 1 0
41123 1 0
46124 1 0
46125 1 0
47126 1 0
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48128 1 0
48129 1 0
49130 1 1
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54133 1 0
54134 1 0
55135 1 0
55136 1 0
58137 1 0
61138 1 0
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64142 1 0
67143 1 0
68144 1 1
69145 1 1
70146 1 0
70147 1 0
70148 1 0
71149 1 0
74150 1 0
M END
3D SDF for NP0021856 (Bacillomycin D)
Mrv1652307042108023D
150152 0 0 0 0 999 V2000
12.0927 0.7829 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0707 -0.6820 -0.8893 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3935 -1.5220 0.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4486 -2.9619 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9507 -1.0974 0.3782 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1475 -1.2150 -0.8709 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7178 -0.8124 -0.6791 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6485 0.6119 -0.2347 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1968 1.1010 -0.0101 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4039 1.0117 -1.2624 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0202 1.4962 -1.2865 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9286 0.9281 -0.5118 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0512 0.9567 0.9595 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7577 0.3546 1.5184 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8800 -1.1138 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8563 -1.6371 1.9763 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0708 -1.9329 0.5355 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3748 -1.9843 0.5192 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9784 -1.5474 1.8509 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5239 -2.4283 2.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2980 -3.5325 2.6565 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8680 -2.1949 4.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9771 -1.3172 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1901 -0.5369 -1.2942 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2849 -1.4340 -1.1156 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0314 -2.6708 -1.3250 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2427 -3.6606 -2.1419 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0124 -4.8936 -2.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9447 -5.9200 -1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6360 -7.0998 -1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4339 -7.2911 -2.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1328 -8.4879 -2.7756 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4945 -6.2781 -3.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5444 -3.7495 0.2103 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6080 -4.3147 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4086 -5.0614 -1.7985 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8366 -4.1391 -0.2961 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2370 -1.4401 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2163 -1.7355 -1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4408 -0.2917 0.5260 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4049 0.0688 1.5981 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4218 0.5129 2.6671 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2061 1.0543 1.8916 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7237 0.9676 0.4862 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7617 1.1443 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0187 0.4391 -1.6302 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6163 1.9854 -0.5619 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6441 3.4306 -0.3135 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7683 4.1059 -1.6316 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8003 5.6073 -1.5312 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9278 6.1532 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8582 5.4649 -0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0480 7.5344 -0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5786 3.9074 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9919 4.9188 1.2930 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2718 3.5316 0.8114 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0438 3.6666 0.0797 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1044 3.7750 -1.3920 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6564 2.6735 -2.