Showing NP-Card for Micropeptin KB1046 (NP0014075)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:20:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:16:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014075 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Micropeptin KB1046 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Micropeptin KB1046 is found in Microcystis sp. Based on a literature review very few articles have been published on (2R)-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-6,13,16,21-tetrahydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-4,11-dimethyl-3,9,22-trioxo-2-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}pentanediimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0014075 (Micropeptin KB1046)
Mrv1652307042107003D
149153 0 0 0 0 999 V2000
-0.5153 -5.5565 1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1788 -4.3146 2.1869 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5400 -3.0281 2.0081 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8553 -2.9701 2.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5760 -2.4440 0.6336 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2015 -3.3318 -0.3032 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3496 -3.1853 -1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2312 -3.3562 -2.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7151 -2.8552 -0.5946 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3013 -4.1671 -0.1055 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6573 -4.0756 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7293 -4.2747 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0578 -4.2154 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3012 -3.9376 1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2269 -3.7326 2.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9302 -3.7988 1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4982 -2.2908 -1.6501 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5853 -3.0478 -2.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1981 -1.0920 -1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1795 -0.9106 -2.4224 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8831 0.0228 -0.6836 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9745 -0.0453 0.3411 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9318 0.9677 1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3390 -0.3917 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6650 1.2885 -1.3449 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4737 1.7504 -1.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7421 1.3957 -2.9051 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9230 3.0188 -1.2775 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9452 4.0593 -1.7642 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2406 3.6939 -1.1336 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7606 2.3073 -1.4124 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4388 2.2127 -2.6322 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6645 3.4308 -1.7835 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 3.3889 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6108 3.2485 -1.6871 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4060 3.4975 0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8515 4.8299 0.9895 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0900 6.0254 0.5965 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1224 6.2945 -0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 7.0639 -1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1635 7.7145 -0.6058 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2143 9.1016 -0.9058 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0671 7.5351 0.8803 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6823 7.2241 1.3232 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8970 3.1647 0.9573 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4551 1.9789 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6262 1.8933 2.6831 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9060 0.7833 0.6656 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2349 1.0161 0.0891 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0841 0.0851 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7747 -1.1199 -0.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4157 0.4398 -1.0903 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6304 1.8761 -1.3491 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6692 2.4654 -2.3783 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8946 1.8264 -3.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9224 1.9022 -4.7340 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9529 1.2163 -3.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5048 -0.3538 -0.6598 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0150 -1.5346 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4890 -2.0262 -2.2413 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1911 -2.1804 -0.6158 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7186 -1.3578 0.4027 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8316 -3.5308 0.0296 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0891 -4.0464 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9306 -4.8770 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1276 -5.3196 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4600 -4.9066 1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6655 -5.3614 2.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6221 -4.0755 2.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4489 -3.6489 1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -0.4210 1.6585 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3428 -0.3709 2.