Showing NP-Card for Loggerpeptin A (NP0017595)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:16:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:25:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017595 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Loggerpeptin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,3S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-3-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxybutylidene)amino]propylidene]amino}butanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Loggerpeptin A is found in Leptolyngbya sp. Based on a literature review very few articles have been published on (2S,3S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-3-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxybutylidene)amino]propylidene]amino}butanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017595 (Loggerpeptin A)
Mrv1652307042107263D
143146 0 0 0 0 999 V2000
10.4730 -2.1656 4.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4949 -2.4277 3.6509 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8790 -2.2259 2.2954 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3693 -0.8465 2.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4470 -0.0078 3.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7926 -0.4013 0.9095 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2839 0.9353 0.6944 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3477 1.5821 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0553 0.9176 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6695 -0.2177 -0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3687 2.1130 -0.4507 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1698 2.1269 -1.2858 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0844 1.3706 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2864 0.8337 0.4668 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8342 1.2395 -1.2559 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 0.4699 -0.6482 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6154 -0.8423 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5774 -1.0115 -2.1899 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 -1.8990 -1.1777 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3468 -2.0271 -1.5945 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2609 -2.7404 -2.9214 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7704 -4.1202 -2.9906 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5370 -4.5805 -4.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1964 -4.3733 -2.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4253 -2.7776 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2444 -3.2611 0.4334 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7985 -2.9936 -0.5495 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8697 -2.0414 -0.6462 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1820 -1.8577 -2.1046 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4990 -1.1973 -2.3603 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6569 -1.9265 -1.7060 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9078 -3.1429 -2.2404 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3486 -1.9013 -0.2528 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1374 -2.5444 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8560 -3.4861 0.8646 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3198 -1.1875 0.4950 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5299 -2.0294 0.7552 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4194 -3.2370 1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7539 -3.3135 2.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6436 -4.4386 3.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1553 -5.6028 3.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8123 -5.5644 1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9359 -4.4121 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9071 -0.5360 1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8858 -1.2715 2.7825 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5180 0.7988 1.9599 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9829 1.5476 3.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6171 1.5744 1.0911 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3446 2.5453 0.2433 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1510 3.5612 0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6510 4.7717 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4129 5.7533 1.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7349 5.5233 2.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4911 6.5357 2.6932 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2877 4.3262 1.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4940 3.3450 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4705 2.0701 1.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4731 1.8102 3.1290 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 2.7864 1.3717 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4410 2.4199 0.3238 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7980 3.6839 -0.1733 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0575 4.4172 0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9165 4.6335 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4457 1.4363 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4615 1.1736 2.