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1735 4.7622 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1299 5.8221 -0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5579 4.6791 1.8316 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3214 3.5543 2.3168 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6037 3.7181 3.8218 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4314 4.9545 4.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3401 2.6185 4.2568 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6086 3.3925 1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 4.4580 1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3803 2.2455 1.4972 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7483 0.9636 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5347 1.2950 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0995 1.2120 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1386 -1.0148 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6645 -0.8699 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9383 -1.3840 1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4032 -3.4302 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5670 -3.5501 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3691 -2.9475 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5434 -1.7659 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9657 -0.0528 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6454 -0.6135 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1999 -2.2903 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1969 -1.4512 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1825 -0.9493 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1329 0.7100 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1633 1.2688 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8684 0.4963 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3541 2.1761 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0220 1.5257 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4335 -0.0701 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0260 2.6317 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6865 1.4654 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7800 -0.1510 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9755 1.4594 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8133 0.1929 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9544 0.7383 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6361 0.5233 2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5839 -2.5993 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6342 -3.0872 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0813 -1.4748 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6384 -0.5159 2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2921 -3.6520 2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1598 -4.3034 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8055 -0.5436 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2765 -3.0483 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9514 0.9826 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1414 -0.3312 3.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9319 1.3163 3.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3679 0.3746 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0616 2.0857 2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5249 1.7723 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6976 1.5582 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1188 3.7371 -2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1017 3.0445 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5618 5.5284 2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6558 2.6747 2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6877 3.7446 4.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9770 4.7918 5.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8186 5.8589 4.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2059 5.0807 3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2926 2.8254 3.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3872 2.3168 1.8706 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
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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
35 36 2 0 0 0 0
35 37 1 0 0 0 0
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38 39 1 0 0 0 0
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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
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
53 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
62 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
68 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 13 1 0 0 0 0
