Showing NP-Card for C15 bacillomycin D (NP0003656)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:50:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003656 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | C15 bacillomycin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-[(3S,6R,9S,16S,19R,22R,27aS)-12-dodecyl-1,4,7,10,14,17,20-heptahydroxy-16,22-bis[(C-hydroxycarbonimidoyl)methyl]-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-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 belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. C15 bacillomycin D is found in Bacillus. Based on a literature review very few articles have been published on 3-[(3S,6R,9S,16S,19R,22R,27aS)-12-dodecyl-1,4,7,10,14,17,20-heptahydroxy-16,22-bis[(C-hydroxycarbonimidoyl)methyl]-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-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 NP0003656 (C15 bacillomycin D)
Mrv1652307012117473D
150152 0 0 0 0 999 V2000
12.6555 2.1352 2.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6525 1.1677 1.5632 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9608 1.0259 0.1158 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1831 0.1152 -0.7227 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7585 0.2498 -1.0081 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8291 0.1875 0.1443 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3612 0.2334 -0.3311 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4364 0.1677 0.8465 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9636 0.2060 0.3681 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0667 0.1226 1.5463 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6136 0.1985 1.4066 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8170 -0.7572 0.6492 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0253 -0.8231 -0.8008 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1346 -1.8972 -1.4621 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5915 -3.2505 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 -3.4552 -0.4708 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7312 -4.3431 -1.3441 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2076 -4.2689 -2.4446 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5909 -4.6084 -3.6947 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2514 -4.5764 -4.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3082 -4.8687 -6.1606 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4667 -4.2893 -4.8246 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 -5.1658 -2.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1753 -6.3936 -2.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6542 -4.7896 -1.8753 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9346 -3.8653 -0.7603 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7462 -4.6029 0.5292 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6531 -5.7696 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2682 -7.0473 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0662 -8.1490 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3318 -8.0440 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1525 -9.1586 0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7579 -6.8055 1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9242 -5.7070 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2368 -3.2024 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6822 -3.2391 -2.1667 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0655 -2.5520 -0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8582 -1.3205 0.7184 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9035 -1.7456 2.1608 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7415 -0.6216 3.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5664 -0.8869 4.5016 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7463 0.5543 2.7560 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9838 -0.3734 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0808 -0.6829 1.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9122 0.7840 -0.3273 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7942 1.2444 -1.3733 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0348 2.3016 -2.1449 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6259 2.2578 -1.6036 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8567 1.8036 -0.1931 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3777 2.9234 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6084 3.1456 0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6016 3.6728 1.5786 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3774 4.3739 1.3211 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4709 5.8213 1.6259 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4518 6.6503 0.8818 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8773 6.4134 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4008 5.7427 2.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8128 6.9867 0.2028 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2210 3.7190 2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4666 2.5191 2.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9693 4.2216 2.3014 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0965 4.6704 1.4611 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6430 6.0283 1.9373 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0946 5.8068 3.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1659 4.6924 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8642 5.6627 -0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2716 3.7534 -0.9286 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3016 2.3181 -0.5801 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0269 1.8099 -1.0778 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2476 2.1701 -2.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2548 0.4683 -0.8336 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4880 1.6791 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4373 2.5469 -1.4293 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7791 0.3873 -1.5540 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9707 2.8837 1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5129 1.5230 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1840 2.5823 3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6815 1.5704 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7851 0.1795 2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9614 2.0592 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0513 0.7163 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4176 -0.9460 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7476 0.0733 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4277 -0.5590 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5930 1.1948 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9514 1.1356 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0171 -0.6995 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2419 1.1974 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2029 -0.6283 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6013 1.0564 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6104 -0.7398 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9391 -0.6717 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7836 1.1262 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4230 0.9334 2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3820 -0.8132 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1760 0.2336 2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3858 1.2738 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0462 -1.8032 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7267 -0.6543 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0398 -1.2117 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1216 -1.7475 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2138 -1.7094 -2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7678 -5.2236 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5127 -3.1910 -2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9496 -5.6673 -3.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4679 -3.9549 -3.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7288 -5.7991 -6.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3035 -4.1607 -6.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5044 -5.1663 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1225 -3.1005 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7080 -5.0883 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6715 -4.0000 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2744 -7.1732 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7460 -9.1359 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0760 -9.0417 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7488 -6.7270 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3075 -4.7791 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0446 -2.9545 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9483 -0.7792 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8340 -2.3229 2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0670 -2.4492 2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9928 -0.2298 5.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0202 -1.7247 4.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7136 1.6992 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1252 0.5060 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0311 2.1114 -3.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4725 3.2851 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0751 3.1952 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1351 1.3967 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9186 1.3720 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9454 3.7053 2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1013 4.2477 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4467 6.3032 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7676 5.9692 2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2711 7.7597 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2135 6.5633 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4798 7.6785 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7154 4.2828 3.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0034 3.9955 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5018 6.3173 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1424 6.7952 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5190 6.2801 3.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5885 3.9836 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 2.2676 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7975 2.3705 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7815 1.3748 -3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8054 3.1155 -2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2365 2.3199 -2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6563 0.3378 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8618 0.2028 -2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 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 0 0 0 0
3 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 0 0 0 0
6 87 1 0 0 0 0
7 88 1 0 0 0 0
7 89 1 0 0 0 0
8 90 1 0 0 0 0
8 91 1 0 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 0 0 0 0
10 95 1 0 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
13100 1 1 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 6 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 6 0 0 0
54133 1 0 0 0 0
54134 1 0 0 0 0
55135 1 0 0 0 0
55136 1 0 0 0 0
58137 1 0 0 0 0
61138 1 0 0 0 0
62139 1 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 NP0003656 (C15 bacillomycin D)
RDKit 3D
150152 0 0 0 0 0 0 0 0999 V2000
12.6555 2.1352 2.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6525 1.1677 1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9608 1.0259 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1831 0.1152 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7585 0.2498 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8291 0.1875 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3612 0.2334 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4364 0.1677 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9636 0.2060 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0667 0.1226 1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6136 0.1985 1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8170 -0.7572 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0253 -0.8231 -0.8008 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1346 -1.8972 -1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5915 -3.2505 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 -3.4552 -0.4708 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7312 -4.3431 -1.3441 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2076 -4.2689 -2.4446 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5909 -4.6084 -3.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2514 -4.5764 -4.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3082 -4.8687 -6.1606 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4667 -4.2893 -4.8246 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 -5.1658 -2.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1753 -6.3936 -2.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6542 -4.7896 -1.8753 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9346 -3.8653 -0.7603 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7462 -4.6029 0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6531 -5.7696 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2682 -7.0473 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0662 -8.1490 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3318 -8.0440 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1525 -9.1586 0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7579 -6.8055 1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9242 -5.7070 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2368 -3.2024 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6822 -3.2391 -2.1667 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0655 -2.5520 -0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8582 -1.3205 0.7184 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9035 -1.7456 2.