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4396 0.8387 0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4467 1.2892 -0.8183 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0911 1.3483 -2.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 1.5748 -2.6723 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5445 2.5855 -3.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4576 1.5776 -3.5063 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4236 -2.9878 5.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7947 -1.2292 5.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5073 -1.9343 4.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7843 -3.5164 3.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4063 -1.7917 3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0618 -2.9799 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6577 -2.3884 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7281 -1.0972 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2185 1.5184 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0345 2.6145 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3035 1.0329 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3507 1.5043 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7184 3.0115 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9197 3.1929 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6585 1.7033 -2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0237 0.3838 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1233 -2.7680 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2148 -1.0887 -1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7548 -2.7281 -3.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8739 -2.1397 -3.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0906 -4.8031 -2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 -4.0076 -5.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4694 -4.2702 -4.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7192 -5.6560 -4.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6012 -5.1839 -3.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2414 -4.8978 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8922 -3.5501 -2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1191 -4.0160 -0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6680 -1.0598 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4087 -1.2101 -2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1664 -2.8189 -2.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6866 -1.2000 -3.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4666 -0.1808 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5456 -1.2931 -1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1244 -3.4979 -2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6656 -0.3268 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0097 -2.2787 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3588 -1.4115 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1581 -2.4437 3.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9237 -4.4366 4.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0637 -6.5005 3.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4308 -6.4864 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6369 -4.5100 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5742 1.0598 4.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0820 1.4346 3.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6396 2.5756 3.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1712 0.8259 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9371 1.9246 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5890 3.0468 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6100 4.9808 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9434 6.7006 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9535 7.2339 2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3449 4.1762 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9673 2.4148 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1994 3.7308 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9909 1.9785 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1404 3.5810 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6886 5.0891 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5208 3.7525 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7448 5.1009 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3803 5.0232 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6746 4.1482 -1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4525 5.5177 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7830 2.3509 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0230 1.5591 -2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3605 0.3957 -2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7298 2.1431 -2.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0573 0.6171 -2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3234 2.7856 -2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9755 3.5212 -3.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9567 2.1676 -4.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5876 0.9849 -4.2789 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 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
