Showing NP-Card for cycloleonuripeptide E (NP0032240)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:05:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:01:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032240 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | cycloleonuripeptide E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | cycloleonuripeptide E is found in Leonurus heterophyllus. cycloleonuripeptide E was first documented in 2006 (Morita, H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0032240 (cycloleonuripeptide E)
Mrv1652306202101053D
127130 0 0 0 0 999 V2000
5.8924 -0.8211 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0397 -0.8828 0.4584 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8301 -1.8348 0.3700 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2044 -1.9781 1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7429 -1.4585 -0.6733 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1033 -1.9239 -2.0120 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2761 -2.4025 -2.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8010 -3.0564 -3.8928 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 -2.0606 -2.9784 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5022 -1.0046 -4.0551 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2851 -1.8238 -5.3226 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4085 -3.0792 -4.8221 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0719 -3.1859 -3.4083 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6307 -4.1994 -2.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3279 -5.0712 -3.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4041 -4.2451 -1.1374 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8444 -5.0523 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6092 -4.8642 -0.5701 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1575 -4.8075 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2723 -5.3053 0.8408 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3645 -4.1744 1.8348 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6593 -5.2723 2.6357 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7070 -5.6909 3.6624 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4146 -4.3880 3.9979 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2537 -3.5449 2.8239 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8920 -2.3244 2.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6065 -1.9229 3.6760 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6340 -1.4309 1.5255 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3359 -0.6041 1.6251 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7429 -0.4406 3.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3228 -1.1755 0.7888 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8400 -0.6680 1.1367 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4158 0.5109 1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4754 0.7799 0.9056 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7983 1.5053 2.4893 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2915 1.3163 3.9336 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7770 1.4726 4.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6241 0.3592 4.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9989 0.5011 4.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5399 1.7546 4.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7065 2.8676 4.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3311 2.7283 4.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0821 2.8664 1.9994 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2887 3.7884 1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7957 4.8488 1.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7770 3.5276 1.2320 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0516 3.8625 2.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2618 4.3526 0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8395 4.0105 -1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 4.9173 -1.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7414 2.5240 -1.5208 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1285 1.9428 -1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0584 2.3960 -2.7443 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4084 2.3373 -2.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8486 2.2193 -4.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3437 2.2635 -1.6895 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5717 3.1826 -1.8815 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1443 4.6501 -2.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5551 3.0554 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7362 0.8488 -1.6049 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3142 0.0282 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6692 0.4492 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3598 -0.3548 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2149 -1.8211 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7899 -0.2223 -0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7132 0.1267 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6893 -1.2195 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2132 -2.8317 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3570 -2.6719 1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8531 -1.0177 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9375 -2.3756 2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8463 -2.0331 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0704 -2.1767 -2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4439 -1.7006 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4134 -0.4495 -3.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3222 -0.2944 -4.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2474 -2.0792 -5.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3056 -1.2909 -6.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4976 -2.9927 -4.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0861 -3.9784 -5.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3304 -3.2362 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0490 -5.0600 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7349 -6.0934 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7238 -4.6429 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1942 -5.3569 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6470 -3.4491 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3221 -6.1173 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2107 -4.8515 3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 -6.1692 4.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4128 -6.3983 3.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9356 -3.8805 4.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4745 -4.5302 4.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5235 -2.1065 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5085 0.3767 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1027 0.2561 2.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4688 -0.0551 3.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3379 -1.3872 3.