Showing NP-Card for Micropeptin 88-Y (NP0005659)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:51:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:52:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005659 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Micropeptin 88-Y | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Micropeptin 88-Y 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. Micropeptin 88-Y is found in Microcystis aeruginosa NIES-88. Based on a literature review very few articles have been published on micropeptin 88-Y. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005659 (Micropeptin 88-Y)
Mrv1652307012118033D
150154 0 0 0 0 999 V2000
-2.1050 4.8135 -2.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1088 3.3100 -2.0437 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0721 2.9606 -1.0171 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2945 3.3913 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1424 1.6399 -0.3819 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2910 1.3389 0.4201 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3893 1.9958 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3286 2.6023 2.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7496 2.2129 0.2254 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0409 3.6928 0.2649 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3369 4.0963 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3821 4.4940 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6299 4.8450 -2.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7788 4.8151 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7290 4.4362 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4677 4.0880 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7282 1.5420 1.0729 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7326 1.9201 2.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6299 0.5303 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8324 0.7294 1.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2947 -0.6453 -0.1511 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3609 -0.8355 -1.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7397 -1.0557 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3286 0.3978 -2.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7907 -1.8051 0.5158 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6638 -1.9679 1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3113 -1.6461 2.4834 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5699 -2.7733 0.6001 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3514 -3.8755 -0.1691 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5720 -4.1457 0.6855 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5655 -3.0239 0.2847 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6682 -3.2236 1.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6039 -3.3059 1.4982 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1936 -3.5253 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 -3.5349 2.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7923 -3.7310 -0.2418 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2677 -5.1677 -0.3654 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3783 -6.1246 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0987 -6.6522 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2387 -7.3928 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6477 -7.6188 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8066 -8.3674 0.6488 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9531 -7.1202 1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8126 -6.3766 1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0261 -2.8194 -0.9207 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4247 -2.4400 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2504 -2.7935 -1.4912 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8156 -1.6051 0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0308 -0.8782 0.1131 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6076 0.1217 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 0.6175 1.9463 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8762 0.8328 0.3954 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9106 2.2995 0.8218 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2656 2.8728 0.3213 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3198 2.1717 0.7487 N 0 0 2 0 0 0 0 0 0 0 0 0
8.4415 1.4460 1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2474 1.5319 1.9788 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5010 0.0945 0.3362 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5491 -0.8187 0.8598 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9478 -0.3276 0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3820 -0.6977 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6109 -0.3467 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4348 0.3842 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7300 0.7750 -0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0287 0.7624 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7471 0.3668 1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0300 0.5882 -0.9875 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6678 1.7383 -1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2621 2.4497 -2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8397 2.5106 -0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1645 4.3414 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1280 4.9082 1.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1947 5.1177 0.0534 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8065 -0.6226 0.9836 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6798 -0.6454 2.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9838 0.7091 0.5612 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0447 1.6916 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0796 2.6731 1.3997 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3745 5.3263 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1029 5.1615 -2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8944 4.9986 -3.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6880 2.9016 -3.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0912 2.9169 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2713 3.6895 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 2.8659 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0214 3.0870 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3884 4.4709 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8853 0.8736 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2051 0.3106 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7976 1.8229 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2366 4.2002 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7988 4.1038 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5315 4.5312 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7690 5.1548 -3.