34 28 1 0 0 0 0
49 45 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 0 0 0 0
2 79 1 0 0 0 0
3 80 1 1 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 0 0 0 0
6 87 1 0 0 0 0
7 88 1 0 0 0 0
7 89 1 0 0 0 0
8 90 1 0 0 0 0
8 91 1 0 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 0 0 0 0
10 95 1 0 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
13100 1 6 0 0 0
14101 1 0 0 0 0
14102 1 0 0 0 0
17103 1 0 0 0 0
18104 1 6 0 0 0
19105 1 0 0 0 0
19106 1 0 0 0 0
21107 1 0 0 0 0
21108 1 0 0 0 0
25109 1 0 0 0 0
26110 1 1 0 0 0
27111 1 0 0 0 0
27112 1 0 0 0 0
29113 1 0 0 0 0
30114 1 0 0 0 0
32115 1 0 0 0 0
33116 1 0 0 0 0
34117 1 0 0 0 0
37118 1 0 0 0 0
38119 1 1 0 0 0
39120 1 0 0 0 0
39121 1 0 0 0 0
41122 1 0 0 0 0
41123 1 0 0 0 0
46124 1 0 0 0 0
46125 1 0 0 0 0
47126 1 0 0 0 0
47127 1 0 0 0 0
48128 1 0 0 0 0
48129 1 0 0 0 0
49130 1 1 0 0 0
52131 1 0 0 0 0
53132 1 1 0 0 0
54133 1 0 0 0 0
54134 1 0 0 0 0
55135 1 0 0 0 0
55136 1 0 0 0 0
58137 1 0 0 0 0
61138 1 0 0 0 0
62139 1 6 0 0 0
63140 1 0 0 0 0
63141 1 0 0 0 0
64142 1 0 0 0 0
67143 1 0 0 0 0
68144 1 1 0 0 0
69145 1 1 0 0 0
70146 1 0 0 0 0
70147 1 0 0 0 0
70148 1 0 0 0 0
71149 1 0 0 0 0
74150 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021856
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]2([H])N(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])C([H])([H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H76N10O15/c1-4-27(2)12-9-7-5-6-8-10-13-30-23-40(65)53-34(24-38(50)63)45(70)55-33(22-29-15-17-31(62)18-16-29)44(69)56-35(25-39(51)64)49(74)59-21-11-14-37(59)47(72)54-32(19-20-41(66)67)43(68)57-36(26-60)46(71)58-42(28(3)61)48(73)52-30/h15-18,27-28,30,32-37,42,60-62H,4-14,19-26H2,1-3H3,(H2,50,63)(H2,51,64)(H,52,73)(H,53,65)(H,54,72)(H,55,70)(H,56,69)(H,57,68)(H,58,71)(H,66,67)/t27-,28-,30+,32+,33+,34-,35+,36-,37-,42+/m0/s1
> <INCHI_KEY>
DFIMCVVZHWXEGI-UHFFFAOYSA-N
> <FORMULA>
C49H76N10O15
> <MOLECULAR_WEIGHT>
1045.202
> <EXACT_MASS>
1044.549161787
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
108.88376088226912
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3R,6S,9R,12R,16S,19R,22R,27aS)-16,22-bis(carbamoylmethyl)-9-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-12-[(9S)-9-methylundecyl]-1,4,7,10,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[1,2-j]1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]propanoic acid
> <ALOGPS_LOGP>
0.37
> <JCHEM_LOGP>
-2.699147020999999
> <ALOGPS_LOGS>
-4.15
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.49580862556032
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9820290714247935
> <JCHEM_PKA_STRONGEST_BASIC>
-5.95833158675923
> <JCHEM_POLAR_SURFACE_AREA>
408.17999999999995
> <JCHEM_REFRACTIVITY>
261.7859000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.42e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6S,9R,12R,16S,19R,22R,27aS)-16,22-bis(carbamoylmethyl)-9-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-12-[(9S)-9-methylundecyl]-1,4,7,10,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[1,2-j]1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021856 (Bacillomycin D)
RDKit 3D
150152 0 0 0 0 0 0 0 0999 V2000
12.0927 0.7829 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0707 -0.6820 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3935 -1.5220 0.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4486 -2.9619 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9507 -1.0974 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1475 -1.2150 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7178 -0.8124 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6485 0.6119 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1968 1.1010 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4039 1.0117 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0202 1.4962 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9286 0.9281 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0512 0.9567 0.9595 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7577 0.3546 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8800 -1.1138 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8563 -1.6371 1.9763 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0708 -1.9329 0.5355 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3748 -1.9843 0.5192 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9784 -1.5474 1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5239 -2.4283 2.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2980 -3.5325 2.6565 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8680 -2.1949 4.