20 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
33 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
36 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
46 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
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 2 0 0 0 0
48 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
60 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
12 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
67 16 1 0 0 0 0
34 28 1 0 0 0 0
43 38 1 0 0 0 0
56 50 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
2 75 1 0 0 0 0
2 76 1 0 0 0 0
3 77 1 0 0 0 0
3 78 1 0 0 0 0
6 79 1 0 0 0 0
7 80 1 1 0 0 0
8 81 1 0 0 0 0
8 82 1 0 0 0 0
8 83 1 0 0 0 0
11 84 1 0 0 0 0
12 85 1 6 0 0 0
15 86 1 0 0 0 0
16 87 1 1 0 0 0
19 88 1 0 0 0 0
20 89 1 6 0 0 0
21 90 1 0 0 0 0
21 91 1 0 0 0 0
22 92 1 1 0 0 0
23 93 1 0 0 0 0
23 94 1 0 0 0 0
23 95 1 0 0 0 0
24 96 1 0 0 0 0
24 97 1 0 0 0 0
24 98 1 0 0 0 0
27 99 1 0 0 0 0
28100 1 1 0 0 0
29101 1 0 0 0 0
29102 1 0 0 0 0
30103 1 0 0 0 0
30104 1 0 0 0 0
31105 1 1 0 0 0
32106 1 0 0 0 0
36107 1 6 0 0 0
37108 1 0 0 0 0
37109 1 0 0 0 0
39110 1 0 0 0 0
40111 1 0 0 0 0
41112 1 0 0 0 0
42113 1 0 0 0 0
43114 1 0 0 0 0
47115 1 0 0 0 0
47116 1 0 0 0 0
47117 1 0 0 0 0
48118 1 6 0 0 0
49119 1 0 0 0 0
49120 1 0 0 0 0
51121 1 0 0 0 0
52122 1 0 0 0 0
54123 1 0 0 0 0
55124 1 0 0 0 0
56125 1 0 0 0 0
59126 1 0 0 0 0
60127 1 6 0 0 0
61128 1 6 0 0 0
62129 1 0 0 0 0
62130 1 0 0 0 0
62131 1 0 0 0 0
63132 1 0 0 0 0
63133 1 0 0 0 0
63134 1 0 0 0 0
67135 1 1 0 0 0
68136 1 0 0 0 0
68137 1 0 0 0 0
68138 1 0 0 0 0
69139 1 1 0 0 0
70140 1 0 0 0 0
70141 1 0 0 0 0
70142 1 0 0 0 0
71143 1 0 0 0 0
M END
3D MOL for NP0017595 (Loggerpeptin A)
RDKit 3D
143146 0 0 0 0 0 0 0 0999 V2000
10.4730 -2.1656 4.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4949 -2.4277 3.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8790 -2.2259 2.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3693 -0.8465 2.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4470 -0.0078 3.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7926 -0.4013 0.9095 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2839 0.9353 0.6944 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3477 1.5821 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0553 0.9176 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6695 -0.2177 -0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3687 2.1130 -0.4507 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1698 2.1269 -1.2858 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0844 1.3706 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2864 0.8337 0.4668 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8342 1.2395 -1.2559 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 0.4699 -0.6482 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6154 -0.8423 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5774 -1.0115 -2.1899 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 -1.8990 -1.1777 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3468 -2.0271 -1.5945 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2609 -2.7404 -2.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7704 -4.1202 -2.9906 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5370 -4.5805 -4.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1964 -4.3733 -2.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4253 -2.7776 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2444 -3.2611 0.4334 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7985 -2.9936 -0.5495 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8697 -2.0414 -0.6462 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1820 -1.8577 -2.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4990 -1.1973 -2.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6569 -1.9265 -1.7060 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9078 -3.1429 -2.2404 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3486 -1.9013 -0.2528 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1374 -2.5444 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8560 -3.4861 0.8646 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3198 -1.1875 0.4950 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5299 -2.0294 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4194 -3.2370 1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7539 -3.3135 2.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6436 -4.4386 3.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1553 -5.6028 3.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8123 -5.5644 1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9359 -4.4121 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9071 -0.5360 1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8858 -1.2715 2.7825 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5180 0.7988 1.9599 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9829 1.5476 3.