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7279 5.0941 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5919 4.4080 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5205 3.7983 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8044 1.8391 2.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4706 2.9940 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1708 1.2307 3.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3710 -0.2919 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1377 -1.6657 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4414 -0.2735 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1861 -2.0070 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9613 -1.0284 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7875 1.2665 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4063 0.7882 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9639 0.1679 -3.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1046 -2.1948 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5840 -3.5763 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7113 -4.7629 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9712 -5.1366 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2995 -3.9584 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6569 -3.1994 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2952 -3.8108 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8987 -3.5388 2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7489 -3.7946 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0881 -5.3392 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5221 -5.3676 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7735 -6.5088 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8117 -7.7961 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0622 -8.4844 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2831 -7.2946 2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2931 -6.0106 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 -2.3141 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1531 -2.2110 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4905 -1.1483 -0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6652 0.3797 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0688 0.6020 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1157 2.8494 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9249 2.3917 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2508 2.7760 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7697 3.2220 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5474 -0.2462 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4659 -0.8504 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4122 -1.8539 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7269 -1.3014 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9347 -0.6166 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7062 1.7443 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6663 1.3071 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5361 0.6461 2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8253 -0.1215 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2419 2.9412 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5585 3.2808 -2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5152 1.7756 -3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7330 4.7583 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1982 -0.9044 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3747 -0.9783 2.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7856 0.3543 2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3778 -1.3912 2.9436 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
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25 26 1 0 0 0 0
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28 33 1 0 0 0 0
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40 41 2 0 0 0 0
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43 44 2 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
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 2 0 0 0 0
58 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 2 0 0 0 0
54 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
48 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 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
66 60 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 0 0 0 0
2 83 1 0 0 0 0
3 84 1 1 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 6 0 0 0
6 89 1 0 0 0 0
9 90 1 6 0 0 0
10 91 1 0 0 0 0
10 92 1 0 0 0 0
12 93 1 0 0 0 0
13 94 1 0 0 0 0
14 95 1 0 0 0 0
15 96 1 0 0 0 0
16 97 1 0 0 0 0
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18 99 1 0 0 0 0
18100 1 0 0 0 0
21101 1 6 0 0 0
22102 1 6 0 0 0
23103 1 0 0 0 0
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30112 1 0 0 0 0
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75149 1 0 0 0 0
75150 1 0 0 0 0
M END
3D MOL for NP0005659 (Micropeptin 88-Y)
RDKit 3D
150154 0 0 0 0 0 0 0 0999 V2000
-2.1050 4.8135 -2.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1088 3.3100 -2.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0721 2.9606 -1.0171 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2945 3.3913 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1424 1.6399 -0.3819 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2910 1.3389 0.4201 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3893 1.9958 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3286 2.6023 2.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7496 2.2129 0.2254 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0409 3.6928 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3369 4.0963 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3821 4.4940 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6299 4.8450 -2.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7788 4.8151 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7290 4.4362 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4677 4.0880 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7282 1.5420 1.0729 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7326 1.9201 2.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6299 0.5303 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8324 0.7294 1.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2947 -0.6453 -0.1511 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3609 -0.8355 -1.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7397 -1.0557 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3286 0.3978 -2.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7907 -1.8051 0.5158 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6638 -1.9679 1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3113 -1.6461 2.4834 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5699 -2.7733 0.6001 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3514 -3.8755 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5720 -4.1457 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5655 -3.0239 0.2847 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6682 -3.2236 1.