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7415 -0.6216 3.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5664 -0.8869 4.5016 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7463 0.5543 2.7560 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9838 -0.3734 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0808 -0.6829 1.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9122 0.7840 -0.3273 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7942 1.2444 -1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0348 2.3016 -2.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6259 2.2578 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8567 1.8036 -0.1931 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3777 2.9234 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6084 3.1456 0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6016 3.6728 1.5786 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3774 4.3739 1.3211 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4709 5.8213 1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4518 6.6503 0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8773 6.4134 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4008 5.7427 2.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8128 6.9867 0.2028 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2210 3.7190 2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4666 2.5191 2.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9693 4.2216 2.3014 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0965 4.6704 1.4611 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6430 6.0283 1.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0946 5.8068 3.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1659 4.6924 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8642 5.6627 -0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2716 3.7534 -0.9286 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3016 2.3181 -0.5801 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0269 1.8099 -1.0778 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2476 2.1701 -2.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2548 0.4683 -0.8336 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4880 1.6791 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4373 2.5469 -1.4293 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7791 0.3873 -1.5540 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9707 2.8837 1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5129 1.5230 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1840 2.5823 3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6815 1.5704 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7851 0.1795 2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9614 2.0592 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0513 0.7163 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4176 -0.9460 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7476 0.0733 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4277 -0.5590 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5930 1.1948 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9514 1.1356 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0171 -0.6995 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2419 1.1974 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2029 -0.6283 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6013 1.0564 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6104 -0.7398 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9391 -0.6717 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7836 1.1262 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4230 0.9334 2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3820 -0.8132 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1760 0.2336 2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3858 1.2738 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0462 -1.8032 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7267 -0.6543 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0398 -1.2117 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1216 -1.7475 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2138 -1.7094 -2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7678 -5.2236 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5127 -3.1910 -2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9496 -5.6673 -3.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4679 -3.9549 -3.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7288 -5.7991 -6.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3035 -4.1607 -6.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5044 -5.1663 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1225 -3.1005 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7080 -5.0883 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6715 -4.0000 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2744 -7.1732 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7460 -9.1359 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0760 -9.0417 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7488 -6.7270 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3075 -4.7791 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0446 -2.9545 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9483 -0.7792 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8340 -2.3229 2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0670 -2.4492 2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9928 -0.2298 5.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0202 -1.7247 4.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7136 1.6992 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1252 0.5060 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0311 2.1114 -3.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4725 3.2851 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0751 3.1952 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1351 1.3967 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9186 1.3720 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9454 3.7053 2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1013 4.2477 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4467 6.3032 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7676 5.9692 2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2711 7.7597 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2135 6.5633 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4798 7.6785 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7154 4.2828 3.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0034 3.9955 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5018 6.3173 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1424 6.7952 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5190 6.2801 3.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5885 3.9836 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 2.2676 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7975 2.3705 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7815 1.3748 -3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8054 3.1155 -2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2365 2.3199 -2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6563 0.3378 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8618 0.2028 -2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 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 0