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9771 -1.3172 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1901 -0.5369 -1.2942 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2849 -1.4340 -1.1156 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0314 -2.6708 -1.3250 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2427 -3.6606 -2.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0124 -4.8936 -2.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9447 -5.9200 -1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6360 -7.0998 -1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4339 -7.2911 -2.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1328 -8.4879 -2.7756 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4945 -6.2781 -3.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7981 -5.0870 -3.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3013 -2.3740 -2.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1239 -1.8334 -3.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5933 -2.6256 -1.6292 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0832 -2.3589 -0.2872 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5444 -3.7495 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6080 -4.3147 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4086 -5.0614 -1.7985 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8366 -4.1391 -0.2961 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2370 -1.4401 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2163 -1.7355 -1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4408 -0.2917 0.5260 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4049 0.0688 1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4218 0.5129 2.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2061 1.0543 1.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7237 0.9676 0.4862 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7617 1.1443 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0187 0.4391 -1.6302 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6163 1.9854 -0.5619 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6441 3.4306 -0.3135 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7683 4.1059 -1.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8003 5.6073 -1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9278 6.1532 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8582 5.4649 -0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0480 7.5344 -0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5786 3.9074 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9919 4.9188 1.2930 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2718 3.5316 0.8114 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0438 3.6666 0.0797 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1044 3.7750 -1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6564 2.6735 -2.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1735 4.7622 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1299 5.8221 -0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5579 4.6791 1.8316 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3214 3.5543 2.3168 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6037 3.7181 3.8218 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4314 4.9545 4.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3401 2.6185 4.2568 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6086 3.3925 1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 4.4580 1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3803 2.2455 1.4972 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7483 0.9636 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5347 1.2950 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0995 1.2120 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1386 -1.0148 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6645 -0.8699 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9383 -1.3840 1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4032 -3.4302 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5670 -3.5501 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3691 -2.9475 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5434 -1.7659 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9657 -0.0528 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6454 -0.6135 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1999 -2.2903 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1969 -1.4512 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1825 -0.9493 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1329 0.7100 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1633 1.2688 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8684 