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6171 1.5744 1.0911 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3446 2.5453 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1510 3.5612 0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6510 4.7717 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4129 5.7533 1.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7349 5.5233 2.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4911 6.5357 2.6932 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2877 4.3262 1.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4940 3.3450 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4705 2.0701 1.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4731 1.8102 3.1290 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 2.7864 1.3717 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4410 2.4199 0.3238 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7980 3.6839 -0.1733 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.0911 1.3483 -2.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 1.5748 -2.6723 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5445 2.5855 -3.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4576 1.5776 -3.5063 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4236 -2.9878 5.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
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71143 1 0
M END
3D SDF for NP0017595 (Loggerpeptin A)
Mrv1652307042107263D
143146 0 0 0 0 999 V2000
10.4730 -2.1656 4.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4949 -2.4277 3.6509 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8790 -2.2259 2.2954 C 0 0 2 0 0 0 0 0 0 0 0 0
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10.4470 -0.0078 3.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.2839 0.9353 0.6944 C 0 0 1 0 0 0 0 0 0 0 0 0
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8.0553 0.9176 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.3687 2.1130 -0.4507 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1698 2.1269 -1.2858 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0844 1.3706 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2864 0.8337 0.4668 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8342 1.2395 -1.2559 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 0.4699 -0.6482 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.5408 1.5748 -2.6723 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.4576 1.5776 -3.5063 O 0 0 0 0 0 0 0 0 0 0 0 0
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23 94 1 0 0 0 0
23 95 1 0 0 0 0
24 96 1 0 0 0 0
24 97 1 0 0 0 0
24 98 1 0 0 0 0
27 99 1 0 0 0 0
28100 1 1 0 0 0
29101 1 0 0 0 0
29102 1 0 0 0 0
30103 1 0 0 0 0
30104 1 0 0 0 0
31105 1 1 0 0 0
32106 1 0 0 0 0
36107 1 6 0 0 0
37108 1 0 0 0 0
37109 1 0 0 0 0
39110 1 0 0 0 0
40111 1 0 0 0 0
41112 1 0 0 0 0
42113 1 0 0 0 0
43114 1 0 0 0 0
47115 1 0 0 0 0
47116 1 0 0 0 0
47117 1 0 0 0 0
48118 1 6 0 0 0
49119 1 0 0 0 0
49120 1 0 0 0 0
51121 1 0 0 0 0
52122 1 0 0 0 0
54123 1 0 0 0 0
55124 1 0 0 0 0
56125 1 0 0 0 0
59126 1 0 0 0 0
60127 1 6 0 0 0
61128 1 6 0 0 0
62129 1 0 0 0 0
62130 1 0 0 0 0
62131 1 0 0 0 0
63132 1 0 0 0 0
63133 1 0 0 0 0
63134 1 0 0 0 0
67135 1 1 0 0 0
68136 1 0 0 0 0
68137 1 0 0 0 0
68138 1 0 0 0 0
69139 1 1 0 0 0
70140 1 0 0 0 0
70141 1 0 0 0 0
70142 1 0 0 0 0
71143 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017595
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C50H72N8O13/c1-10-14-38(61)51-28(6)43(63)55-41(29(7)59)46(66)56-42-30(8)71-50(70)40(27(4)5)54-45(65)36(24-32-17-19-33(60)20-18-32)57(9)49(69)37(25-31-15-12-11-13-16-31)58-39(62)22-21-34(48(58)68)52-44(64)35(23-26(2)3)53-47(42)67/h11-13,15-20,26-30,34-37,39-42,59-60,62H,10,14,21-25H2,1-9H3,(H,51,61)(H,52,64)(H,53,67)(H,54,65)(H,55,63)(H,56,66)/t28-,29-,30+,34-,35-,36-,37-,39+,40-,41-,42-/m0/s1
> <INCHI_KEY>
UAVAEWGJORGZNS-VURJKFNOSA-N
> <FORMULA>
C50H72N8O13
> <MOLECULAR_WEIGHT>
993.169
> <EXACT_MASS>
992.52188441
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
143
> <JCHEM_AVERAGE_POLARIZABILITY>
106.05158398230944
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S)-2-butanamidopropanamido]-3-hydroxybutanamide
> <ALOGPS_LOGP>
2.07
> <JCHEM_LOGP>
1.0875170866666668
> <ALOGPS_LOGS>
-4.04
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.30162638388788
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.496605991139042
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4623781133400087
> <JCHEM_POLAR_SURFACE_AREA>
302.21000000000004
> <JCHEM_REFRACTIVITY>
256.2978
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.15e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S)-2-butanamidopropanamido]-3-hydroxybutanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017595 (Loggerpeptin A)
RDKit 3D
143146 0 0 0 0 0 0 0 0999 V2000