3 81 1 0
4 82 1 0
4 83 1 0
5 84 1 0
5 85 1 0
6 86 1 0
6 87 1 0
7 88 1 0
7 89 1 0
8 90 1 0
8 91 1 0
9 92 1 0
9 93 1 0
10 94 1 0
10 95 1 0
11 96 1 0
11 97 1 0
12 98 1 0
12 99 1 0
13100 1 1
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 6
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 6
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
3D SDF for NP0003656 (C15 bacillomycin D)
Mrv1652307012117473D
150152 0 0 0 0 999 V2000
12.6555 2.1352 2.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6525 1.1677 1.5632 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9608 1.0259 0.1158 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1831 0.1152 -0.7227 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7585 0.2498 -1.0081 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8291 0.1875 0.1443 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3612 0.2334 -0.3311 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4364 0.1677 0.8465 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9636 0.2060 0.3681 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0667 0.1226 1.5463 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6136 0.1985 1.4066 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8170 -0.7572 0.6492 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0253 -0.8231 -0.8008 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1346 -1.8972 -1.4621 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5915 -3.2505 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 -3.4552 -0.4708 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7312 -4.3431 -1.3441 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2076 -4.2689 -2.4446 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5909 -4.6084 -3.6947 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2514 -4.5764 -4.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3082 -4.8687 -6.1606 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4667 -4.2893 -4.8246 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 -5.1658 -2.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1753 -6.3936 -2.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6542 -4.7896 -1.8753 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9346 -3.8653 -0.7603 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7462 -4.6029 0.5292 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6531 -5.7696 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2682 -7.0473 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0662 -8.1490 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3318 -8.0440 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1525 -9.1586 0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7579 -6.8055 1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9242 -5.7070 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2368 -3.2024 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6822 -3.2391 -2.1667 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0655 -2.5520 -0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8582 -1.3205 0.7184 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9035 -1.7456 2.1608 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7415 -0.6216 3.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5664 -0.8869 4.5016 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7463 0.5543 2.7560 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9838 -0.3734 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0808 -0.6829 1.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9122 0.7840 -0.3273 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7942 1.2444 -1.3733 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0348 2.3016 -2.1449 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6259 2.2578 -1.6036 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8567 1.8036 -0.1931 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3777 2.9234 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6084 3.1456 0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6016 3.6728 1.5786 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3774 4.3739 1.3211 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4709 5.8213 1.6259 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4518 6.6503 0.8818 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8773 6.4134 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4008 5.7427 2.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8128 6.9867 0.2028 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2210 3.7190 2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4666 2.5191 2.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9693 4.2216 2.3014 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0965 4.6704 1.4611 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6430 6.0283 1.9373 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0946 5.8068 3.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1659 4.6924 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8642 5.6627 -0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2716 3.7534 -0.9286 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3016 2.3181 -0.5801 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0269 1.8099 -1.0778 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2476 2.1701 -2.