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4180 -0.5286 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4641 -1.1713 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7217 1.3907 2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7750 2.0408 4.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9847 0.3381 4.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2194 -0.6282 3.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6476 -0.3679 4.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6112 1.8635 4.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1288 3.8454 4.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6968 3.6089 4.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0705 3.1073 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6134 2.4833 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0251 3.6901 2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 3.2528 3.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1956 4.9140 2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3917 5.3558 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 1.9649 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 1.9820 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0552 0.8955 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6416 2.4926 -2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4257 2.5374 -3.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8157 2.5598 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1040 2.9015 -2.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0185 5.3003 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5079 4.8062 -2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5904 4.9810 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3884 3.7573 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9840 2.0516 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0655 3.2630 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2122 0.4457 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
35 43 1 0 0 0 0
11 12 1 0 0 0 0
28 32 1 0 0 0 0
6 5 1 0 0 0 0
21 22 1 0 0 0 0
5 61 1 0 0 0 0
22 23 1 0 0 0 0
61 60 1 0 0 0 0
23 24 1 0 0 0 0
60 56 1 0 0 0 0
24 25 1 0 0 0 0
56 54 1 0 0 0 0
12 13 1 0 0 0 0
54 53 1 0 0 0 0
26 27 2 0 0 0 0
53 51 1 0 0 0 0
32 33 1 0 0 0 0
51 49 1 0 0 0 0
28 29 1 0 0 0 0
49 48 1 0 0 0 0
13 9 1 0 0 0 0
48 46 1 0 0 0 0
29 30 1 0 0 0 0
5 3 1 0 0 0 0
33 35 1 0 0 0 0
3 2 1 0 0 0 0
29 31 1 0 0 0 0
3 4 1 0 0 0 0
2 1 1 0 0 0 0
33 34 2 0 0 0 0
61 62 2 0 0 0 0
9 10 1 0 0 0 0
56 57 1 0 0 0 0
35 36 1 0 0 0 0
57 58 1 0 0 0 0
18 19 1 0 0 0 0
57 59 1 0 0 0 0
36 37 1 0 0 0 0
54 55 2 0 0 0 0
19 21 1 0 0 0 0
51 52 1 0 0 0 0
37 38 2 0 0 0 0
49 50 2 0 0 0 0
25 26 1 0 0 0 0
46 44 1 0 0 0 0
38 39 1 0 0 0 0
44 45 2 0 0 0 0
44 43 1 0 0 0 0
19 20 2 0 0 0 0
46 47 1 0 0 0 0
39 40 2 0 0 0 0
6 7 1 0 0 0 0
25 21 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
40 41 1 0 0 0 0
18 16 1 0 0 0 0
10 11 1 0 0 0 0
16 14 1 0 0 0 0
41 42 2 0 0 0 0
16 17 1 0 0 0 0
42 37 1 0 0 0 0
14 15 2 0 0 0 0
26 28 1 0 0 0 0
14 13 1 0 0 0 0
9 74 1 1 0 0 0
10 75 1 0 0 0 0
10 76 1 0 0 0 0
11 77 1 0 0 0 0
11 78 1 0 0 0 0
12 79 1 0 0 0 0
12 80 1 0 0 0 0
28 93 1 6 0 0 0
32 99 1 0 0 0 0
35100 1 1 0 0 0
18 85 1 0 0 0 0
21 86 1 6 0 0 0
22 87 1 0 0 0 0
22 88 1 0 0 0 0
23 89 1 0 0 0 0
23 90 1 0 0 0 0
24 91 1 0 0 0 0
24 92 1 0 0 0 0
29 94 1 6 0 0 0
30 95 1 0 0 0 0
30 96 1 0 0 0 0
30 97 1 0 0 0 0
31 98 1 0 0 0 0
36101 1 0 0 0 0
36102 1 0 0 0 0
38103 1 0 0 0 0
39104 1 0 0 0 0
40105 1 0 0 0 0
41106 1 0 0 0 0
42107 1 0 0 0 0
43108 1 0 0 0 0
6 73 1 0 0 0 0
5 72 1 1 0 0 0
60127 1 0 0 0 0
56119 1 1 0 0 0
53118 1 0 0 0 0
51114 1 1 0 0 0
48113 1 0 0 0 0
46109 1 6 0 0 0
3 68 1 6 0 0 0
2 66 1 0 0 0 0
2 67 1 0 0 0 0
4 69 1 0 0 0 0
4 70 1 0 0 0 0
4 71 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
57120 1 6 0 0 0
58121 1 0 0 0 0
58122 1 0 0 0 0
58123 1 0 0 0 0
59124 1 0 0 0 0
59125 1 0 0 0 0
59126 1 0 0 0 0
52115 1 0 0 0 0
52116 1 0 0 0 0
52117 1 0 0 0 0
47110 1 0 0 0 0
47111 1 0 0 0 0
47112 1 0 0 0 0
16 81 1 1 0 0 0
17 82 1 0 0 0 0
17 83 1 0 0 0 0
17 84 1 0 0 0 0
M END
3D MOL for NP0032240 (cycloleonuripeptide E)
RDKit 3D
127130 0 0 0 0 0 0 0 0999 V2000
5.8924 -0.8211 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0397 -0.8828 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8301 -1.8348 0.3700 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2044 -1.9781 1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7429 -1.4585 -0.6733 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1033 -1.9239 -2.0120 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2761 -2.4025 -2.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8010 -3.0564 -3.8928 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 -2.0606 -2.9784 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5022 -1.0046 -4.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2851 -1.8238 -5.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4085 -3.0792 -4.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0719 -3.1859 -3.4083 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6307 -4.1994 -2.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3279 -5.0712 -3.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4041 -4.2451 -1.1374 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8444 -5.0523 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6092 -4.8642 -0.5701 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1575 -4.8075 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2723 -5.3053 0.8408 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3645 -4.1744 1.8348 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6593 -5.2723 2.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7070 -5.6909 3.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4146 -4.3880 3.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2537 -3.5449 2.8239 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8920 -2.3244 2.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6065 -1.9229 3.6760 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6340 -1.4309 1.5255 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3359 -0.6041 1.6251 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7429 -0.4406 3.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3228 -1.1755 0.7888 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8400 -0.6680 1.1367 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4158 0.5109 1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4754 0.7799 0.9056 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7983 1.5053 2.4893 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2915 1.3163 3.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7770 1.4726 4.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6241 0.3592 4.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9989 0.5011 4.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5399 1.7546 4.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7065 2.8676 4.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3311 2.7283 4.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0821 2.8664 1.9994 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2887 3.7884 1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7957 4.8488 1.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7770 3.5276 1.2320 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0516 3.8625 2.