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6039 -3.3059 1.4982 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1936 -3.5253 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 -3.5349 2.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7923 -3.7310 -0.2418 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2677 -5.1677 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3783 -6.1246 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0987 -6.6522 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2387 -7.3928 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6477 -7.6188 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8066 -8.3674 0.6488 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9531 -7.1202 1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8126 -6.3766 1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0261 -2.8194 -0.9207 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4247 -2.4400 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2504 -2.7935 -1.4912 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8156 -1.6051 0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0308 -0.8782 0.1131 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6076 0.1217 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 0.6175 1.9463 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8762 0.8328 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9106 2.2995 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2656 2.8728 0.3213 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3198 2.1717 0.7487 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4415 1.4460 1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2474 1.5319 1.9788 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5010 0.0945 0.3362 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5491 -0.8187 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9478 -0.3276 0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3820 -0.6977 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6109 -0.3467 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4348 0.3842 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7300 0.7750 -0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0287 0.7624 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7471 0.3668 1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0300 0.5882 -0.9875 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6678 1.7383 -1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2621 2.4497 -2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8397 2.5106 -0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1645 4.3414 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1280 4.9082 1.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1947 5.1177 0.0534 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8065 -0.6226 0.9836 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6798 -0.6454 2.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9838 0.7091 0.5612 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0447 1.6916 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0796 2.6731 1.3997 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3745 5.3263 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6417 2.8659 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.5919 4.4080 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5205 3.7983 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8044 1.8391 2.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1046 -2.1948 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5840 -3.5763 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7113 -4.7629 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9712 -5.1366 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2995 -3.9584 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6569 -3.1994 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2952 -3.8108 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7489 -3.7946 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0881 -5.3392 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5221 -5.3676 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2831 -7.2946 2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1531 -2.2110 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4905 -1.1483 -0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6652 0.3797 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0688 0.6020 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1157 2.8494 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9249 2.3917 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2508 2.7760 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7697 3.2220 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5474 -0.2462 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4659 -0.8504 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4122 -1.8539 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7269 -1.3014 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9347 -0.6166 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7062 1.7443 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6663 1.3071 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5361 0.6461 2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8253 -0.1215 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2419 2.9412 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5585 3.2808 -2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5152 1.7756 -3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7330 4.7583 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7856 0.3543 2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3778 -1.3912 2.9436 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
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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 2 0
39 40 1 0
40 41 2 0
41 42 1 0
41 43 1 0
43 44 2 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
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
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61 62 1 0
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63 64 1 0
63 65 1 0
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58 67 1 0
67 68 1 0
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54 71 1 0
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71 73 1 0
48 74 1 0
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76 77 1 0
77 78 2 0
77 5 1 0
16 11 1 0
31 25 1 0
44 38 1 0
66 60 1 0
1 79 1 0
1 80 1 0
1 81 1 0
2 82 1 0
2 83 1 0
3 84 1 1
4 85 1 0
4 86 1 0
4 87 1 0
5 88 1 6
6 89 1 0
9 90 1 6
10 91 1 0
10 92 1 0
12 93 1 0
13 94 1 0
14 95 1 0
15 96 1 0
16 97 1 0
18 98 1 0
18 99 1 0
18100 1 0
21101 1 6
22102 1 6
23103 1 0
23104 1 0
23105 1 0
24106 1 0
24107 1 0
24108 1 0
28109 1 6
29110 1 0
29111 1 0
30112 1 0
30113 1 0
31114 1 6
32115 1 0
33116 1 0
36117 1 6
37118 1 0
37119 1 0
39120 1 0
40121 1 0
42122 1 0
43123 1 0
44124 1 0
45125 1 0
48126 1 1
49127 1 0
52128 1 0
52129 1 0
53130 1 0
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55133 1 0