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2548 0.4683 -0.8336 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4880 1.6791 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4373 2.5469 -1.4293 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7791 0.3873 -1.5540 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9707 2.8837 1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5129 1.5230 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1840 2.5823 3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6815 1.5704 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7851 0.1795 2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9614 2.0592 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0513 0.7163 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4176 -0.9460 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7476 0.0733 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4277 -0.5590 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5930 1.1948 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9514 1.1356 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0171 -0.6995 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2419 1.1974 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2029 -0.6283 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6013 1.0564 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6104 -0.7398 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9391 -0.6717 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7836 1.1262 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4230 0.9334 2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3820 -0.8132 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1760 0.2336 2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3858 1.2738 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0462 -1.8032 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7267 -0.6543 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0398 -1.2117 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1216 -1.7475 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2138 -1.7094 -2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7678 -5.2236 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5127 -3.1910 -2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9496 -5.6673 -3.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4679 -3.9549 -3.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7288 -5.7991 -6.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3035 -4.1607 -6.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5044 -5.1663 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1225 -3.1005 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7080 -5.0883 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6715 -4.0000 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2744 -7.1732 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7460 -9.1359 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0760 -9.0417 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7488 -6.7270 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3075 -4.7791 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0446 -2.9545 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9483 -0.7792 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8340 -2.3229 2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0670 -2.4492 2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9928 -0.2298 5.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0202 -1.7247 4.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7136 1.6992 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1252 0.5060 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0311 2.1114 -3.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4725 3.2851 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0751 3.1952 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1351 1.3967 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9186 1.3720 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9454 3.7053 2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1013 4.2477 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4467 6.3032 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7676 5.9692 2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2711 7.7597 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2135 6.5633 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4798 7.6785 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7154 4.2828 3.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0034 3.9955 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5018 6.3173 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1424 6.7952 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5190 6.2801 3.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5885 3.9836 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 2.2676 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7975 2.3705 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7815 1.3748 -3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8054 3.1155 -2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2365 2.3199 -2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6563 0.3378 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8618 0.2028 -2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 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 0 0 0 0
3 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 0 0 0 0
6 87 1 0 0 0 0
7 88 1 0 0 0 0
7 89 1 0 0 0 0
8 90 1 0 0 0 0
8 91 1 0 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 0 0 0 0
10 95 1 0 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
13100 1 1 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 6 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 6 0 0 0
54133 1 0 0 0 0
54134 1 0 0 0 0
55135 1 0 0 0 0
55136 1 0 0 0 0
58137 1 0 0 0 0
61138 1 0 0 0 0
62139 1 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>
NP0003656
> <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])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H76N10O15/c1-3-4-5-6-7-8-9-10-11-12-14-30-24-40(65)53-34(25-38(50)63)45(70)55-33(23-29-16-18-31(62)19-17-29)44(69)56-35(26-39(51)64)49(74)59-22-13-15-37(59)47(72)54-32(20-21-41(66)67)43(68)57-36(27-60)46(71)58-42(28(2)61)48(73)52-30/h16-19,28,30,32-37,42,60-62H,3-15,20-27H2,1-2H3,(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)/t28-,30+,32+,33-,34+,35-,36-,37+,42+/m1/s1
> <INCHI_KEY>
LZNAKJSASUOPIN-DHWLUEHJSA-N
> <FORMULA>
C49H76N10O15
> <MOLECULAR_WEIGHT>
1045.202
> <EXACT_MASS>
1044.549161787
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
109.98677207045466
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3S,6R,9S,12S,16S,19R,22R,27aS)-16,22-bis(carbamoylmethyl)-12-dodecyl-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-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>
0.36
> <JCHEM_LOGP>
-2.5415974523333356
> <ALOGPS_LOGS>
-4.32
> <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>
261.8383000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.04e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6R,9S,12S,16S,19R,22R,27aS)-16,22-bis(carbamoylmethyl)-12-dodecyl-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-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 NP0003656 (C15 bacillomycin D)
RDKit 3D
150152 0 0 0 0 0 0 0 0999 V2000