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7156 -1.6159 1.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8355 -2.1205 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0282 -2.3946 -1.0568 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5455 -5.3339 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0396 -6.0026 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5889 -6.3213 2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2100 -4.2272 1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3747 -4.4195 3.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1140 -2.2855 2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4976 -2.1296 2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3379 -3.9484 2.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7052 -2.7599 3.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1732 -1.5048 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6634 -4.2470 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6748 -2.1936 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6268 -4.5299 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2278 -4.9273 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5808 -4.5037 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8566 -4.3858 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3276 -3.8944 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4748 -3.5125 3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1288 -3.6361 2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8966 -2.6545 -3.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3802 -4.1170 -2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6343 -2.9365 -3.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9617 -0.2743 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6991 -1.0202 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9601 1.4092 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1572 1.7584 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6878 0.5635 2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6822 0.1950 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1043 -0.3870 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3909 -1.4693 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9925 2.9039 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9455 4.0455 -2.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6633 5.0522 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0736 3.7564 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0565 4.3963 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5186 2.1592 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3282 3.0855 -3.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6132 3.7870 -2.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2215 2.7840 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9190 5.0000 0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8352 4.7647 2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9775 6.0075 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6106 5.9118 -1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0725 7.2501 -2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1860 7.3418 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 9.3842 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7651 6.7906 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3401 8.5153 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6508 7.0253 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0285 8.0714 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5181 4.0698 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2796 0.3782 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6068 2.0263 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2379 0.0081 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6640 2.1202 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4680 2.4727 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8248 3.5544 -2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6116 2.2728 -2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4398 2.7586 -5.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6434 1.0142 -5.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0200 -0.0194 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9993 -2.3887 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6828 -1.2240 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0149 -3.4100 0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4824 -4.2532 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7065 -5.2210 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7569 -5.9774 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5368 -4.8821 2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9204 -3.7763 3.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8028 -2.9904 2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2363 -0.2063 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9208 0.4698 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2472 -0.2716 3.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9321 -1.2972 2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
9 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
19 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
21 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 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
28 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
36 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 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
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
55 57 2 0 0 0 0
52 58 1 0 0 0 0
58 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