0.4963 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3541 2.1761 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0220 1.5257 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4335 -0.0701 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0260 2.6317 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6865 1.4654 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7800 -0.1510 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9755 1.4594 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8133 0.1929 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9544 0.7383 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6361 0.5233 2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5839 -2.5993 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6342 -3.0872 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0813 -1.4748 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6384 -0.5159 2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2921 -3.6520 2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1598 -4.3034 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8055 -0.5436 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2765 -3.0483 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2200 -3.8338 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0503 -3.2583 -3.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3115 -5.7165 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5532 -7.8691 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7218 -8.6508 -3.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1115 -6.4187 -4.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9066 -4.3413 -4.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2844 -3.0365 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2368 -2.0784 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6924 -4.4403 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9485 -3.5874 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8666 -4.8489 -2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7690 -5.8784 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0948 -0.6952 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9514 0.9826 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1414 -0.3312 3.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9319 1.3163 3.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3679 0.3746 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0616 2.0857 2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5249 1.7723 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6976 1.5582 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6379 3.6308 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1188 3.7371 -2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8097 3.8409 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7485 6.0879 -2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8604 5.9308 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5200 8.0110 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1017 3.0445 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4550 2.7072 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0276 3.7924 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5177 4.7349 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4077 2.5366 -2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5618 5.5284 2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6558 2.6747 2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6877 3.7446 4.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9770 4.7918 5.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8186 5.8589 4.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2059 5.0807 3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2926 2.8254 3.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3872 2.3168 1.8706 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
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
53 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
62 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
69 71 1 0
68 72 1 0
72 73 2 0
72 74 1 0
74 13 1 0
34 28 1 0
49 45 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 0
2 79 1 0
3 80 1 1
4 81 1 0
4 82 1 0
4 83 1 0
5 84 1 0
5 85 1 0
6 86 1 0
6 87 1 0
7 88 1 0
7 89 1 0
8 90 1 0
8 91 1 0
9 92 1 0
9 93 1 0
10 94 1 0
10 95 1 0
11 96 1 0
11 97 1 0
12 98 1 0
12 99 1 0
13100 1 6
14101 1 0
14102 1 0
17103 1 0
18104 1 6
19105 1 0
19106 1 0
21107 1 0
21108 1 0
25109 1 0
26110 1 1
27111 1 0
27112 1 0
29113 1 0
30114 1 0
32115 1 0
33116 1 0
34117 1 0
37118 1 0
38119 1 1
39120 1 0
39121 1 0
41122 1 0
41123 1 0
46124 1 0
46125 1 0
47126 1 0