10.4730 -2.1656 4.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4949 -2.4277 3.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8790 -2.2259 2.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3693 -0.8465 2.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4470 -0.0078 3.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7926 -0.4013 0.9095 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2839 0.9353 0.6944 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3477 1.5821 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0553 0.9176 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6695 -0.2177 -0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3687 2.1130 -0.4507 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1698 2.1269 -1.2858 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0844 1.3706 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2864 0.8337 0.4668 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8342 1.2395 -1.2559 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 0.4699 -0.6482 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6154 -0.8423 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5774 -1.0115 -2.1899 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 -1.8990 -1.1777 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3468 -2.0271 -1.5945 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2609 -2.7404 -2.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7704 -4.1202 -2.9906 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5370 -4.5805 -4.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1964 -4.3733 -2.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1374 -2.5444 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8123 -5.5644 1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9829 1.5476 3.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6171 1.5744 1.0911 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3446 2.5453 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1510 3.5612 0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4410 2.4199 0.3238 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7980 3.6839 -0.1733 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0575 4.4172 0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9165 4.6335 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4457 1.4363 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4615 1.1736 2.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4396 0.8387 0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4467 1.2892 -0.8183 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0911 1.3483 -2.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 1.5748 -2.6723 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5445 2.5855 -3.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4576 1.5776 -3.5063 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4236 -2.9878 5.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7947 -1.2292 5.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5073 -1.9343 4.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7843 -3.5164 3.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4063 -1.7917 3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0618 -2.9799 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6577 -2.3884 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7281 -1.0972 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2185 1.5184 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0345 2.6145 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3035 1.0329 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3507 1.5043 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7184 3.0115 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9197 3.1929 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6585 1.7033 -2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0237 0.3838 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1233 -2.7680 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8739 -2.1397 -3.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0906 -4.8031 -2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 -4.0076 -5.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4694 -4.2702 -4.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7192 -5.6560 -4.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6012 -5.1839 -3.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2414 -4.8978 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8922 -3.5501 -2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1191 -4.0160 -0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6680 -1.0598 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4087 -1.2101 -2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1664 -2.8189 -2.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6866 -1.2000 -3.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4666 -0.1808 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1244 -3.4979 -2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6656 -0.3268 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3588 -1.4115 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.9237 -4.4366 4.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0637 -6.5005 3.