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 2 0 0 0 0
48 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 5 1 0 0 0 0
16 11 1 0 0 0 0
31 25 1 0 0 0 0
44 38 1 0 0 0 0
70 64 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
2 79 1 0 0 0 0
2 80 1 0 0 0 0
3 81 1 1 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
5 85 1 1 0 0 0
6 86 1 0 0 0 0
9 87 1 1 0 0 0
10 88 1 0 0 0 0
10 89 1 0 0 0 0
12 90 1 0 0 0 0
13 91 1 0 0 0 0
14 92 1 0 0 0 0
15 93 1 0 0 0 0
16 94 1 0 0 0 0
18 95 1 0 0 0 0
18 96 1 0 0 0 0
18 97 1 0 0 0 0
21 98 1 1 0 0 0
22 99 1 1 0 0 0
23100 1 0 0 0 0
23101 1 0 0 0 0
23102 1 0 0 0 0
24103 1 0 0 0 0
24104 1 0 0 0 0
24105 1 0 0 0 0
28106 1 1 0 0 0
29107 1 0 0 0 0
29108 1 0 0 0 0
30109 1 0 0 0 0
30110 1 0 0 0 0
31111 1 1 0 0 0
32112 1 0 0 0 0
33113 1 0 0 0 0
36114 1 1 0 0 0
37115 1 0 0 0 0
37116 1 0 0 0 0
38117 1 1 0 0 0
39118 1 0 0 0 0
40119 1 0 0 0 0
41120 1 6 0 0 0
42121 1 0 0 0 0
43122 1 0 0 0 0
43123 1 0 0 0 0
44124 1 0 0 0 0
44125 1 0 0 0 0
45126 1 0 0 0 0
48127 1 6 0 0 0
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52129 1 6 0 0 0
53130 1 0 0 0 0
53131 1 0 0 0 0
54132 1 0 0 0 0
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56134 1 0 0 0 0
56135 1 0 0 0 0
58136 1 0 0 0 0
61137 1 6 0 0 0
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63139 1 0 0 0 0
63140 1 0 0 0 0
65141 1 0 0 0 0
66142 1 0 0 0 0
68143 1 0 0 0 0
69144 1 0 0 0 0
70145 1 0 0 0 0
71146 1 1 0 0 0
72147 1 0 0 0 0
72148 1 0 0 0 0
72149 1 0 0 0 0
M END
3D MOL for NP0014075 (Micropeptin KB1046)
RDKit 3D
149153 0 0 0 0 0 0 0 0999 V2000
-0.5153 -5.5565 1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1788 -4.3146 2.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5400 -3.0281 2.0081 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8553 -2.9701 2.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5760 -2.4440 0.6336 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2015 -3.3318 -0.3032 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3496 -3.1853 -1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2312 -3.3562 -2.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7151 -2.8552 -0.5946 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3013 -4.1671 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6573 -4.0756 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7293 -4.2747 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0578 -4.2154 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3012 -3.9376 1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2269 -3.7326 2.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9302 -3.7988 1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4982 -2.2908 -1.6501 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5853 -3.0478 -2.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1981 -1.0920 -1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1795 -0.9106 -2.4224 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8831 0.0228 -0.6836 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9745 -0.0453 0.3411 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9318 0.9677 1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3390 -0.3917 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6650 1.2885 -1.3449 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4737 1.7504 -1.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7421 1.3957 -2.9051 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9230 3.0188 -1.2775 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9452 4.0593 -1.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2406 3.6939 -1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7606 2.3073 -1.4124 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4388 2.2127 -2.6322 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6645 3.4308 -1.7835 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 3.3889 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6108 3.2485 -1.6871 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4060 3.4975 0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8515 4.8299 0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0900 6.0254 0.5965 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1224 6.2945 -0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 7.0639 -1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1635 7.7145 -0.6058 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2143 9.1016 -0.9058 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0671 7.5351 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6823 7.2241 1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8970 3.1647 0.9573 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4551 1.9789 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6262 1.8933 2.6831 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9060 0.7833 0.6656 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2349 1.0161 0.0891 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0841 0.0851 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7747 -1.1199 -0.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4157 0.4398 -1.0903 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6304 1.8761 -1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6692 2.4654 -2.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8946 1.8264 -3.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9224 1.9022 -4.7340 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9529 1.2163 -3.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5048 -0.3538 -0.6598 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0150 -1.5346 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4890 -2.0262 -2.2413 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1911 -2.1804 -0.6158 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7186 -1.3578 0.4027 O 0 0 0 0 0 0 0 0 0 0 0 0