47127 1 0
48128 1 0
48129 1 0
49130 1 1
52131 1 0
53132 1 1
54133 1 0
54134 1 0
55135 1 0
55136 1 0
58137 1 0
61138 1 0
62139 1 6
63140 1 0
63141 1 0
64142 1 0
67143 1 0
68144 1 1
69145 1 1
70146 1 0
70147 1 0
70148 1 0
71149 1 0
74150 1 0
M END
PDB for NP0021856 (Bacillomycin D)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 12.093 0.783 -0.571 0.00 0.00 C+0 HETATM 2 C UNK 0 12.071 -0.682 -0.889 0.00 0.00 C+0 HETATM 3 C UNK 0 11.393 -1.522 0.157 0.00 0.00 C+0 HETATM 4 C UNK 0 11.449 -2.962 -0.301 0.00 0.00 C+0 HETATM 5 C UNK 0 9.951 -1.097 0.378 0.00 0.00 C+0 HETATM 6 C UNK 0 9.148 -1.215 -0.871 0.00 0.00 C+0 HETATM 7 C UNK 0 7.718 -0.812 -0.679 0.00 0.00 C+0 HETATM 8 C UNK 0 7.649 0.612 -0.235 0.00 0.00 C+0 HETATM 9 C UNK 0 6.197 1.101 -0.010 0.00 0.00 C+0 HETATM 10 C UNK 0 5.404 1.012 -1.262 0.00 0.00 C+0 HETATM 11 C UNK 0 4.020 1.496 -1.287 0.00 0.00 C+0 HETATM 12 C UNK 0 2.929 0.928 -0.512 0.00 0.00 C+0 HETATM 13 C UNK 0 3.051 0.957 0.960 0.00 0.00 C+0 HETATM 14 C UNK 0 1.758 0.355 1.518 0.00 0.00 C+0 HETATM 15 C UNK 0 1.880 -1.114 1.324 0.00 0.00 C+0 HETATM 16 O UNK 0 2.856 -1.637 1.976 0.00 0.00 O+0 HETATM 17 N UNK 0 1.071 -1.933 0.536 0.00 0.00 N+0 HETATM 18 C UNK 0 -0.375 -1.984 0.519 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.978 -1.547 1.851 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.524 -2.428 2.939 0.00 0.00 C+0 HETATM 21 N UNK 0 0.298 -3.533 2.656 0.00 0.00 N+0 HETATM 22 O UNK 0 -0.868 -2.195 4.112 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.977 -1.317 -0.644 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.190 -0.537 -1.294 0.00 0.00 O+0 HETATM 25 N UNK 0 -2.285 -1.434 -1.116 0.00 0.00 N+0 HETATM 26 C UNK 0 -3.031 -2.671 -1.325 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.243 -3.661 -2.142 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.012 -4.894 -2.316 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.945 -5.920 -1.365 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.636 -7.100 -1.508 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.434 -7.291 -2.632 0.00 0.00 C+0 HETATM 32 O UNK 0 -5.133 -8.488 -2.776 0.00 0.00 O+0 HETATM 33 C UNK 0 -4.495 -6.278 -3.559 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.798 -5.087 -3.417 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.301 -2.374 -2.067 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.124 -1.833 -3.215 0.00 0.00 O+0 HETATM 37 N UNK 0 -5.593 -2.626 -1.629 0.00 0.00 N+0 HETATM 38 C UNK 0 -6.083 -2.359 -0.287 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.544 -3.749 0.210 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.608 -4.315 -0.624 0.00 0.00 C+0 HETATM 41 N UNK 0 -7.409 -5.061 -1.799 0.00 0.00 N+0 HETATM 42 O UNK 0 -8.837 -4.139 -0.296 0.00 0.00 O+0 HETATM 43 C UNK 0 -7.237 -1.440 -0.241 0.00 0.00 C+0 HETATM 44 O UNK 0 -8.216 -1.736 -1.026 0.00 0.00 O+0 HETATM 45 N UNK 0 -7.441 -0.292 0.526 0.00 0.00 N+0 HETATM 46 C UNK 0 -8.405 0.069 1.598 0.00 0.00 C+0 HETATM 47 C UNK 0 -7.422 0.513 2.667 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.206 1.054 1.892 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.724 0.968 0.486 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.762 1.144 -0.578 0.00 0.00 C+0 HETATM 51 O UNK 0 -6.019 0.439 -1.630 0.00 0.00 O+0 HETATM 52 N UNK 0 -4.616 1.985 -0.562 0.00 0.00 N+0 HETATM 53 C UNK 0 -4.644 3.431 -0.314 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.768 4.106 -1.632 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.800 5.607 -1.531 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.928 6.153 -0.763 0.00 0.00 C+0 HETATM 57 O UNK 0 -6.858 5.465 -0.267 0.00 0.00 O+0 HETATM 58 O UNK 0 -6.048 7.534 -0.520 0.00 0.00 O+0 HETATM 59 C UNK 0 -3.579 3.907 0.575 0.00 0.00 C+0 HETATM 60 O UNK 0 -3.992 4.919 1.293 0.00 0.00 O+0 HETATM 61 N UNK 0 -2.272 3.532 0.811 0.00 0.00 N+0 HETATM 62 C UNK 0 -1.044 3.667 0.080 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.104 3.775 -1.392 0.00 0.00 C+0 HETATM 64 O UNK 0 -1.656 2.674 -2.016 0.00 0.00 O+0 HETATM 65 C UNK 0 -0.174 4.762 0.648 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.130 5.822 -0.030 0.00 0.00 O+0 HETATM 67 N UNK 0 0.558 4.679 1.832 0.00 0.00 N+0 HETATM 68 C UNK 0 1.321 3.554 2.317 0.00 0.00 C+0 HETATM 69 C UNK 0 1.604 3.718 3.822 0.00 0.00 C+0 HETATM 70 C UNK 0 2.431 4.955 4.077 0.00 0.00 C+0 HETATM 71 O UNK 0 2.340 2.619 4.257 0.00 0.00 O+0 HETATM 72 C UNK 0 2.609 3.393 1.599 0.00 0.00 C+0 HETATM 73 O UNK 0 3.030 4.458 1.015 0.00 0.00 O+0 HETATM 74 N UNK 0 3.380 2.245 1.497 0.00 0.00 N+0 HETATM 75 H UNK 0 12.748 0.964 0.302 0.00 0.00 H+0 HETATM 76 H UNK 0 12.535 1.295 -1.471 0.00 0.00 H+0 HETATM 77 H UNK 0 11.100 