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4308 -6.4864 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6369 -4.5100 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.3449 4.1762 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9673 2.4148 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1994 3.7308 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9909 1.9785 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1404 3.5810 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6886 5.0891 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5208 3.7525 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7448 5.1009 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3803 5.0232 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6746 4.1482 -1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7830 2.3509 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0230 1.5591 -2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3605 0.3957 -2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7298 2.1431 -2.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0573 0.6171 -2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3234 2.7856 -2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9755 3.5212 -3.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9567 2.1676 -4.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5876 0.9849 -4.2789 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 2 0
4 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
20 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 2 0
33 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 2 0
36 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
51 52 1 0
52 53 2 0
53 54 1 0
53 55 1 0
55 56 2 0
48 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
60 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
12 69 1 0
69 70 1 0
69 71 1 0
67 16 1 0
34 28 1 0
43 38 1 0
56 50 1 0
1 72 1 0
1 73 1 0
1 74 1 0
2 75 1 0
2 76 1 0
3 77 1 0
3 78 1 0
6 79 1 0
7 80 1 1
8 81 1 0
8 82 1 0
8 83 1 0
11 84 1 0
12 85 1 6
15 86 1 0
16 87 1 1
19 88 1 0
20 89 1 6
21 90 1 0
21 91 1 0
22 92 1 1
23 93 1 0
23 94 1 0
23 95 1 0
24 96 1 0
24 97 1 0
24 98 1 0
27 99 1 0
28100 1 1
29101 1 0
29102 1 0
30103 1 0
30104 1 0
31105 1 1
32106 1 0
36107 1 6
37108 1 0
37109 1 0
39110 1 0
40111 1 0
41112 1 0
42113 1 0
43114 1 0
47115 1 0
47116 1 0
47117 1 0
48118 1 6
49119 1 0
49120 1 0
51121 1 0
52122 1 0
54123 1 0
55124 1 0
56125 1 0
59126 1 0
60127 1 6
61128 1 6
62129 1 0
62130 1 0
62131 1 0
63132 1 0
63133 1 0
63134 1 0
67135 1 1
68136 1 0
68137 1 0
68138 1 0
69139 1 1
70140 1 0
70141 1 0
70142 1 0
71143 1 0
M END
PDB for NP0017595 (Loggerpeptin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 10.473 -2.166 4.709 0.00 0.00 C+0 HETATM 2 C UNK 0 11.495 -2.428 3.651 0.00 0.00 C+0 HETATM 3 C UNK 0 10.879 -2.226 2.295 0.00 0.00 C+0 HETATM 4 C UNK 0 10.369 -0.847 2.113 0.00 0.00 C+0 HETATM 5 O UNK 0 10.447 -0.008 3.075 0.00 0.00 O+0 HETATM 6 N UNK 0 9.793 -0.401 0.910 0.00 0.00 N+0 HETATM 7 C UNK 0 9.284 0.935 0.694 0.00 0.00 C+0 HETATM 8 C UNK 0 10.348 1.582 -0.243 0.00 0.00 C+0 HETATM 9 C UNK 0 8.055 0.918 -0.139 0.00 0.00 C+0 HETATM 10 O UNK 0 7.670 -0.218 -0.549 0.00 0.00 O+0 HETATM 11 N UNK 0 7.369 2.113 -0.451 0.00 0.00 N+0 HETATM 12 C UNK 0 6.170 2.127 -1.286 0.00 0.00 C+0 HETATM 13 C UNK 0 5.084 1.371 -0.646 0.00 0.00 C+0 HETATM 14 O UNK 0 5.286 0.834 0.467 0.00 0.00 O+0 HETATM 15 N UNK 0 3.834 1.240 -1.256 0.00 0.00 N+0 HETATM 16 C UNK 0 2.700 0.470 -0.648 0.00 0.00 C+0 HETATM 17 C UNK 0 2.615 -0.842 -1.318 0.00 0.00 C+0 HETATM 18 O UNK 0 3.577 -1.012 -2.190 0.00 0.00 O+0 HETATM 19 N UNK 0 1.711 -1.899 -1.178 0.00 0.00 N+0 HETATM 20 C UNK 0 0.347 -2.027 -1.595 0.00 0.00 C+0 HETATM 21 C UNK 0 0.261 -2.740 -2.921 0.00 0.00 C+0 HETATM 22 C UNK 0 0.770 -4.120 -2.991 0.00 0.00 C+0 HETATM 23 C UNK 0 0.537 -4.580 -4.449 0.00 0.00 C+0 HETATM 24 C UNK 0 2.196 -4.373 -2.688 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.425 -2.778 -0.547 0.00 0.00 C+0 HETATM 26 O UNK 0 0.244 -3.261 0.433 0.00 0.00 O+0 HETATM 27 N UNK 0 -1.799 -2.994 -0.550 0.00 0.00 N+0 HETATM 28 C UNK 0 -2.870 -2.041 -0.646 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.182 -1.858 -2.105 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.499 -1.197 -2.360 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.657 -1.927 -1.706 0.00 0.00 C+0 HETATM 32 O UNK 0 -5.908 -3.143 -2.240 0.00 0.00 O+0 HETATM 33 N UNK 0 -5.349 -1.901 -0.253 0.00 0.00 N+0 HETATM 34 C UNK 0 -4.137 -2.544 0.075 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.856 -3.486 0.865 0.00 0.00 O+0 HETATM 36 C UNK 0 -6.320 -1.188 0.495 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.530 -2.029 0.755 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.419 -3.237 1.522 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.754 -3.313 2.849 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.644 -4.439 3.632 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.155 -5.603 3.046 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.812 -5.564 1.724 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.936 -4.412 0.961 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.907 -0.536 