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72149 1 0
M END
3D SDF for NP0014075 (Micropeptin KB1046)
Mrv1652307042107003D
149153 0 0 0 0 999 V2000
-0.5153 -5.5565 1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8970 3.1647 0.9573 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.9060 0.7833 0.6656 C 0 0 1 0 0 0 0 0 0 0 0 0
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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
55 57 2 0 0 0 0
52 58 1 0 0 0 0
58 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
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 2 0 0 0 0
48 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 5 1 0 0 0 0
16 11 1 0 0 0 0
31 25 1 0 0 0 0
44 38 1 0 0 0 0
70 64 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
2 79 1 0 0 0 0
2 80 1 0 0 0 0
3 81 1 1 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
5 85 1 1 0 0 0
6 86 1 0 0 0 0
9 87 1 1 0 0 0
10 88 1 0 0 0 0
10 89 1 0 0 0 0
12 90 1 0 0 0 0
13 91 1 0 0 0 0
14 92 1 0 0 0 0
15 93 1 0 0 0 0
16 94 1 0 0 0 0
18 95 1 0 0 0 0
18 96 1 0 0 0 0
18 97 1 0 0 0 0
21 98 1 1 0 0 0
22 99 1 1 0 0 0
23100 1 0 0 0 0
23101 1 0 0 0 0
23102 1 0 0 0 0
24103 1 0 0 0 0
24104 1 0 0 0 0
24105 1 0 0 0 0
28106 1 1 0 0 0
29107 1 0 0 0 0
29108 1 0 0 0 0
30109 1 0 0 0 0
30110 1 0 0 0 0
31111 1 1 0 0 0
32112 1 0 0 0 0
33113 1 0 0 0 0
36114 1 1 0 0 0
37115 1 0 0 0 0
37116 1 0 0 0 0
38117 1 1 0 0 0
39118 1 0 0 0 0
40119 1 0 0 0 0
41120 1 6 0 0 0
42121 1 0 0 0 0
43122 1 0 0 0 0
43123 1 0 0 0 0
44124 1 0 0 0 0
44125 1 0 0 0 0
45126 1 0 0 0 0
48127 1 6 0 0 0
49128 1 0 0 0 0
52129 1 6 0 0 0
53130 1 0 0 0 0
53131 1 0 0 0 0
54132 1 0 0 0 0
54133 1 0 0 0 0
56134 1 0 0 0 0
56135 1 0 0 0 0
58136 1 0 0 0 0
61137 1 6 0 0 0
62138 1 0 0 0 0
63139 1 0 0 0 0
63140 1 0 0 0 0
65141 1 0 0 0 0
66142 1 0 0 0 0
68143 1 0 0 0 0
69144 1 0 0 0 0
70145 1 0 0 0 0
71146 1 1 0 0 0
72147 1 0 0 0 0
72148 1 0 0 0 0
72149 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014075
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(O[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])=C([H])[C@]([H])(O[H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H74N8O14/c1-7-29(4)43-53(74)75-30(5)44(59-46(67)36(21-23-41(54)65)55-49(70)40(64)27-33-15-19-35(63)20-16-33)50(71)57-38(25-32-13-17-34(62)18-14-32)47(68)56-37-22-24-42(66)61(51(37)72)45(28(2)3)52(73)60(6)39(48(69)58-43)26-31-11-9-8-10-12-31/h8-13,15-17,19-20,28-30,32,34,36-40,42-45,62-64,66H,7,14,18,21-27H2,1-6H3,(H2,54,65)(H,55,70)(H,56,68)(H,57,71)(H,58,69)(H,59,67)/t29-,30-,32-,34-,36+,37-,38-,39-,40-,42+,43-,44-,45-/m0/s1
> <INCHI_KEY>
BWJMWVYLIXGGQH-AIALULLUSA-N
> <FORMULA>
C53H74N8O14
> <MOLECULAR_WEIGHT>
1047.217
> <EXACT_MASS>
1046.532449095
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
149
> <JCHEM_AVERAGE_POLARIZABILITY>
109.73380116574083
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-{[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl}-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]pentanediamide
> <ALOGPS_LOGP>
1.42
> <JCHEM_LOGP>
0.31000064666666544
> <ALOGPS_LOGS>
-4.35
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.408323270238972
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.496904990245369
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4623620036058984
> <JCHEM_POLAR_SURFACE_AREA>
336.43000000000006
> <JCHEM_REFRACTIVITY>
270.8482000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.71e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-{[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl}-2-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014075 (Micropeptin KB1046)
RDKit 3D
149153 0 0 0 0 0 0 0 0999 V2000
-0.5153 -5.5565 1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1788 -4.3146 2.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5400 -3.0281 2.0081 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8553 -2.9701 2.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5760 -2.4440 0.6336 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2015 -3.3318 -0.3032 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3496 -3.1853 -1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2312 -3.3562 -2.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7151 -2.8552 -0.5946 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3013 -4.1671 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6573 -4.0756 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7293 -4.2747 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0578 -4.2154 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3012 -3.9376 1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2269 -3.7326 2.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9302 -3.7988 1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4982 -2.2908 -1.6501 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5853 -3.0478 -2.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1981 -1.0920 -1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1795 -0.9106 -2.4224 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8831 0.0228 -0.6836 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9745 -0.0453 0.3411 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9318 0.9677 1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3390 -0.3917 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6650 1.2885 -1.3449 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4737 1.7504 -1.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7421 1.3957 -2.9051 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9230 3.0188 -1.2775 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9452 4.0593 -1.