12.6555 2.1352 2.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6525 1.1677 1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9608 1.0259 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1831 0.1152 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7585 0.2498 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8291 0.1875 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3612 0.2334 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4364 0.1677 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9636 0.2060 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0667 0.1226 1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6136 0.1985 1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8170 -0.7572 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0253 -0.8231 -0.8008 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1346 -1.8972 -1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5915 -3.2505 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 -3.4552 -0.4708 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7312 -4.3431 -1.3441 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2076 -4.2689 -2.4446 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5909 -4.6084 -3.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2514 -4.5764 -4.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3082 -4.8687 -6.1606 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4667 -4.2893 -4.8246 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 -5.1658 -2.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1753 -6.3936 -2.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6542 -4.7896 -1.8753 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9346 -3.8653 -0.7603 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7462 -4.6029 0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6531 -5.7696 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2682 -7.0473 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0662 -8.1490 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3318 -8.0440 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1525 -9.1586 0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7579 -6.8055 1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9242 -5.7070 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2368 -3.2024 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6822 -3.2391 -2.1667 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0655 -2.5520 -0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8582 -1.3205 0.7184 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9035 -1.7456 2.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7415 -0.6216 3.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5664 -0.8869 4.5016 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7463 0.5543 2.7560 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9838 -0.3734 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0808 -0.6829 1.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9122 0.7840 -0.3273 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7942 1.2444 -1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0348 2.3016 -2.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6259 2.2578 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8567 1.8036 -0.1931 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3777 2.9234 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6084 3.1456 0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6016 3.6728 1.5786 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3774 4.3739 1.3211 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4709 5.8213 1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4518 6.6503 0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8773 6.4134 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4008 5.7427 2.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8128 6.9867 0.2028 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2210 3.7190 2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4666 2.5191 2.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9693 4.2216 2.3014 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0965 4.6704 1.4611 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6430 6.0283 1.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0946 5.8068 3.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1659 4.6924 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8642 5.6627 -0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2716 3.7534 -0.9286 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3016 2.3181 -0.5801 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0269 1.8099 -1.0778 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2476 2.1701 -2.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2548 0.4683 -0.8336 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4880 1.6791 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4373 2.5469 -1.4293 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7791 0.3873 -1.5540 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9707 2.8837 1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5129 1.5230 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1840 2.5823 3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6815 1.5704 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7851 0.1795 2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9614 2.0592 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0513 0.7163 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4176 -0.9460 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7476 0.0733 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4277 -0.5590 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5930 1.1948 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9514 1.1356 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0171 -0.6995 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2419 1.1974 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2029 -0.6283 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6013 1.0564 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6104 -0.7398 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9391 -0.6717 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7836 1.1262 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4230 0.9334 2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3820 -0.8132 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1760 0.2336 2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3858 1.2738 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0462 -1.8032 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7267 -0.6543 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0398 -1.2117 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1216 -1.7475 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2138 -1.7094 -2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7678 -5.2236 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5127 -3.1910 -2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9496 -5.6673 -3.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4679 -3.9549 -3.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7288 -5.7991 -6.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3035 -4.1607 -6.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5044 -5.1663 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1225 -3.1005 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7080 -5.0883 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6715 -4.0000 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2744 -7.1732 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7460 -9.1359 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0760 -9.0417 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7488 -6.7270 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3075 -4.7791 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0446 -2.9545 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9483 -0.7792 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8340 -2.3229 2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0670 -2.4492 2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9928 -0.2298 5.