1.731 0.00 0.00 C+0 HETATM 45 O UNK 0 -5.886 -1.272 2.783 0.00 0.00 O+0 HETATM 46 N UNK 0 -5.518 0.799 1.960 0.00 0.00 N+0 HETATM 47 C UNK 0 -5.983 1.548 3.147 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.617 1.574 1.091 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.345 2.545 0.243 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.151 3.561 0.883 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.651 4.772 1.272 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.413 5.753 1.867 0.00 0.00 C+0 HETATM 53 C UNK 0 -7.735 5.523 2.087 0.00 0.00 C+0 HETATM 54 O UNK 0 -8.491 6.536 2.693 0.00 0.00 O+0 HETATM 55 C UNK 0 -8.288 4.326 1.716 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.494 3.345 1.113 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.470 2.070 1.855 0.00 0.00 C+0 HETATM 58 O UNK 0 -3.473 1.810 3.129 0.00 0.00 O+0 HETATM 59 N UNK 0 -2.382 2.786 1.372 0.00 0.00 N+0 HETATM 60 C UNK 0 -1.441 2.420 0.324 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.798 3.684 -0.173 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.058 4.417 0.925 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.917 4.633 -0.612 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.446 1.436 0.816 0.00 0.00 C+0 HETATM 65 O UNK 0 -0.462 1.174 2.060 0.00 0.00 O+0 HETATM 66 O UNK 0 0.440 0.839 0.002 0.00 0.00 O+0 HETATM 67 C UNK 0 1.447 1.289 -0.818 0.00 0.00 C+0 HETATM 68 C UNK 0 1.091 1.348 -2.302 0.00 0.00 C+0 HETATM 69 C UNK 0 6.541 1.575 -2.672 0.00 0.00 C+0 HETATM 70 C UNK 0 7.545 2.586 -3.244 0.00 0.00 C+0 HETATM 71 O UNK 0 5.458 1.578 -3.506 0.00 0.00 O+0 HETATM 72 H UNK 0 10.424 -2.988 5.458 0.00 0.00 H+0 HETATM 73 H UNK 0 10.795 -1.229 5.243 0.00 0.00 H+0 HETATM 74 H UNK 0 9.507 -1.934 4.248 0.00 0.00 H+0 HETATM 75 H UNK 0 11.784 -3.516 3.724 0.00 0.00 H+0 HETATM 76 H UNK 0 12.406 -1.792 3.753 0.00 0.00 H+0 HETATM 77 H UNK 0 10.062 -2.980 2.195 0.00 0.00 H+0 HETATM 78 H UNK 0 11.658 -2.388 1.515 0.00 0.00 H+0 HETATM 79 H UNK 0 9.728 -1.097 0.113 0.00 0.00 H+0 HETATM 80 H UNK 0 9.219 1.518 1.612 0.00 0.00 H+0 HETATM 81 H UNK 0 10.034 2.615 -0.423 0.00 0.00 H+0 HETATM 82 H UNK 0 10.303 1.033 -1.228 0.00 0.00 H+0 HETATM 83 H UNK 0 11.351 1.504 0.181 0.00 0.00 H+0 HETATM 84 H UNK 0 7.718 3.011 -0.078 0.00 0.00 H+0 HETATM 85 H UNK 0 5.920 3.193 -1.473 0.00 0.00 H+0 HETATM 86 H UNK 0 3.659 1.703 -2.179 0.00 0.00 H+0 HETATM 87 H UNK 0 3.024 0.384 0.412 0.00 0.00 H+0 HETATM 88 H UNK 0 2.123 -2.768 -0.681 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.215 -1.089 -1.718 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.755 -2.728 -3.367 0.00 0.00 H+0 HETATM 91 H UNK 0 0.874 -2.140 -3.671 0.00 0.00 H+0 HETATM 92 H UNK 0 0.091 -4.803 -2.399 0.00 0.00 H+0 HETATM 93 H UNK 0 1.268 -4.008 -5.055 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.469 -4.270 -4.798 0.00 0.00 H+0 HETATM 95 H UNK 0 0.719 -5.656 -4.535 0.00 0.00 H+0 HETATM 96 H UNK 0 2.601 -5.184 -3.381 0.00 0.00 H+0 HETATM 97 H UNK 0 2.241 -4.898 -1.686 0.00 0.00 H+0 HETATM 98 H UNK 0 2.892 -3.550 -2.796 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.119 -4.016 -0.461 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.668 -1.060 -0.184 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.409 -1.210 -2.561 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.166 -2.819 -2.656 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.687 -1.200 -3.440 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.467 -0.181 -1.980 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.546 -1.293 -1.965 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.124 -3.498 -2.717 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.666 -0.327 -0.183 0.00 0.00 H+0 HETATM 108 H UNK 0 -8.010 -2.279 -0.251 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.359 -1.412 1.235 0.00 0.00 H+0 HETATM 110 H UNK 0 -8.158 -2.444 3.322 0.00 0.00 H+0 HETATM 111 H UNK 0 -7.924 -4.437 4.673 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.064 -6.500 3.662 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.431 -6.486 1.285 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.637 -4.510 -0.065 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.574 1.060 4.076 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.082 1.435 3.230 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.640 2.576 3.174 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.171 0.826 0.359 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.937 1.925 -0.502 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.589 3.047 -0.400 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.610 4.981 1.112 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.943 6.701 2.152 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.954 7.234 2.100 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.345 4.176 1.907 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.967 2.415 0.836 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.199 3.731 1.840 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.991 1.978 -0.546 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.140 3.581 -1.031 0.00 0.00 H+0 HETATM 129 H UNK 0 0.689 5.089 0.410 0.00 