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2406 3.6939 -1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7606 2.3073 -1.4124 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4388 2.2127 -2.6322 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6645 3.4308 -1.7835 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 3.3889 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6108 3.2485 -1.6871 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4060 3.4975 0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8515 4.8299 0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0900 6.0254 0.5965 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1224 6.2945 -0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 7.0639 -1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1635 7.7145 -0.6058 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2143 9.1016 -0.9058 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0671 7.5351 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6823 7.2241 1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8970 3.1647 0.9573 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4551 1.9789 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6262 1.8933 2.6831 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9060 0.7833 0.6656 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2349 1.0161 0.0891 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0841 0.0851 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7747 -1.1199 -0.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4157 0.4398 -1.0903 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6304 1.8761 -1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6692 2.4654 -2.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8946 1.8264 -3.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9224 1.9022 -4.7340 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9529 1.2163 -3.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5048 -0.3538 -0.6598 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0150 -1.5346 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4890 -2.0262 -2.2413 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1911 -2.1804 -0.6158 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7186 -1.3578 0.4027 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8316 -3.5308 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0891 -4.0464 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9306 -4.8770 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1276 -5.3196 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4600 -4.9066 1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6655 -5.3614 2.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6221 -4.0755 2.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4489 -3.6489 1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -0.4210 1.6585 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3428 -0.3709 2.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7156 -1.6159 1.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8355 -2.1205 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0282 -2.3946 -1.0568 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5455 -5.3339 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0396 -6.0026 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5889 -6.3213 2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2100 -4.2272 1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3747 -4.4195 3.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1140 -2.2855 2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4976 -2.1296 2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3379 -3.9484 2.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7052 -2.7599 3.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1732 -1.5048 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6634 -4.2470 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6748 -2.1936 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6268 -4.5299 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2278 -4.9273 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5808 -4.5037 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8566 -4.3858 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3276 -3.8944 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4748 -3.5125 3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1288 -3.6361 2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8966 -2.6545 -3.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3802 -4.1170 -2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6343 -2.9365 -3.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9617 -0.2743 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6991 -1.0202 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9601 1.4092 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1572 1.7584 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6878 0.5635 2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6822 0.1950 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1043 -0.3870 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3909 -1.4693 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9925 2.9039 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9455 4.0455 -2.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6633 5.0522 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0736 3.7564 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0565 4.3963 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5186 2.1592 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3282 3.0855 -3.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6132 3.7870 -2.