1.212 -0.367 0.00 0.00 H+0 HETATM 78 H UNK 0 13.139 -1.015 -0.925 0.00 0.00 H+0 HETATM 79 H UNK 0 11.665 -0.870 -1.909 0.00 0.00 H+0 HETATM 80 H UNK 0 11.938 -1.384 1.104 0.00 0.00 H+0 HETATM 81 H UNK 0 12.403 -3.430 0.041 0.00 0.00 H+0 HETATM 82 H UNK 0 10.567 -3.550 0.058 0.00 0.00 H+0 HETATM 83 H UNK 0 11.369 -2.947 -1.415 0.00 0.00 H+0 HETATM 84 H UNK 0 9.543 -1.766 1.143 0.00 0.00 H+0 HETATM 85 H UNK 0 9.966 -0.053 0.759 0.00 0.00 H+0 HETATM 86 H UNK 0 9.645 -0.614 -1.676 0.00 0.00 H+0 HETATM 87 H UNK 0 9.200 -2.290 -1.206 0.00 0.00 H+0 HETATM 88 H UNK 0 7.197 -1.451 0.060 0.00 0.00 H+0 HETATM 89 H UNK 0 7.183 -0.949 -1.657 0.00 0.00 H+0 HETATM 90 H UNK 0 8.133 0.710 0.775 0.00 0.00 H+0 HETATM 91 H UNK 0 8.163 1.269 -0.946 0.00 0.00 H+0 HETATM 92 H UNK 0 5.868 0.496 0.842 0.00 0.00 H+0 HETATM 93 H UNK 0 6.354 2.176 0.310 0.00 0.00 H+0 HETATM 94 H UNK 0 6.022 1.526 -2.082 0.00 0.00 H+0 HETATM 95 H UNK 0 5.434 -0.070 -1.645 0.00 0.00 H+0 HETATM 96 H UNK 0 4.026 2.632 -1.108 0.00 0.00 H+0 HETATM 97 H UNK 0 3.687 1.465 -2.393 0.00 0.00 H+0 HETATM 98 H UNK 0 2.780 -0.151 -0.828 0.00 0.00 H+0 HETATM 99 H UNK 0 1.976 1.459 -0.816 0.00 0.00 H+0 HETATM 100 H UNK 0 3.813 0.193 1.301 0.00 0.00 H+0 HETATM 101 H UNK 0 0.954 0.738 0.867 0.00 0.00 H+0 HETATM 102 H UNK 0 1.636 0.523 2.590 0.00 0.00 H+0 HETATM 103 H UNK 0 1.584 -2.599 -0.130 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.634 -3.087 0.435 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.081 -1.475 1.780 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.638 -0.516 2.119 0.00 0.00 H+0 HETATM 107 H UNK 0 1.292 -3.652 2.959 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.160 -4.303 2.080 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.805 -0.544 -1.353 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.276 -3.048 -0.338 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.220 -3.834 -1.744 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.050 -3.258 -3.183 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.312 -5.716 -0.511 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.553 -7.869 -0.743 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.722 -8.651 -3.590 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.112 -6.419 -4.430 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.907 -4.341 -4.207 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.284 -3.037 -2.305 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.237 -2.078 0.331 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.692 -4.440 0.275 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.949 -3.587 1.230 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.867 -4.849 -2.716 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.769 -5.878 -1.771 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.095 -0.695 1.880 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.951 0.983 1.213 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.141 -0.331 3.298 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.932 1.316 3.240 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.368 0.375 2.045 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.062 2.086 2.244 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.525 1.772 0.402 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.698 1.558 -0.738 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.638 3.631 0.218 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.119 3.737 -2.437 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.810 3.841 -2.010 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.749 6.088 -2.534 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.860 5.931 -0.998 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.520 8.011 0.202 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.102 3.045 1.769 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.455 2.707 0.275 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.028 3.792 -1.746 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.518 4.735 -1.768 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.408 2.537 -2.941 0.00 0.00 H+0 HETATM 143 H UNK 0 0.562 5.528 2.448 0.00 0.00 H+0 HETATM 144 H UNK 0 0.656 2.675 2.228 0.00 0.00 H+0 HETATM 145 H UNK 0 0.688 3.745 4.406 0.00 0.00 H+0 HETATM 146 H UNK 0 2.977 4.792 5.032 0.00 0.00 H+0 HETATM 147 H UNK 0 1.819 5.859 4.224 0.00 0.00 H+0 HETATM 148 H UNK 0 3.206 5.081 3.293 0.00 0.00 H+0 HETATM 149 H UNK 0 3.293 2.825 3.996 0.00 0.00 H+0 HETATM 150 H UNK 0 4.387 2.317 1.871 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 78 79 CONECT 3 2 4 5 80 CONECT 4 3 81 82 83 CONECT 5 3 6 84 85 CONECT 6 5 7 86 87 CONECT 7 6 8 88 89 CONECT 8 7 9 90 