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0202 -1.7247 4.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7136 1.6992 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1252 0.5060 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0311 2.1114 -3.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4725 3.2851 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0751 3.1952 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1351 1.3967 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9186 1.3720 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9454 3.7053 2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1013 4.2477 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4467 6.3032 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7676 5.9692 2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2711 7.7597 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2135 6.5633 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4798 7.6785 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7154 4.2828 3.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0034 3.9955 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5018 6.3173 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1424 6.7952 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5190 6.2801 3.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5885 3.9836 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 2.2676 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7975 2.3705 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7815 1.3748 -3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8054 3.1155 -2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2365 2.3199 -2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6563 0.3378 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8618 0.2028 -2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 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 0
3 81 1 0
4 82 1 0
4 83 1 0
5 84 1 0
5 85 1 0
6 86 1 0
6 87 1 0
7 88 1 0
7 89 1 0
8 90 1 0
8 91 1 0
9 92 1 0
9 93 1 0
10 94 1 0
10 95 1 0
11 96 1 0
11 97 1 0
12 98 1 0
12 99 1 0
13100 1 1
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 6
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 6
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 NP0003656 (C15 bacillomycin D)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 12.656 2.135 2.226 0.00 0.00 C+0 HETATM 2 C UNK 0 11.652 1.168 1.563 0.00 0.00 C+0 HETATM 3 C UNK 0 11.961 1.026 0.116 0.00 0.00 C+0 HETATM 4 C UNK 0 11.183 0.115 -0.723 0.00 0.00 C+0 HETATM 5 C UNK 0 9.758 0.250 -1.008 0.00 0.00 C+0 HETATM 6 C UNK 0 8.829 0.188 0.144 0.00 0.00 C+0 HETATM 7 C UNK 0 7.361 0.233 -0.331 0.00 0.00 C+0 HETATM 8 C UNK 0 6.436 0.168 0.847 0.00 0.00 C+0 HETATM 9 C UNK 0 4.964 0.206 0.368 0.00 0.00 C+0 HETATM 10 C UNK 0 4.067 0.123 1.546 0.00 0.00 C+0 HETATM 11 C UNK 0 2.614 0.199 1.407 0.00 0.00 C+0 HETATM 12 C UNK 0 1.817 -0.757 0.649 0.00 0.00 C+0 HETATM 13 C UNK 0 2.025 -0.823 -0.801 0.00 0.00 C+0 HETATM 14 C UNK 0 1.135 -1.897 -1.462 0.00 0.00 C+0 HETATM 15 C UNK 0 1.591 -3.251 -1.056 0.00 0.00 C+0 HETATM 16 O UNK 0 2.702 -3.455 -0.471 0.00 0.00 O+0 HETATM 17 N UNK 0 0.731 -4.343 -1.344 0.00 0.00 N+0 HETATM 18 C UNK 0 -0.208 -4.269 -2.445 0.00 0.00 C+0 HETATM 19 C UNK 0 0.591 -4.608 -3.695 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.251 -4.576 -4.905 0.00 0.00 C+0 HETATM 21 N UNK 0 0.308 -4.869 -6.161 0.00 0.00 N+0 HETATM 22 O UNK 0 -1.467 -4.289 -4.825 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.372 -5.166 -2.290 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.175 -6.394 -2.565 0.00 0.00 O+0 HETATM 25 N UNK 0 -2.654 -4.790 -1.875 0.00 0.00 N+0 HETATM 26 C UNK 0 -2.935 -3.865 -0.760 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.746 -4.603 0.529 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.653 -5.770 0.659 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.268 -7.047 0.232 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.066 -8.149 0.330 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.332 -8.044 0.872 0.00 0.00 C+0 HETATM 32 O UNK 0 -6.152 -9.159 0.974 0.00 0.00 O+0 HETATM 33 C UNK 0 -5.758 -6.806 1.308 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.924 -5.707 1.195 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.237 -3.202 -0.949 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.682 -3.239 -2.167 0.00 0.00 O+0 HETATM 37 N UNK 0 -5.066 -2.552 -0.054 0.00 0.00 N+0 HETATM 38 C UNK 0 -4.858 -1.321 0.718 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.904 -1.746 2.161 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.742 -0.622 3.104 0.00 0.00 C+0 HETATM 41 N UNK 0 -4.566 -0.887 4.502 0.00 0.00 N+0 HETATM 42 O UNK 0 -4.746 0.554 2.756 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.984 -0.373 0.477 0.00 0.00 C+0 HETATM 44 O UNK 0 -7.081 -0.683 1.071 0.00 0.00 O+0 HETATM 45 N UNK 0 -5.912 0.784 -0.327 0.00 0.00 N+0 HETATM 46 C UNK 0 -6.794 1.244 -1.373 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.035 2.302 -2.145 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.626 2.258 -1.604 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.857 1.804 -0.193 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.378 2.923 0.675 0.00 0.00 C+0 HETATM 51 O UNK 0 -6.608 3.146 0.526 0.00 0.00 O+0 HETATM 52 N UNK 0 -4.602 3.673 1.579 0.00 0.00 N+0 HETATM 53 C UNK 0 -3.377 4.374 1.321 0.00 0.00 C+0 HETATM 54 C UNK 0 -3.471 5.821 1.626 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.452 6.650 0.882 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.877 6.413 1.099 0.00 0.00 C+0 HETATM 57 O UNK 0 -6.401 5.743 2.012 0.00 0.00 O+0 HETATM 58 O UNK 0 -6.813 6.987 0.203 0.00 0.00 O+0 HETATM 59 C UNK 0 -2.221 3.719 2.027 0.00 0.00 C+0 HETATM 60 O UNK 0 -2.467 2.519 2.420 0.00 0.00 O+0 HETATM 61 N UNK 0 -0.969 4.222 2.301 0.00 0.00 N+0 HETATM 62 C UNK 0 0.097 4.670 1.461 0.00 0.00 C+0 HETATM 63 C UNK 0 0.643 6.028 1.937 0.00 0.00 C+0 HETATM 64 O UNK 0 1.095 5.807 3.249 0.00 0.00 O+0 HETATM 65 C UNK 0 -0.166 4.692 0.018 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.864 5.663 -0.453 0.00 0.00 O+0 HETATM 67 N UNK 0 0.272 3.753 -0.929 0.00 0.00 N+0 HETATM 68 C UNK 0 0.302 2.318 -0.580 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.027 1.810 -1.078 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.248 2.170 -2.537 0.00 0.00 C+0 HETATM 71 O UNK 0 -1.255 0.468 -0.834 0.00 0.00 O+0 HETATM 72 C UNK 0 1.488 1.679 -1.193 0.00 0.00 C+0 HETATM 73 O UNK 0 2.437 2.547 -1.429 0.00 0.00 O+0 HETATM 74 N UNK 0 1.779 0.387 -1.554 0.00 0.00 N+0 HETATM 75 H UNK 0 12.971 2.884 1.479 0.00 0.00 H+0 HETATM 76 H UNK 0 13.513 1.523 2.588 0.00 0.00 H+0 HETATM 77 H UNK 0 12.184 2.582 3.122 0.00 0.00 H+0 HETATM 78 H UNK 0 10.681 