58134 1 6
59135 1 0
59136 1 0
61137 1 0
62138 1 0
64139 1 0
65140 1 0
66141 1 0
67142 1 0
69143 1 0
69144 1 0
69145 1 0
73146 1 0
74147 1 6
75148 1 0
75149 1 0
75150 1 0
M END
3D SDF for NP0005659 (Micropeptin 88-Y)
Mrv1652307012118033D
150154 0 0 0 0 999 V2000
-2.1050 4.8135 -2.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1088 3.3100 -2.0437 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0721 2.9606 -1.0171 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2945 3.3913 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1424 1.6399 -0.3819 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2910 1.3389 0.4201 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3893 1.9958 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3286 2.6023 2.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7496 2.2129 0.2254 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0409 3.6928 0.2649 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3369 4.0963 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3821 4.4940 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6299 4.8450 -2.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7788 4.8151 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7290 4.4362 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4677 4.0880 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7282 1.5420 1.0729 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7326 1.9201 2.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6299 0.5303 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8324 0.7294 1.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3609 -0.8355 -1.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.3286 0.3978 -2.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7907 -1.8051 0.5158 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3514 -3.8755 -0.1691 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.6682 -3.2236 1.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6039 -3.3059 1.4982 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1936 -3.5253 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 -3.5349 2.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6477 -7.6188 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9531 -7.1202 1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8126 -6.3766 1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0261 -2.8194 -0.9207 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4247 -2.4400 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2504 -2.7935 -1.4912 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8156 -1.6051 0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0308 -0.8782 0.1131 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6076 0.1217 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 0.6175 1.9463 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8762 0.8328 0.3954 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9106 2.2995 0.8218 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2656 2.8728 0.3213 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3198 2.1717 0.7487 N 0 0 2 0 0 0 0 0 0 0 0 0
8.4415 1.4460 1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2474 1.5319 1.9788 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5010 0.0945 0.3362 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5491 -0.8187 0.8598 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9478 -0.3276 0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3820 -0.6977 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6109 -0.3467 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4348 0.3842 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7300 0.7750 -0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0287 0.7624 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7471 0.3668 1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0300 0.5882 -0.9875 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6678 1.7383 -1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2621 2.4497 -2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8397 2.5106 -0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1645 4.3414 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1280 4.9082 1.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1947 5.1177 0.0534 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8065 -0.6226 0.9836 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6798 -0.6454 2.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9838 0.7091 0.5612 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0447 1.6916 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0796 2.6731 1.3997 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3745 5.3263 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0214 3.0870 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3884 4.4709 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8853 0.8736 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7976 1.8229 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2366 4.2002 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7988 4.1038 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5315 4.5312 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5205 3.7983 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8044 1.8391 2.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4706 2.9940 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1708 1.2307 3.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3710 -0.2919 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.1861 -2.0070 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7875 1.2665 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4063 0.7882 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6652 0.3797 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0688 0.6020 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1157 2.8494 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9249 2.3917 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2508 2.7760 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7697 3.2220 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5474 -0.2462 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.6663 1.3071 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.2419 2.9412 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5585 3.2808 -2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7330 4.7583 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7856 0.3543 2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3778 -1.3912 2.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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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
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10 11 1 0 0 0 0
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12 13 1 0 0 0 0
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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
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26 28 1 0 0 0 0
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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