91 CONECT 9 8 10 92 93 CONECT 10 9 11 94 95 CONECT 11 10 12 96 97 CONECT 12 11 13 98 99 CONECT 13 12 14 74 100 CONECT 14 13 15 101 102 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 103 CONECT 18 17 19 23 104 CONECT 19 18 20 105 106 CONECT 20 19 21 22 CONECT 21 20 107 108 CONECT 22 20 CONECT 23 18 24 25 CONECT 24 23 CONECT 25 23 26 109 CONECT 26 25 27 35 110 CONECT 27 26 28 111 112 CONECT 28 27 29 34 CONECT 29 28 30 113 CONECT 30 29 31 114 CONECT 31 30 32 33 CONECT 32 31 115 CONECT 33 31 34 116 CONECT 34 33 28 117 CONECT 35 26 36 37 CONECT 36 35 CONECT 37 35 38 118 CONECT 38 37 39 43 119 CONECT 39 38 40 120 121 CONECT 40 39 41 42 CONECT 41 40 122 123 CONECT 42 40 CONECT 43 38 44 45 CONECT 44 43 CONECT 45 43 46 49 CONECT 46 45 47 124 125 CONECT 47 46 48 126 127 CONECT 48 47 49 128 129 CONECT 49 48 50 45 130 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 131 CONECT 53 52 54 59 132 CONECT 54 53 55 133 134 CONECT 55 54 56 135 136 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 137 CONECT 59 53 60 61 CONECT 60 59 CONECT 61 59 62 138 CONECT 62 61 63 65 139 CONECT 63 62 64 140 141 CONECT 64 63 142 CONECT 65 62 66 67 CONECT 66 65 CONECT 67 65 68 143 CONECT 68 67 69 72 144 CONECT 69 68 70 71 145 CONECT 70 69 146 147 148 CONECT 71 69 149 CONECT 72 68 73 74 CONECT 73 72 CONECT 74 72 13 150 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 2 CONECT 80 3 CONECT 81 4 CONECT 82 4 CONECT 83 4 CONECT 84 5 CONECT 85 5 CONECT 86 6 CONECT 87 6 CONECT 88 7 CONECT 89 7 CONECT 90 8 CONECT 91 8 CONECT 92 9 CONECT 93 9 CONECT 94 10 CONECT 95 10 CONECT 96 11 CONECT 97 11 CONECT 98 12 CONECT 99 12 CONECT 100 13 CONECT 101 14 CONECT 102 14 CONECT 103 17 CONECT 104 18 CONECT 105 19 CONECT 106 19 CONECT 107 21 CONECT 108 21 CONECT 109 25 CONECT 110 26 CONECT 111 27 CONECT 112 27 CONECT 113 29 CONECT 114 30 CONECT 115 32 CONECT 116 33 CONECT 117 34 CONECT 118 37 CONECT 119 38 CONECT 120 39 CONECT 121 39 CONECT 122 41 CONECT 123 41 CONECT 124 46 CONECT 125 46 CONECT 126 47 CONECT 127 47 CONECT 128 48 CONECT 129 48 CONECT 130 49 CONECT 131 52 CONECT 132 53 CONECT 133 54 CONECT 134 54 CONECT 135 55 CONECT 136 55 CONECT 137 58 CONECT 138 61 CONECT 139 62 CONECT 140 63 CONECT 141 63 CONECT 142 64 CONECT 143 67 CONECT 144 68 CONECT 145 69 CONECT 146 70 CONECT 147 70 CONECT 148 70 CONECT 149 71 CONECT 150 74 MASTER 0 0 0 0 0 0 0 0 150 0 304 0 END SMILES for NP0021856 (Bacillomycin D)[H]OC(=O)C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]2([H])N(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])C([H])([H])C2([H])[H] INCHI for NP0021856 (Bacillomycin D)InChI=1S/C49H76N10O15/c1-4-27(2)12-9-7-5-6-8-10-13-30-23-40(65)53-34(24-38(50)63)45(70)55-33(22-29-15-17-31(62)18-16-29)44(69)56-35(25-39(51)64)49(74)59-21-11-14-37(59)47(72)54-32(19-20-41(66)67)43(68)57-36(26-60)46(71)58-42(28(3)61)48(73)52-30/h15-18,27-28,30,32-37,42,60-62H,4-14,19-26H2,1-3H3,(H2,50,63)(H2,51,64)(H,52,73)(H,53,65)(H,54,72)(H,55,70)(H,56,69)(H,57,68)(H,58,71)(H,66,67)/t27-,28-,30+,32+,33+,34-,35+,36-,37-,42+/m0/s1 3D Structure for NP0021856 (Bacillomycin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C49H76N10O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1045.2020 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1044.54916 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3R,6S,9R,12R,16S,19R,22R,27aS)-16,22-bis(carbamoylmethyl)-9-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-12-[(9S)-9-methylundecyl]-1,4,7,10,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[1,2-j]1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3R,6S,9R,12R,16S,19R,22R,27aS)-16,22-bis(carbamoylmethyl)-9-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-12-[(9S)-9-methylundecyl]-1,4,7,10,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[1,2-j]1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)NC(CC(N)=O)C(=O)N2CCCC2C(=O)NC(CCC(O)=O)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H76N10O15/c1-4-27(2)12-9-7-5-6-8-10-13-30-23-40(65)53-34(24-38(50)63)45(70)55-33(22-29-15-17-31(62)18-16-29)44(69)56-35(25-39(51)64)49(74)59-21-11-14-37(59)47(72)54-32(19-20-41(66)67)43(68)57-36(26-60)46(71)58-42(28(3)61)48(73)52-30/h15-18,27-28,30,32-37,42,60-62H,4-14,19-26H2,1-3H3,(H2,50,63)(H2,51,64)(H,52,73)(H,53,65)(H,54,72)(H,55,70)(H,56,69)(H,57,68)(H,58,71)(H,66,67) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DFIMCVVZHWXEGI-UHFFFAOYSA-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 | NPA008510 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444107 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585475 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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