1.570 1.810 0.00 0.00 H+0 HETATM 79 H UNK 0 11.785 0.180 2.065 0.00 0.00 H+0 HETATM 80 H UNK 0 11.961 2.059 -0.394 0.00 0.00 H+0 HETATM 81 H UNK 0 13.051 0.716 0.034 0.00 0.00 H+0 HETATM 82 H UNK 0 11.418 -0.946 -0.306 0.00 0.00 H+0 HETATM 83 H UNK 0 11.748 0.073 -1.736 0.00 0.00 H+0 HETATM 84 H UNK 0 9.428 -0.559 -1.751 0.00 0.00 H+0 HETATM 85 H UNK 0 9.593 1.195 -1.618 0.00 0.00 H+0 HETATM 86 H UNK 0 8.951 1.136 0.744 0.00 0.00 H+0 HETATM 87 H UNK 0 9.017 -0.700 0.753 0.00 0.00 H+0 HETATM 88 H UNK 0 7.242 1.197 -0.863 0.00 0.00 H+0 HETATM 89 H UNK 0 7.203 -0.628 -1.002 0.00 0.00 H+0 HETATM 90 H UNK 0 6.601 1.056 1.482 0.00 0.00 H+0 HETATM 91 H UNK 0 6.610 -0.740 1.459 0.00 0.00 H+0 HETATM 92 H UNK 0 4.939 -0.672 -0.323 0.00 0.00 H+0 HETATM 93 H UNK 0 4.784 1.126 -0.198 0.00 0.00 H+0 HETATM 94 H UNK 0 4.423 0.933 2.279 0.00 0.00 H+0 HETATM 95 H UNK 0 4.382 -0.813 2.146 0.00 0.00 H+0 HETATM 96 H UNK 0 2.176 0.234 2.477 0.00 0.00 H+0 HETATM 97 H UNK 0 2.386 1.274 1.048 0.00 0.00 H+0 HETATM 98 H UNK 0 2.046 -1.803 1.064 0.00 0.00 H+0 HETATM 99 H UNK 0 0.727 -0.654 0.935 0.00 0.00 H+0 HETATM 100 H UNK 0 3.040 -1.212 -1.019 0.00 0.00 H+0 HETATM 101 H UNK 0 0.122 -1.748 -1.085 0.00 0.00 H+0 HETATM 102 H UNK 0 1.214 -1.709 -2.549 0.00 0.00 H+0 HETATM 103 H UNK 0 0.768 -5.224 -0.758 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.513 -3.191 -2.524 0.00 0.00 H+0 HETATM 105 H UNK 0 0.950 -5.667 -3.537 0.00 0.00 H+0 HETATM 106 H UNK 0 1.468 -3.955 -3.756 0.00 0.00 H+0 HETATM 107 H UNK 0 0.729 -5.799 -6.329 0.00 0.00 H+0 HETATM 108 H UNK 0 0.304 -4.161 -6.915 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.504 -5.166 -2.363 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.123 -3.100 -0.829 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.708 -5.088 0.471 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.672 -4.000 1.426 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.274 -7.173 -0.193 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.746 -9.136 -0.007 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.076 -9.042 1.378 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.749 -6.727 1.727 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.308 -4.779 1.551 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.045 -2.954 0.156 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.948 -0.779 0.452 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.834 -2.323 2.382 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.067 -2.449 2.395 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.993 -0.230 5.176 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.020 -1.725 4.762 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.714 1.699 -0.938 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.125 0.506 -2.095 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.031 2.111 -3.236 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.473 3.285 -1.973 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.075 3.195 -1.703 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.135 1.397 -2.134 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.919 1.372 0.187 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.945 3.705 2.591 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.101 4.248 0.219 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.447 6.303 1.644 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.768 5.969 2.737 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.271 7.760 1.107 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.213 6.563 -0.224 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.480 7.678 0.541 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.715 4.283 3.360 0.00 0.00 H+0 HETATM 139 H UNK 0 1.003 3.995 1.591 0.00 0.00 H+0 HETATM 140 H UNK 0 1.502 6.317 1.298 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.142 6.795 1.987 0.00 0.00 H+0 HETATM 142 H UNK 0 0.519 6.280 3.905 0.00 0.00 H+0 HETATM 143 H UNK 0 0.589 3.984 -1.893 0.00 0.00 H+0 HETATM 144 H UNK 0 0.275 2.268 0.513 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.798 2.370 -0.508 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.782 1.375 -3.088 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.805 3.115 -2.666 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.237 2.320 -2.965 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.656 0.338 0.080 0.00 0.00 H+0 HETATM 150 H UNK 0 1.862 0.203 -2.621 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 78 79 CONECT 3 2 4 80 81 CONECT 4 3 5 82 83 CONECT 5 4 6 84 85 CONECT 6 5 7 86 87 CONECT 7 6 8 88 89 CONECT 8 7 9 90 91 CONECT 9 8 10 92 93 CONECT 10 9 11 94 95 CONECT 11 10 12 96 97 CONECT 12 11 13 98 99 CONECT 13 12 14 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 3 CONECT 82 4 CONECT 83 4 CONECT 84 5 CONECT 85 5 CONECT 86 6 CONECT 87 6 CONECT 88 7 CONECT 89 7 CONECT 90 8 CONECT 91 8 CONECT 92 9 CONECT 93 9 CONECT 94 10 CONECT 95 10 CONECT 96 11 CONECT 97 11 CONECT 98 12 CONECT 99 12 CONECT 100 13 CONECT 101 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 NP0003656 (C15 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])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H] INCHI for NP0003656 (C15 bacillomycin D)InChI=1S/C49H76N10O15/c1-3-4-5-6-7-8-9-10-11-12-14-30-24-40(65)53-34(25-38(50)63)45(70)55-33(23-29-16-18-31(62)19-17-29)44(69)56-35(26-39(51)64)49(74)59-22-13-15-37(59)47(72)54-32(20-21-41(66)67)43(68)57-36(27-60)46(71)58-42(28(2)61)48(73)52-30/h16-19,28,30,32-37,42,60-62H,3-15,20-27H2,1-2H3,(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)/t28-,30+,32+,33-,34+,35-,36-,37+,42+/m1/s1 3D Structure for NP0003656 (C15 bacillomycin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C49H76N10O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1045.2020 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1044.54916 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3S,6R,9S,12S,16S,19R,22R,27aS)-16,22-bis(carbamoylmethyl)-12-dodecyl-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-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-[(3S,6R,9S,12S,16S,19R,22R,27aS)-16,22-bis(carbamoylmethyl)-12-dodecyl-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-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 | CCCCCCCCCCCCC1CC(=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)N2CCC[C@H]2C(=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/C49H76N10O15/c1-3-4-5-6-7-8-9-10-11-12-14-30-24-40(65)53-34(25-38(50)63)45(70)55-33(23-29-16-18-31(62)19-17-29)44(69)56-35(26-39(51)64)49(74)59-22-13-15-37(59)47(72)54-32(20-21-41(66)67)43(68)57-36(27-60)46(71)58-42(28(2)61)48(73)52-30/h16-19,28,30,32-37,42,60-62H,3-15,20-27H2,1-2H3,(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)/t28-,30?,32+,33-,34+,35-,36-,37+,42+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LZNAKJSASUOPIN-DHWLUEHJSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA010835 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 29213394 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586103 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