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 2 0 0 0 0
58 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 2 0 0 0 0
54 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
48 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 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
66 60 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 0 0 0 0
2 83 1 0 0 0 0
3 84 1 1 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 6 0 0 0
6 89 1 0 0 0 0
9 90 1 6 0 0 0
10 91 1 0 0 0 0
10 92 1 0 0 0 0
12 93 1 0 0 0 0
13 94 1 0 0 0 0
14 95 1 0 0 0 0
15 96 1 0 0 0 0
16 97 1 0 0 0 0
18 98 1 0 0 0 0
18 99 1 0 0 0 0
18100 1 0 0 0 0
21101 1 6 0 0 0
22102 1 6 0 0 0
23103 1 0 0 0 0
23104 1 0 0 0 0
23105 1 0 0 0 0
24106 1 0 0 0 0
24107 1 0 0 0 0
24108 1 0 0 0 0
28109 1 6 0 0 0
29110 1 0 0 0 0
29111 1 0 0 0 0
30112 1 0 0 0 0
30113 1 0 0 0 0
31114 1 6 0 0 0
32115 1 0 0 0 0
33116 1 0 0 0 0
36117 1 6 0 0 0
37118 1 0 0 0 0
37119 1 0 0 0 0
39120 1 0 0 0 0
40121 1 0 0 0 0
42122 1 0 0 0 0
43123 1 0 0 0 0
44124 1 0 0 0 0
45125 1 0 0 0 0
48126 1 1 0 0 0
49127 1 0 0 0 0
52128 1 0 0 0 0
52129 1 0 0 0 0
53130 1 0 0 0 0
53131 1 0 0 0 0
54132 1 6 0 0 0
55133 1 0 0 0 0
58134 1 6 0 0 0
59135 1 0 0 0 0
59136 1 0 0 0 0
61137 1 0 0 0 0
62138 1 0 0 0 0
64139 1 0 0 0 0
65140 1 0 0 0 0
66141 1 0 0 0 0
67142 1 0 0 0 0
69143 1 0 0 0 0
69144 1 0 0 0 0
69145 1 0 0 0 0
73146 1 0 0 0 0
74147 1 6 0 0 0
75148 1 0 0 0 0
75149 1 0 0 0 0
75150 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005659
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([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])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H72N8O15/c1-8-30(4)45-55(77)78-31(5)46(60-43(67)24-22-39(54(75)76)58-48(69)40(56-32(6)64)26-34-14-18-36(65)19-15-34)51(72)59-41(27-35-16-20-37(66)21-17-35)49(70)57-38-23-25-44(68)63(52(38)73)47(29(2)3)53(74)62(7)42(50(71)61-45)28-33-12-10-9-11-13-33/h9-21,29-31,38-42,44-47,65-66,68H,8,22-28H2,1-7H3,(H,56,64)(H,57,70)(H,58,69)(H,59,72)(H,60,67)(H,61,71)(H,75,76)/t30-,31+,38-,39-,40-,41-,42-,44+,45-,46-,47-/m0/s1
> <INCHI_KEY>
ROXJSZHCCCSPST-OIGTZMMPSA-N
> <FORMULA>
C55H72N8O15
> <MOLECULAR_WEIGHT>
1085.222
> <EXACT_MASS>
1084.51171365
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
112.8153328570173
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-4-{[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)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]carbamoyl}-2-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanamido]butanoic acid
> <ALOGPS_LOGP>
2.36
> <JCHEM_LOGP>
1.6503115876666665
> <ALOGPS_LOGS>
-4.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.200491304100092
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6038531348819816
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586630405
> <JCHEM_POLAR_SURFACE_AREA>
339.51
> <JCHEM_REFRACTIVITY>
278.42070000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.31e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-{[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)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]carbamoyl}-2-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005659 (Micropeptin 88-Y)
RDKit 3D
150154 0 0 0 0 0 0 0 0999 V2000
-2.1050 4.8135 -2.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1088 3.3100 -2.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0721 2.9606 -1.0171 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2945 3.3913 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1424 1.6399 -0.3819 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2910 1.3389 0.4201 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3893 1.9958 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3286 2.6023 2.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7496 2.2129 0.2254 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0409 3.6928 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3369 4.0963 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3821 4.4940 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6299 4.8450 -2.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7788 4.8151 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7290 4.4362 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4677 4.0880 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7282 1.5420 1.0729 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7326 1.9201 2.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6299 0.5303 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8324 0.7294 1.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2947 -0.6453 -0.1511 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3609 -0.8355 -1.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7397 -1.0557 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3286 0.3978 -2.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7907 -1.8051 0.5158 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6638 -1.9679 1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3113 -1.6461 2.4834 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5699 -2.7733 0.6001 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3514 -3.8755 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5720 -4.1457 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5655 -3.0239 0.2847 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6682 -3.2236 1.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6039 -3.3059 1.4982 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1936 -3.5253 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 -3.5349 2.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7923 -3.7310 -0.2418 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2677 -5.1677 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3783 -6.1246 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0987 -6.6522 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2387 -7.3928 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6477 -7.6188 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8066 -8.3674 0.6488 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9531 -7.1202 1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8126 -6.3766 1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0261 -2.8194 -0.9207 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4247 -2.4400 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2504 -2.7935 -1.4912 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8156 -1.6051 0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0308 -0.8782 0.1131 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6076 0.1217 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 0.6175 1.9463 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8762 0.8328 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9106 2.2995 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2656 2.8728 0.3213 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3198 2.1717 0.7487 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4415 1.4460 1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2474 1.5319 1.9788 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5010 0.0945 0.3362 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5491 -0.8187 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9478 -0.3276 0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3820 -0.6977 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6109 -0.3467 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4348 0.3842 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7300 0.7750 -0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0287 0.7624 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7471 0.3668 1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0300 0.5882 -0.9875 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6678 1.7383 -1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2621 2.4497 -2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8397 2.5106 -0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1645 4.3414 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1280 4.9082 1.