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2215 2.7840 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9190 5.0000 0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8352 4.7647 2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9775 6.0075 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6106 5.9118 -1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0725 7.2501 -2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1860 7.3418 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 9.3842 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7651 6.7906 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3401 8.5153 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6508 7.0253 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0285 8.0714 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5181 4.0698 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2796 0.3782 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6068 2.0263 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2379 0.0081 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6640 2.1202 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4680 2.4727 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8248 3.5544 -2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6116 2.2728 -2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4398 2.7586 -5.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6434 1.0142 -5.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0200 -0.0194 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9993 -2.3887 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6828 -1.2240 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0149 -3.4100 0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4824 -4.2532 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7065 -5.2210 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7569 -5.9774 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5368 -4.8821 2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9204 -3.7763 3.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8028 -2.9904 2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2363 -0.2063 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9208 0.4698 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2472 -0.2716 3.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9321 -1.2972 2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
9 17 1 0
17 18 1 0
17 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
21 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
28 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
36 45 1 0
45 46 1 0
46 47 2 0
46 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
55 57 2 0
52 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
67 68 1 0
67 69 1 0
69 70 2 0
48 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
74 75 2 0
74 5 1 0
16 11 1 0
31 25 1 0
44 38 1 0
70 64 1 0
1 76 1 0
1 77 1 0
1 78 1 0
2 79 1 0
2 80 1 0
3 81 1 1
4 82 1 0
4 83 1 0
4 84 1 0
5 85 1 1
6 86 1 0
9 87 1 1
10 88 1 0
10 89 1 0
12 90 1 0
13 91 1 0
14 92 1 0
15 93 1 0
16 94 1 0
18 95 1 0
18 96 1 0
18 97 1 0
21 98 1 1
22 99 1 1
23100 1 0
23101 1 0
23102 1 0
24103 1 0
24104 1 0
24105 1 0
28106 1 1
29107 1 0
29108 1 0
30109 1 0
30110 1 0
31111 1 1
32112 1 0
33113 1 0
36114 1 1
37115 1 0
37116 1 0
38117 1 1
39118 1 0
40119 1 0
41120 1 6
42121 1 0
43122 1 0
43123 1 0
44124 1 0
44125 1 0
45126 1 0
48127 1 6
49128 1 0
52129 1 6
53130 1 0
53131 1 0
54132 1 0
54133 1 0
56134 1 0
56135 1 0
58136 1 0
61137 1 6
62138 1 0
63139 1 0
63140 1 0
65141 1 0
66142 1 0
68143 1 0
69144 1 0
70145 1 0
71146 1 1
72147 1 0
72148 1 0
72149 1 0
M END
PDB for NP0014075 (Micropeptin KB1046)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 -0.515 -5.556 1.765 0.00 0.00 C+0 HETATM 2 C UNK 0 0.179 -4.315 2.187 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.540 -3.028 2.008 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.855 -2.970 2.741 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.576 -2.444 0.634 0.00 0.00 C+0 HETATM 6 N UNK 0 -1.202 -3.332 -0.303 0.00 0.00 N+0 HETATM 7 C UNK 0 -2.350 -3.185 -1.072 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.231 -3.356 -2.347 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.715 -2.855 -0.595 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.301 -4.167 -0.106 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.657 -4.076 0.436 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.729 -4.275 -0.394 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.058 -4.215 0.013 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.301 -3.938 1.343 0.00 0.00 C+0 HETATM 15 C UNK 0 -7.227 -3.733 2.200 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.930 -3.799 1.760 0.00 0.00 C+0 HETATM 17 N UNK 0 -4.498 -2.291 -1.650 0.00 0.00 N+0 HETATM 18 C UNK 0 -4.585 -3.048 -2.913 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.198 -1.092 -1.613 0.00 0.00 C+0 HETATM 20 O UNK 0 -6.180 -0.911 -2.422 0.00 0.00 O+0 HETATM 21 C UNK 0 -4.883 0.023 -0.684 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.974 -0.045 0.341 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.932 0.968 1.426 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.339 -0.392 -0.184 0.00 0.00 C+0 HETATM 25 N UNK 0 -4.665 1.289 -1.345 0.00 0.00 N+0 HETATM 26 C UNK 0 -3.474 1.750 -1.950 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.742 1.396 -2.905 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.923 3.019 -1.278 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.945 4.059 -1.764 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.241 3.694 -1.134 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.761 2.307 -1.412 0.00 0.00 C+0 HETATM 32 O UNK 0 -6.439 2.213 -2.632 0.00 0.00 O+0 HETATM 33 N UNK 0 -1.665 3.431 -1.784 0.00 0.00 N+0 HETATM 34 C UNK 0 -0.449 3.389 -1.037 0.00 0.00 C+0 HETATM 35 O UNK 0 0.611 3.248 -1.687 