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2618 4.3526 0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8395 4.0105 -1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 4.9173 -1.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7414 2.5240 -1.5208 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1285 1.9428 -1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0584 2.3960 -2.7443 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4084 2.3373 -2.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8486 2.2193 -4.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3437 2.2635 -1.6895 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5717 3.1826 -1.8815 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1443 4.6501 -2.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5551 3.0554 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7362 0.8488 -1.6049 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3142 0.0282 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6692 0.4492 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3598 -0.3548 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2149 -1.8211 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7899 -0.2223 -0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7132 0.1267 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6893 -1.2195 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2132 -2.8317 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3570 -2.6719 1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8531 -1.0177 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9375 -2.3756 2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8463 -2.0331 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0704 -2.1767 -2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4439 -1.7006 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4134 -0.4495 -3.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3222 -0.2944 -4.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2474 -2.0792 -5.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3056 -1.2909 -6.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4976 -2.9927 -4.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0861 -3.9784 -5.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3304 -3.2362 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0490 -5.0600 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7349 -6.0934 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7238 -4.6429 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1942 -5.3569 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6470 -3.4491 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3221 -6.1173 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2107 -4.8515 3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 -6.1692 4.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4128 -6.3983 3.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9356 -3.8805 4.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4745 -4.5302 4.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5235 -2.1065 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5085 0.3767 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1027 0.2561 2.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4688 -0.0551 3.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3379 -1.3872 3.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4180 -0.5286 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4641 -1.1713 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7217 1.3907 2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7750 2.0408 4.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9847 0.3381 4.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2194 -0.6282 3.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6476 -0.3679 4.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6112 1.8635 4.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1288 3.8454 4.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6968 3.6089 4.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0705 3.1073 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6134 2.4833 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0251 3.6901 2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 3.2528 3.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1956 4.9140 2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3917 5.3558 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 1.9649 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 1.9820 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0552 0.8955 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6416 2.4926 -2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4257 2.5374 -3.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8157 2.5598 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1040 2.9015 -2.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0185 5.3003 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5079 4.8062 -2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5904 4.9810 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3884 3.7573 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9840 2.0516 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0655 3.2630 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2122 0.4457 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
35 43 1 0
11 12 1 0
28 32 1 0
6 5 1 0
21 22 1 0
5 61 1 0
22 23 1 0
61 60 1 0
23 24 1 0
60 56 1 0
24 25 1 0
56 54 1 0
12 13 1 0
54 53 1 0
26 27 2 0
53 51 1 0
32 33 1 0
51 49 1 0
28 29 1 0
49 48 1 0
13 9 1 0
48 46 1 0
29 30 1 0
5 3 1 0
33 35 1 0
3 2 1 0
29 31 1 0
3 4 1 0
2 1 1 0
33 34 2 0
61 62 2 0
9 10 1 0
56 57 1 0
35 36 1 0
57 58 1 0
18 19 1 0
57 59 1 0
36 37 1 0
54 55 2 0
19 21 1 0
51 52 1 0
37 38 2 0
49 50 2 0
25 26 1 0
46 44 1 0
38 39 1 0
44 45 2 0
44 43 1 0
19 20 2 0
46 47 1 0
39 40 2 0
6 7 1 0
25 21 1 0
7 8 2 0
7 9 1 0
40 41 1 0
18 16 1 0
10 11 1 0
16 14 1 0
41 42 2 0
16 17 1 0
42 37 1 0
14 15 2 0
26 28 1 0
14 13 1 0
9 74 1 1
10 75 1 0
10 76 1 0
11 77 1 0
11 78 1 0
12 79 1 0
12 80 1 0
28 93 1 6
32 99 1 0
35100 1 1
18 85 1 0
21 86 1 6
22 87 1 0
22 88 1 0
23 89 1 0
23 90 1 0
24 91 1 0
24 92 1 0
29 94 1 6
30 95 1 0
30 96 1 0
30 97 1 0
31 98 1 0
36101 1 0
36102 1 0
38103 1 0
39104 1 0
40105 1 0
41106 1 0
42107 1 0
43108 1 0
6 73 1 0
5 72 1 1
60127 1 0
56119 1 1
53118 1 0
51114 1 1
48113 1 0
46109 1 6
3 68 1 6
2 66 1 0
2 67 1 0
4 69 1 0
4 70 1 0
4 71 1 0
1 63 1 0
1 64 1 0
1 65 1 0
57120 1 6
58121 1 0
58122 1 0
58123 1 0
59124 1 0
59125 1 0
59126 1 0
52115 1 0
52116 1 0
52117 1 0
47110 1 0
47111 1 0
47112 1 0
16 81 1 1
17 82 1 0
17 83 1 0
17 84 1 0
M END
3D SDF for NP0032240 (cycloleonuripeptide E)
Mrv1652306202101053D
127130 0 0 0 0 999 V2000