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1947 5.1177 0.0534 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8065 -0.6226 0.9836 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6798 -0.6454 2.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9838 0.7091 0.5612 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0447 1.6916 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0796 2.6731 1.3997 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3745 5.3263 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1029 5.1615 -2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8944 4.9986 -3.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6880 2.9016 -3.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0912 2.9169 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2713 3.6895 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 2.8659 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0214 3.0870 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3884 4.4709 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8853 0.8736 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2051 0.3106 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7976 1.8229 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2366 4.2002 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7988 4.1038 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5315 4.5312 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7690 5.1548 -3.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7279 5.0941 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5919 4.4080 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5205 3.7983 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8044 1.8391 2.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4706 2.9940 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1708 1.2307 3.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3710 -0.2919 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1377 -1.6657 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4414 -0.2735 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1861 -2.0070 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9613 -1.0284 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7875 1.2665 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4063 0.7882 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9639 0.1679 -3.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1046 -2.1948 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5840 -3.5763 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7113 -4.7629 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9712 -5.1366 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2995 -3.9584 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6569 -3.1994 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2952 -3.8108 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8987 -3.5388 2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7489 -3.7946 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0881 -5.3392 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5221 -5.3676 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7735 -6.5088 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8117 -7.7961 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0622 -8.4844 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2831 -7.2946 2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2931 -6.0106 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 -2.3141 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1531 -2.2110 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4905 -1.1483 -0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6652 0.3797 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0688 0.6020 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1157 2.8494 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9249 2.3917 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2508 2.7760 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7697 3.2220 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5474 -0.2462 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4659 -0.8504 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4122 -1.8539 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7269 -1.3014 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9347 -0.6166 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7062 1.7443 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6663 1.3071 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5361 0.6461 2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8253 -0.1215 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2419 2.9412 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5585 3.2808 -2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5152 1.7756 -3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7330 4.7583 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1982 -0.9044 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3747 -0.9783 2.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7856 0.3543 2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3778 -1.3912 2.9436 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 2 0
39 40 1 0
40 41 2 0
41 42 1 0
41 43 1 0
43 44 2 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
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
61 62 1 0
62 63 2 0
63 64 1 0
63 65 1 0
65 66 2 0
58 67 1 0
67 68 1 0
68 69 1 0
68 70 2 0
54 71 1 0
71 72 2 0
71 73 1 0
48 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
77 78 2 0
77 5 1 0
16 11 1 0
31 25 1 0
44 38 1 0
66 60 1 0
1 79 1 0
1 80 1 0
1 81 1 0
2 82 1 0
2 83 1 0
3 84 1 1
4 85 1 0
4 86 1 0
4 87 1 0
5 88 1 6
6 89 1 0
9 90 1 6
10 91 1 0
10 92 1 0
12 93 1 0
13 94 1 0
14 95 1 0
15 96 1 0
16 97 1 0
18 98 1 0
18 99 1 0
18100 1 0
21101 1 6
22102 1 6
23103 1 0
23104 1 0
23105 1 0
24106 1 0
24107 1 0
24108 1 0
28109 1 6
29110 1 0
29111 1 0
30112 1 0
30113 1 0
31114 1 6
32115 1 0
33116 1 0
36117 1 6
37118 1 0
37119 1 0
39120 1 0
40121 1 0
42122 1 0
43123 1 0
44124 1 0