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.406 3.498 0.423 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.852 4.830 0.990 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.090 6.025 0.597 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.122 6.295 -0.842 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.075 7.064 -1.357 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.163 7.715 -0.606 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.214 9.102 -0.906 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.067 7.535 0.880 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.682 7.224 1.323 0.00 0.00 C+0 HETATM 45 N UNK 0 0.897 3.165 0.957 0.00 0.00 N+0 HETATM 46 C UNK 0 1.455 1.979 1.391 0.00 0.00 C+0 HETATM 47 O UNK 0 1.626 1.893 2.683 0.00 0.00 O+0 HETATM 48 C UNK 0 1.906 0.783 0.666 0.00 0.00 C+0 HETATM 49 N UNK 0 3.235 1.016 0.089 0.00 0.00 N+0 HETATM 50 C UNK 0 4.084 0.085 -0.501 0.00 0.00 C+0 HETATM 51 O UNK 0 3.775 -1.120 -0.565 0.00 0.00 O+0 HETATM 52 C UNK 0 5.416 0.440 -1.090 0.00 0.00 C+0 HETATM 53 C UNK 0 5.630 1.876 -1.349 0.00 0.00 C+0 HETATM 54 C UNK 0 4.669 2.465 -2.378 0.00 0.00 C+0 HETATM 55 C UNK 0 4.895 1.826 -3.710 0.00 0.00 C+0 HETATM 56 N UNK 0 3.922 1.902 -4.734 0.00 0.00 N+0 HETATM 57 O UNK 0 5.953 1.216 -3.936 0.00 0.00 O+0 HETATM 58 N UNK 0 6.505 -0.354 -0.660 0.00 0.00 N+0 HETATM 59 C UNK 0 7.015 -1.535 -1.232 0.00 0.00 C+0 HETATM 60 O UNK 0 6.489 -2.026 -2.241 0.00 0.00 O+0 HETATM 61 C UNK 0 8.191 -2.180 -0.616 0.00 0.00 C+0 HETATM 62 O UNK 0 8.719 -1.358 0.403 0.00 0.00 O+0 HETATM 63 C UNK 0 7.832 -3.531 0.030 0.00 0.00 C+0 HETATM 64 C UNK 0 9.089 -4.046 0.615 0.00 0.00 C+0 HETATM 65 C UNK 0 9.931 -4.877 -0.059 0.00 0.00 C+0 HETATM 66 C UNK 0 11.128 -5.320 0.514 0.00 0.00 C+0 HETATM 67 C UNK 0 11.460 -4.907 1.782 0.00 0.00 C+0 HETATM 68 O UNK 0 12.665 -5.361 2.340 0.00 0.00 O+0 HETATM 69 C UNK 0 10.622 -4.075 2.465 0.00 0.00 C+0 HETATM 70 C UNK 0 9.449 -3.649 1.890 0.00 0.00 C+0 HETATM 71 C UNK 0 1.995 -0.421 1.659 0.00 0.00 C+0 HETATM 72 C UNK 0 3.343 -0.371 2.334 0.00 0.00 C+0 HETATM 73 O UNK 0 1.716 -1.616 1.048 0.00 0.00 O+0 HETATM 74 C UNK 0 0.836 -2.120 0.189 0.00 0.00 C+0 HETATM 75 O UNK 0 1.028 -2.395 -1.057 0.00 0.00 O+0 HETATM 76 H UNK 0 -1.546 -5.334 1.446 0.00 0.00 H+0 HETATM 77 H UNK 0 0.040 -6.003 0.896 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.589 -6.321 2.589 0.00 0.00 H+0 HETATM 79 H UNK 0 1.210 -4.227 1.763 0.00 0.00 H+0 HETATM 80 H UNK 0 0.375 -4.420 3.298 0.00 0.00 H+0 HETATM 81 H UNK 0 0.114 -2.285 2.641 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.498 -2.130 2.381 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.338 -3.948 2.686 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.705 -2.760 3.844 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.173 -1.505 0.681 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.663 -4.247 -0.440 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.675 -2.194 0.299 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.627 -4.530 0.711 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.228 -4.927 -0.919 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.581 -4.504 -1.460 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.857 -4.386 -0.717 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.328 -3.894 1.652 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.475 -3.513 3.248 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.129 -3.636 2.445 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.897 -2.655 -3.680 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.380 -4.117 -2.778 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.634 -2.937 -3.330 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.962 -0.274 -0.071 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.699 -1.020 0.897 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.960 1.409 1.564 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.157 1.758 1.286 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.688 0.564 2.449 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.682 0.195 -1.053 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.104 -0.387 0.638 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.391 -1.469 -0.537 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.993 2.904 -0.189 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.946 4.045 -2.875 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.663 5.052 -1.429 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.074 3.756 -0.021 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.056 4.396 -1.371 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.519 2.159 -0.650 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.328 3.086 -3.068 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.613 3.787 -2.758 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.222 2.784 0.779 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.919 5.000 0.717 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.835 4.765 2.117 0.00 0.00 H+0 HETATM 117 H UNK 0 0.978 6.008 0.987 0.00 0.00 H+0 HETATM 118 H UNK 0 0.611 5.912 -1.564 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.073 7.250 -2.437 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.186 7.342 -0.910 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.274 9.384 -1.094 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.765 6.791 1.282 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.340 8.515 1.358 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.651 7.025 2.396 0.00 0.00 H+0 HETATM 125 H UNK 0 0.029 8.071 1.078 0.00 0.00 H+0 HETATM 126 H UNK 0 1.518 4.070 1.020 0.00 0.00 H+0 HETATM 127 H UNK 0 1.280 0.378 -0.138 0.00 0.00 H+0 HETATM 128 H UNK 0 3.607 2.026 0.143 