0.00 H+0 HETATM 130 H UNK 0 0.521 3.753 1.567 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.745 5.101 1.454 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.380 5.023 0.308 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.675 4.148 -1.220 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.452 5.518 -1.111 0.00 0.00 H+0 HETATM 135 H UNK 0 1.783 2.351 -0.537 0.00 0.00 H+0 HETATM 136 H UNK 0 0.023 1.559 -2.404 0.00 0.00 H+0 HETATM 137 H UNK 0 1.361 0.396 -2.795 0.00 0.00 H+0 HETATM 138 H UNK 0 1.730 2.143 -2.752 0.00 0.00 H+0 HETATM 139 H UNK 0 7.057 0.617 -2.619 0.00 0.00 H+0 HETATM 140 H UNK 0 8.323 2.786 -2.490 0.00 0.00 H+0 HETATM 141 H UNK 0 6.976 3.521 -3.418 0.00 0.00 H+0 HETATM 142 H UNK 0 7.957 2.168 -4.178 0.00 0.00 H+0 HETATM 143 H UNK 0 5.588 0.985 -4.279 0.00 0.00 H+0 CONECT 1 2 72 73 74 CONECT 2 1 3 75 76 CONECT 3 2 4 77 78 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 79 CONECT 7 6 8 9 80 CONECT 8 7 81 82 83 CONECT 9 7 10 11 CONECT 10 9 CONECT 11 9 12 84 CONECT 12 11 13 69 85 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 86 CONECT 16 15 17 67 87 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 88 CONECT 20 19 21 25 89 CONECT 21 20 22 90 91 CONECT 22 21 23 24 92 CONECT 23 22 93 94 95 CONECT 24 22 96 97 98 CONECT 25 20 26 27 CONECT 26 25 CONECT 27 25 28 99 CONECT 28 27 29 34 100 CONECT 29 28 30 101 102 CONECT 30 29 31 103 104 CONECT 31 30 32 33 105 CONECT 32 31 106 CONECT 33 31 34 36 CONECT 34 33 35 28 CONECT 35 34 CONECT 36 33 37 44 107 CONECT 37 36 38 108 109 CONECT 38 37 39 43 CONECT 39 38 40 110 CONECT 40 39 41 111 CONECT 41 40 42 112 CONECT 42 41 43 113 CONECT 43 42 38 114 CONECT 44 36 45 46 CONECT 45 44 CONECT 46 44 47 48 CONECT 47 46 115 116 117 CONECT 48 46 49 57 118 CONECT 49 48 50 119 120 CONECT 50 49 51 56 CONECT 51 50 52 121 CONECT 52 51 53 122 CONECT 53 52 54 55 CONECT 54 53 123 CONECT 55 53 56 124 CONECT 56 55 50 125 CONECT 57 48 58 59 CONECT 58 57 CONECT 59 57 60 126 CONECT 60 59 61 64 127 CONECT 61 60 62 63 128 CONECT 62 61 129 130 131 CONECT 63 61 132 133 134 CONECT 64 60 65 66 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 68 16 135 CONECT 68 67 136 137 138 CONECT 69 12 70 71 139 CONECT 70 69 140 141 142 CONECT 71 69 143 CONECT 72 1 CONECT 73 1 CONECT 74 1 CONECT 75 2 CONECT 76 2 CONECT 77 3 CONECT 78 3 CONECT 79 6 CONECT 80 7 CONECT 81 8 CONECT 82 8 CONECT 83 8 CONECT 84 11 CONECT 85 12 CONECT 86 15 CONECT 87 16 CONECT 88 19 CONECT 89 20 CONECT 90 21 CONECT 91 21 CONECT 92 22 CONECT 93 23 CONECT 94 23 CONECT 95 23 CONECT 96 24 CONECT 97 24 CONECT 98 24 CONECT 99 27 CONECT 100 28 CONECT 101 29 CONECT 102 29 CONECT 103 30 CONECT 104 30 CONECT 105 31 CONECT 106 32 CONECT 107 36 CONECT 108 37 CONECT 109 37 CONECT 110 39 CONECT 111 40 CONECT 112 41 CONECT 113 42 CONECT 114 43 CONECT 115 47 CONECT 116 47 CONECT 117 47 CONECT 118 48 CONECT 119 49 CONECT 120 49 CONECT 121 51 CONECT 122 52 CONECT 123 54 CONECT 124 55 CONECT 125 56 CONECT 126 59 CONECT 127 60 CONECT 128 61 CONECT 129 62 CONECT 130 62 CONECT 131 62 CONECT 132 63 CONECT 133 63 CONECT 134 63 CONECT 135 67 CONECT 136 68 CONECT 137 68 CONECT 138 68 CONECT 139 69 CONECT 140 70 CONECT 141 70 CONECT 142 70 CONECT 143 71 MASTER 0 0 0 0 0 0 0 0 143 0 292 0 END SMILES for NP0017595 (Loggerpeptin A)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H] INCHI for NP0017595 (Loggerpeptin A)InChI=1S/C50H72N8O13/c1-10-14-38(61)51-28(6)43(63)55-41(29(7)59)46(66)56-42-30(8)71-50(70)40(27(4)5)54-45(65)36(24-32-17-19-33(60)20-18-32)57(9)49(69)37(25-31-15-12-11-13-16-31)58-39(62)22-21-34(48(58)68)52-44(64)35(23-26(2)3)53-47(42)67/h11-13,15-20,26-30,34-37,39-42,59-60,62H,10,14,21-25H2,1-9H3,(H,51,61)(H,52,64)(H,53,67)(H,54,65)(H,55,63)(H,56,66)/t28-,29-,30+,34-,35-,36-,37-,39+,40-,41-,42-/m0/s1 3D Structure for NP0017595 (Loggerpeptin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C50H72N8O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 993.1690 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 992.52188 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S)-2-butanamidopropanamido]-3-hydroxybutanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S)-2-butanamidopropanamido]-3-hydroxybutanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC(=O)N[C@@H](C)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2[C@H](O)CC[C@H](NC(=O)[C@H](CC(C)C)NC1=O)C2=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H72N8O13/c1-10-14-38(61)51-28(6)43(63)55-41(29(7)59)46(66)56-42-30(8)71-50(70)40(27(4)5)54-45(65)36(24-32-17-19-33(60)20-18-32)57(9)49(69)37(25-31-15-12-11-13-16-31)58-39(62)22-21-34(48(58)68)52-44(64)35(23-26(2)3)53-47(42)67/h11-13,15-20,26-30,34-37,39-42,59-60,62H,10,14,21-25H2,1-9H3,(H,51,61)(H,52,64)(H,53,67)(H,54,65)(H,55,63)(H,56,66)/t28-,29-,30+,34-,35-,36-,37-,39+,40-,41-,42-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UAVAEWGJORGZNS-VURJKFNOSA-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 depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA027607 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 65321349 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146683895 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