45125 1 0
48126 1 1
49127 1 0
52128 1 0
52129 1 0
53130 1 0
53131 1 0
54132 1 6
55133 1 0
58134 1 6
59135 1 0
59136 1 0
61137 1 0
62138 1 0
64139 1 0
65140 1 0
66141 1 0
67142 1 0
69143 1 0
69144 1 0
69145 1 0
73146 1 0
74147 1 6
75148 1 0
75149 1 0
75150 1 0
M END
PDB for NP0005659 (Micropeptin 88-Y)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 -2.105 4.814 -2.232 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.109 3.310 -2.044 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.072 2.961 -1.017 0.00 0.00 C+0 HETATM 4 C UNK 0 0.295 3.391 -1.447 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.142 1.640 -0.382 0.00 0.00 C+0 HETATM 6 N UNK 0 -2.291 1.339 0.420 0.00 0.00 N+0 HETATM 7 C UNK 0 -3.389 1.996 0.835 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.329 2.602 2.001 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.750 2.213 0.225 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.041 3.693 0.265 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.337 4.096 -0.294 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.382 4.494 -1.658 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.630 4.845 -2.180 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.779 4.815 -1.409 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.729 4.436 -0.102 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.468 4.088 0.404 0.00 0.00 C+0 HETATM 17 N UNK 0 -5.728 1.542 1.073 0.00 0.00 N+0 HETATM 18 C UNK 0 -5.733 1.920 2.491 0.00 0.00 C+0 HETATM 19 C UNK 0 -6.630 0.530 0.652 0.00 0.00 C+0 HETATM 20 O UNK 0 -7.832 0.729 1.042 0.00 0.00 O+0 HETATM 21 C UNK 0 -6.295 -0.645 -0.151 0.00 0.00 C+0 HETATM 22 C UNK 0 -7.361 -0.836 -1.182 0.00 0.00 C+0 HETATM 23 C UNK 0 -8.740 -1.056 -0.713 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.329 0.398 -2.090 0.00 0.00 C+0 HETATM 25 N UNK 0 -5.791 -1.805 0.516 0.00 0.00 N+0 HETATM 26 C UNK 0 -4.664 -1.968 1.332 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.311 -1.646 2.483 0.00 0.00 O+0 HETATM 28 C UNK 0 -3.570 -2.773 0.600 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.351 -3.876 -0.169 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.572 -4.146 0.686 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.566 -3.024 0.285 0.00 0.00 C+0 HETATM 32 O UNK 0 -7.668 -3.224 1.039 0.00 0.00 O+0 HETATM 33 N UNK 0 -2.604 -3.306 1.498 0.00 0.00 N+0 HETATM 34 C UNK 0 -1.194 -3.525 1.129 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.350 -3.535 2.043 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.792 -3.731 -0.242 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.268 -5.168 -0.365 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.378 -6.125 -0.085 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.099 -6.652 -1.219 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.239 -7.393 -0.845 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.648 -7.619 0.362 0.00 0.00 C+0 HETATM 42 O UNK 0 -4.807 -8.367 0.649 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.953 -7.120 1.506 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.813 -6.377 1.132 0.00 0.00 C+0 HETATM 45 N UNK 0 0.026 -2.819 -0.921 0.00 0.00 N+0 HETATM 46 C UNK 0 1.425 -2.440 -0.701 0.00 0.00 C+0 HETATM 47 O UNK 0 2.250 -2.793 -1.491 0.00 0.00 O+0 HETATM 48 C UNK 0 1.816 -1.605 0.498 0.00 0.00 C+0 HETATM 49 N UNK 0 3.031 -0.878 0.113 0.00 0.00 N+0 HETATM 50 C UNK 0 3.608 0.122 0.830 0.00 0.00 C+0 HETATM 51 O UNK 0 3.182 0.618 1.946 0.00 0.00 O+0 HETATM 52 C UNK 0 4.876 0.833 0.395 0.00 0.00 C+0 HETATM 53 C UNK 0 4.911 2.300 0.822 0.00 0.00 C+0 HETATM 54 C UNK 0 6.266 2.873 0.321 0.00 0.00 C+0 HETATM 55 N UNK 0 7.320 2.172 0.749 0.00 0.00 N+0 HETATM 56 C UNK 0 8.441 1.446 1.215 0.00 0.00 C+0 HETATM 57 O UNK 0 9.247 1.532 1.979 0.00 0.00 O+0 HETATM 58 C UNK 0 8.501 0.095 0.336 0.00 0.00 C+0 HETATM 59 C UNK 0 9.549 -0.819 0.860 0.00 0.00 C+0 HETATM 60 C UNK 0 10.948 -0.328 0.582 0.00 0.00 C+0 HETATM 61 C UNK 0 11.382 -0.698 -0.706 0.00 0.00 C+0 HETATM 62 C UNK 0 12.611 -0.347 -1.192 0.00 0.00 C+0 HETATM 63 C UNK 0 13.435 0.384 -0.378 0.00 0.00 C+0 HETATM 64 O UNK 0 14.730 0.775 -0.805 0.00 0.00 O+0 HETATM 65 C UNK 0 13.029 0.762 0.912 0.00 0.00 C+0 HETATM 66 C UNK 0 11.747 0.367 1.344 0.00 0.00 C+0 HETATM 67 N UNK 0 9.030 0.588 -0.988 0.00 0.00 N+0 HETATM 68 C UNK 0 9.668 1.738 -1.190 0.00 0.00 C+0 HETATM 69 C UNK 0 10.262 2.450 -2.297 0.00 0.00 C+0 HETATM 70 O UNK 0 9.840 2.511 -0.042 0.00 0.00 O+0 HETATM 71 C UNK 0 6.165 4.341 0.531 0.00 0.00 C+0 HETATM 72 O UNK 0 7.128 4.908 1.249 0.00 0.00 O+0 HETATM 73 O UNK 0 5.195 5.118 0.053 0.00 0.00 O+0 HETATM 74 C UNK 0 0.807 -0.623 0.984 0.00 0.00 C+0 HETATM 75 C UNK 0 0.680 -0.645 2.519 0.00 0.00 C+0 HETATM 76 O UNK 0 0.984 0.709 0.561 0.00 0.00 O+0 HETATM 77 C UNK 0 0.045 1.692 0.656 0.00 0.00 C+0 HETATM 78 O UNK 0 -0.080 2.673 1.400 0.00 0.00 O+0 HETATM 79 H UNK 0 -2.374 5.326 -1.249 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.103 5.162 -2.537 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.894 4.999 -3.027 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.688 2.902 -3.054 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.091 2.917 -1.924 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.271 3.689 -0.107 0.00 0.00 H+0 HETATM 85 H UNK 0 0.642 2.866 -2.377 0.00 0.00 H+0 HETATM 86 H UNK 0 1.021 3.087 -0.614 0.00 0.00 H+0 HETATM 87 H UNK 0 0.388 4.471 -1.645 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.885 0.874 -1.127 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.205 0.311 0.815 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.798 1.823 -0.792 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.237 4.200 -0.386 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.799 4.104 1.253 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.532 4.531 -2.274 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.769 5.155 -3.198 0.00 0.00 H+0 HETATM 95 H UNK 0 -9.728 5.094 -1.849 0.00 0.00 H+0 HETATM 96 H UNK 0 -9.592 4.408 0.529 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.521 3.798 1.467 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.804 1.839 2.889 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.471 2.994 2.628 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.171 1.231 3.144 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.371 -0.292 -0.778 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.138 -1.666 -1.917 0.00 0.00 H+0 HETATM 103 H UNK 0 -9.441 -0.274 -1.178 0.00 0.00 H+0 HETATM 104 H UNK 0 -9.186 -2.007 -1.086 0.00 0.00 H+0 HETATM 105 H UNK 0 -8.961 -1.028 0.349 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.787 1.266 -1.645 0.00 0.00 H+0 HETATM 107 H UNK 0 -8.406 0.788 -2.220 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.964 0.168 -3.107 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.105 -2.195 -0.184 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.584 -3.576 -1.188 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.711 -4.763 -0.034 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.971 -5.137 0.473 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.300 -3.958 1.744 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.657 -3.199 -0.820 0.00 0.00 H+0 HETATM 115 H UNK 0 -8.295 -3.811 0.524 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.899 -3.539 2.457 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.749 -3.795 -0.881 0.00 0.00 H+0 HETATM 118 H UNK 0 0.088 -5.339 -1.376 0.00 0.00 H+0 HETATM 119 H UNK 0 0.522 -5.368 0.375 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.774 -6.509 -2.180 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.812 -7.796 -1.740 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.062 -8.484 1.641 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.283 -7.295 2.465 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.293 -6.011 2.047 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.391 -2.314 -1.776 0.00 0.00 H+0 HETATM 126 H UNK 0 2.153 -2.211 1.378 0.00 0.00 H+0 HETATM 127 H UNK 0 3.490 -1.148 -0.815 0.00 0.00 H+0 HETATM 128 H UNK 0 5.665 0.380 1.113 0.00 0.00 H+0 HETATM 129 H UNK 0 5.069 0.602 -0.635 0.00 0.00 H+0 HETATM 130 H UNK 0 4.116 2.849 0.254 0.00 0.00 H+0 HETATM 131 H UNK 0 4.925 2.392 1.877 0.00 0.00 H+0 HETATM 132 H UNK 0 6.251 2.776 -0.839 0.00 0.00 H+0 HETATM 133 H UNK 0 7.770 3.222 1.506 0.00 0.00 H+0 HETATM 134 H UNK 0 7.547 -0.246 0.245 0.00 0.00 H+0 HETATM 135 H UNK 0 9.466 -0.850 2.005 0.00 0.00 H+0 HETATM 136 H UNK 0 9.412 -1.854 0.531 0.00 0.00 H+0 HETATM 137 H UNK 0 10.727 -1.301 -1.340 0.00 0.00 H+0 HETATM 138 H UNK 0 12.935 -0.617 -2.186 0.00 0.00 H+0 HETATM 139 H UNK 0 14.706 1.744 -1.238 0.00 0.00 H+0 HETATM 140 H UNK 0 13.666 1.307 1.546 0.00 0.00 H+0 HETATM 141 H UNK 0 11.536 0.646 2.385 0.00 0.00 H+0 HETATM 142 H UNK 0 8.825 -0.122 -1.806 0.00 0.00 H+0 HETATM 143 H UNK 0 11.242 2.941 -2.001 0.00 0.00 H+0 HETATM 144 H UNK 0 9.559 3.281 -2.575 0.00 0.00 H+0 HETATM 145 H UNK 0 10.515 1.776 -3.122 0.00 0.00 H+0 HETATM 146 H UNK 0 4.733 4.758 -0.835 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.198 -0.904 0.566 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.375 -0.978 2.762 0.00 0.00 H+0 HETATM 149 H UNK 0 0.786 0.354 2.964 0.00 0.00 H+0 HETATM 150 H UNK 0 1.378 -1.391 2.944 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 82 83 CONECT 3 2 4 5 84 CONECT 4 3 85 86 87 CONECT 5 3 6 77 88 CONECT 6 5 7 89 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 17 90 CONECT 10 9 11 91 92 CONECT 11 10 12 16 CONECT 12 11 13 93 CONECT 13 12 14 94 CONECT 14 13 15 95 CONECT 15 14 16 96 CONECT 16 15 11 97 CONECT 17 9 18 19 CONECT 18 17 98 99 100 CONECT 19 17 20 21 CONECT 20 19 CONECT 21 19 22 25 101 CONECT 22 21 23 24 102 CONECT 23 22 103 104 105 CONECT 24 22 106 107 108 CONECT 25 21 26 31 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 33 109 CONECT 29 28 30 110 111 CONECT 30 29 31 112 113 CONECT 31 30 32 25 114 CONECT 32 31 115 CONECT 33 28 34 116 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 45 117 CONECT 37 36 38 118 119 CONECT 38 37 39 44 CONECT 39 38 40 120 CONECT 40 39 41 121 CONECT 41 40 42 43 CONECT 42 41 122 CONECT 43 41 44 123 CONECT 44 43 38 124 CONECT 45 36 46 125 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 74 126 CONECT 49 48 50 127 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 128 129 CONECT 53 52 54 130 131 CONECT 54 53 55 71 132 CONECT 55 54 56 133 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 67 134 CONECT 59 58 60 135 136 CONECT 60 59 61 66 CONECT 61 60 62 137 CONECT 62 61 63 138 CONECT 63 62 64 65 CONECT 64 63 139 CONECT 65 63 66 140 CONECT 66 65 60 141 CONECT 67 58 68 142 CONECT 68 67 69 70 CONECT 69 68 143 144 145 CONECT 70 68 CONECT 71 54 72 73 CONECT 72 71 CONECT 73 71 146 CONECT 74 48 75 76 147 CONECT 75 74 148 149 150 CONECT 76 74 77 CONECT 77 76 78 5 CONECT 78 77 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 2 CONECT 83 2 CONECT 84 3 CONECT 85 4 CONECT 86 4 CONECT 87 4 CONECT 88 5 CONECT 89 6 CONECT 90 9 CONECT 91 10 CONECT 92 10 CONECT 93 12 CONECT 94 13 CONECT 95 14 CONECT 96 15 CONECT 97 16 CONECT 98 18 CONECT 99 18 CONECT 100 18 CONECT 101 21 CONECT 102 22 CONECT 103 23 CONECT 104 23 CONECT 105 23 CONECT 106 24 CONECT 107 24 CONECT 108 24 CONECT 109 28 CONECT 110 29 CONECT 111 29 CONECT 112 30 CONECT 113 30 CONECT 114 31 CONECT 115 32 CONECT 116 33 CONECT 117 36 CONECT 118 37 CONECT 119 37 CONECT 120 39 CONECT 121 40 CONECT 122 42 CONECT 123 43 CONECT 124 44 CONECT 125 45 CONECT 126 48 CONECT 127 49 CONECT 128 52 CONECT 129 52 CONECT 130 53 CONECT 131 53 CONECT 132 54 CONECT 133 55 CONECT 134 58 CONECT 135 59 CONECT 136 59 CONECT 137 61 CONECT 138 62 CONECT 139 64 CONECT 140 65 CONECT 141 66 CONECT 142 67 CONECT 143 69 CONECT 144 69 CONECT 145 69 CONECT 146 73 CONECT 147 74 CONECT 148 75 CONECT 149 75 CONECT 150 75 MASTER 0 0 0 0 0 0 0 0 150 0 308 0 END SMILES for NP0005659 (Micropeptin 88-Y)[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([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])C1=C([H])C([H])=C(O[H])C([H])=C1[H] INCHI for NP0005659 (Micropeptin 88-Y)InChI=1S/C55H72N8O15/c1-8-30(4)45-55(77)78-31(5)46(60-43(67)24-22-39(54(75)76)58-48(69)40(56-32(6)64)26-34-14-18-36(65)19-15-34)51(72)59-41(27-35-16-20-37(66)21-17-35)49(70)57-38-23-25-44(68)63(52(38)73)47(29(2)3)53(74)62(7)42(50(71)61-45)28-33-12-10-9-11-13-33/h9-21,29-31,38-42,44-47,65-66,68H,8,22-28H2,1-7H3,(H,56,64)(H,57,70)(H,58,69)(H,59,72)(H,60,67)(H,61,71)(H,75,76)/t30-,31+,38-,39-,40-,41-,42-,44+,45-,46-,47-/m0/s1 3D Structure for NP0005659 (Micropeptin 88-Y) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C55H72N8O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1085.2220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1084.51171 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-4-{[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)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]carbamoyl}-2-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-4-{[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)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]carbamoyl}-2-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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](CC3=CC=C(O)C=C3)NC(=O)[C@@H](NC(=O)CC[C@H](NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(C)=O)C(O)=O)[C@@H](C)OC1=O)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H72N8O15/c1-8-30(4)45-55(77)78-31(5)46(60-43(67)24-22-39(54(75)76)58-48(69)40(56-32(6)64)26-34-14-18-36(65)19-15-34)51(72)59-41(27-35-16-20-37(66)21-17-35)49(70)57-38-23-25-44(68)63(52(38)73)47(29(2)3)53(74)62(7)42(50(71)61-45)28-33-12-10-9-11-13-33/h9-21,29-31,38-42,44-47,65-66,68H,8,22-28H2,1-7H3,(H,56,64)(H,57,70)(H,58,69)(H,59,72)(H,60,67)(H,61,71)(H,75,76)/t30-,31+,38-,39-,40-,41-,42-,44+,45-,46-,47-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ROXJSZHCCCSPST-OIGTZMMPSA-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 | NPA000562 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00042743 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10361529 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 23250010 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