0.00 0.00 H+0 HETATM 129 H UNK 0 5.238 0.008 -2.189 0.00 0.00 H+0 HETATM 130 H UNK 0 6.664 2.120 -1.689 0.00 0.00 H+0 HETATM 131 H UNK 0 5.468 2.473 -0.407 0.00 0.00 H+0 HETATM 132 H UNK 0 4.825 3.554 -2.484 0.00 0.00 H+0 HETATM 133 H UNK 0 3.612 2.273 -2.138 0.00 0.00 H+0 HETATM 134 H UNK 0 3.440 2.759 -5.050 0.00 0.00 H+0 HETATM 135 H UNK 0 3.643 1.014 -5.246 0.00 0.00 H+0 HETATM 136 H UNK 0 7.020 -0.019 0.226 0.00 0.00 H+0 HETATM 137 H UNK 0 8.999 -2.389 -1.325 0.00 0.00 H+0 HETATM 138 H UNK 0 9.683 -1.224 0.266 0.00 0.00 H+0 HETATM 139 H UNK 0 7.015 -3.410 0.771 0.00 0.00 H+0 HETATM 140 H UNK 0 7.482 -4.253 -0.728 0.00 0.00 H+0 HETATM 141 H UNK 0 9.707 -5.221 -1.052 0.00 0.00 H+0 HETATM 142 H UNK 0 11.757 -5.977 -0.068 0.00 0.00 H+0 HETATM 143 H UNK 0 13.537 -4.882 2.246 0.00 0.00 H+0 HETATM 144 H UNK 0 10.920 -3.776 3.455 0.00 0.00 H+0 HETATM 145 H UNK 0 8.803 -2.990 2.449 0.00 0.00 H+0 HETATM 146 H UNK 0 1.236 -0.206 2.475 0.00 0.00 H+0 HETATM 147 H UNK 0 3.921 0.470 1.924 0.00 0.00 H+0 HETATM 148 H UNK 0 3.247 -0.272 3.439 0.00 0.00 H+0 HETATM 149 H UNK 0 3.932 -1.297 2.169 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 1 3 79 80 CONECT 3 2 4 5 81 CONECT 4 3 82 83 84 CONECT 5 3 6 74 85 CONECT 6 5 7 86 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 17 87 CONECT 10 9 11 88 89 CONECT 11 10 12 16 CONECT 12 11 13 90 CONECT 13 12 14 91 CONECT 14 13 15 92 CONECT 15 14 16 93 CONECT 16 15 11 94 CONECT 17 9 18 19 CONECT 18 17 95 96 97 CONECT 19 17 20 21 CONECT 20 19 CONECT 21 19 22 25 98 CONECT 22 21 23 24 99 CONECT 23 22 100 101 102 CONECT 24 22 103 104 105 CONECT 25 21 26 31 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 33 106 CONECT 29 28 30 107 108 CONECT 30 29 31 109 110 CONECT 31 30 32 25 111 CONECT 32 31 112 CONECT 33 28 34 113 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 45 114 CONECT 37 36 38 115 116 CONECT 38 37 39 44 117 CONECT 39 38 40 118 CONECT 40 39 41 119 CONECT 41 40 42 43 120 CONECT 42 41 121 CONECT 43 41 44 122 123 CONECT 44 43 38 124 125 CONECT 45 36 46 126 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 71 127 CONECT 49 48 50 128 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 58 129 CONECT 53 52 54 130 131 CONECT 54 53 55 132 133 CONECT 55 54 56 57 CONECT 56 55 134 135 CONECT 57 55 CONECT 58 52 59 136 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 63 137 CONECT 62 61 138 CONECT 63 61 64 139 140 CONECT 64 63 65 70 CONECT 65 64 66 141 CONECT 66 65 67 142 CONECT 67 66 68 69 CONECT 68 67 143 CONECT 69 67 70 144 CONECT 70 69 64 145 CONECT 71 48 72 73 146 CONECT 72 71 147 148 149 CONECT 73 71 74 CONECT 74 73 75 5 CONECT 75 74 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 2 CONECT 80 2 CONECT 81 3 CONECT 82 4 CONECT 83 4 CONECT 84 4 CONECT 85 5 CONECT 86 6 CONECT 87 9 CONECT 88 10 CONECT 89 10 CONECT 90 12 CONECT 91 13 CONECT 92 14 CONECT 93 15 CONECT 94 16 CONECT 95 18 CONECT 96 18 CONECT 97 18 CONECT 98 21 CONECT 99 22 CONECT 100 23 CONECT 101 23 CONECT 102 23 CONECT 103 24 CONECT 104 24 CONECT 105 24 CONECT 106 28 CONECT 107 29 CONECT 108 29 CONECT 109 30 CONECT 110 30 CONECT 111 31 CONECT 112 32 CONECT 113 33 CONECT 114 36 CONECT 115 37 CONECT 116 37 CONECT 117 38 CONECT 118 39 CONECT 119 40 CONECT 120 41 CONECT 121 42 CONECT 122 43 CONECT 123 43 CONECT 124 44 CONECT 125 44 CONECT 126 45 CONECT 127 48 CONECT 128 49 CONECT 129 52 CONECT 130 53 CONECT 131 53 CONECT 132 54 CONECT 133 54 CONECT 134 56 CONECT 135 56 CONECT 136 58 CONECT 137 61 CONECT 138 62 CONECT 139 63 CONECT 140 63 CONECT 141 65 CONECT 142 66 CONECT 143 68 CONECT 144 69 CONECT 145 70 CONECT 146 71 CONECT 147 72 CONECT 148 72 CONECT 149 72 MASTER 0 0 0 0 0 0 0 0 149 0 306 0 END SMILES for NP0014075 (Micropeptin KB1046)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(O[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])=C([H])[C@]([H])(O[H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H] INCHI for NP0014075 (Micropeptin KB1046)InChI=1S/C53H74N8O14/c1-7-29(4)43-53(74)75-30(5)44(59-46(67)36(21-23-41(54)65)55-49(70)40(64)27-33-15-19-35(63)20-16-33)50(71)57-38(25-32-13-17-34(62)18-14-32)47(68)56-37-22-24-42(66)61(51(37)72)45(28(2)3)52(73)60(6)39(48(69)58-43)26-31-11-9-8-10-12-31/h8-13,15-17,19-20,28-30,32,34,36-40,42-45,62-64,66H,7,14,18,21-27H2,1-6H3,(H2,54,65)(H,55,70)(H,56,68)(H,57,71)(H,58,69)(H,59,67)/t29-,30-,32-,34-,36+,37-,38-,39-,40-,42+,43-,44-,45-/m0/s1 3D Structure for NP0014075 (Micropeptin KB1046) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H74N8O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1047.2170 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1046.53245 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-{[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl}-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-{[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl}-2-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N2[C@H](O)CC[C@H](NC(=O)[C@H](CC3CCC(O)C=C3)NC(=O)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)C(O)CC3=CC=C(O)C=C3)[C@H](C)OC1=O)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H74N8O14/c1-7-29(4)43-53(74)75-30(5)44(59-46(67)36(21-23-41(54)65)55-49(70)40(64)27-33-15-19-35(63)20-16-33)50(71)57-38(25-32-13-17-34(62)18-14-32)47(68)56-37-22-24-42(66)61(51(37)72)45(28(2)3)52(73)60(6)39(48(69)58-43)26-31-11-9-8-10-12-31/h8-13,15-17,19-20,28-30,32,34,36-40,42-45,62-64,66H,7,14,18,21-27H2,1-6H3,(H2,54,65)(H,55,70)(H,56,68)(H,57,71)(H,58,69)(H,59,67)/t29-,30-,32?,34?,36+,37-,38-,39-,40?,42+,43-,44-,45-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BWJMWVYLIXGGQH-AIALULLUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027436 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146683760 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