5.8924 -0.8211 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0397 -0.8828 0.4584 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8301 -1.8348 0.3700 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2044 -1.9781 1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7429 -1.4585 -0.6733 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1033 -1.9239 -2.0120 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2761 -2.4025 -2.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8010 -3.0564 -3.8928 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 -2.0606 -2.9784 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5022 -1.0046 -4.0551 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2851 -1.8238 -5.3226 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4085 -3.0792 -4.8221 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0719 -3.1859 -3.4083 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6307 -4.1994 -2.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3279 -5.0712 -3.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4041 -4.2451 -1.1374 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8444 -5.0523 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6092 -4.8642 -0.5701 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1575 -4.8075 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2723 -5.3053 0.8408 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3645 -4.1744 1.8348 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6593 -5.2723 2.6357 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7070 -5.6909 3.6624 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4146 -4.3880 3.9979 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2537 -3.5449 2.8239 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8920 -2.3244 2.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6065 -1.9229 3.6760 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6340 -1.4309 1.5255 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3359 -0.6041 1.6251 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7429 -0.4406 3.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3228 -1.1755 0.7888 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8400 -0.6680 1.1367 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4158 0.5109 1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4754 0.7799 0.9056 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7983 1.5053 2.4893 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2915 1.3163 3.9336 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7770 1.4726 4.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6241 0.3592 4.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9989 0.5011 4.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5399 1.7546 4.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7065 2.8676 4.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3311 2.7283 4.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0821 2.8664 1.9994 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2887 3.7884 1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7957 4.8488 1.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7770 3.5276 1.2320 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0516 3.8625 2.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2618 4.3526 0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8395 4.0105 -1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 4.9173 -1.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7414 2.5240 -1.5208 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1285 1.9428 -1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0584 2.3960 -2.7443 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4084 2.3373 -2.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8486 2.2193 -4.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3437 2.2635 -1.6895 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5717 3.1826 -1.8815 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1443 4.6501 -2.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5551 3.0554 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7362 0.8488 -1.6049 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3142 0.0282 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6692 0.4492 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3598 -0.3548 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2149 -1.8211 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7899 -0.2223 -0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7132 0.1267 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6893 -1.2195 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2132 -2.8317 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3570 -2.6719 1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8531 -1.0177 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9375 -2.3756 2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8463 -2.0331 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0704 -2.1767 -2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4439 -1.7006 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4134 -0.4495 -3.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3222 -0.2944 -4.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2474 -2.0792 -5.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3056 -1.2909 -6.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4976 -2.9927 -4.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0861 -3.9784 -5.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3304 -3.2362 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0490 -5.0600 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7349 -6.0934 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7238 -4.6429 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1942 -5.3569 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6470 -3.4491 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3221 -6.1173 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2107 -4.8515 3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 -6.1692 4.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4128 -6.3983 3.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9356 -3.8805 4.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4745 -4.5302 4.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5235 -2.1065 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5085 0.3767 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1027 0.2561 2.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4688 -0.0551 3.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3379 -1.3872 3.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4180 -0.5286 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4641 -1.1713 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7217 1.3907 2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7750 2.0408 4.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9847 0.3381 4.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2194 -0.6282 3.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6476 -0.3679 4.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6112 1.8635 4.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1288 3.8454 4.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6968 3.6089 4.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0705 3.1073 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6134 2.4833 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0251 3.6901 2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 3.2528 3.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1956 4.9140 2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3917 5.3558 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 1.9649 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 1.9820 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0552 0.8955 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6416 2.4926 -2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4257 2.5374 -3.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8157 2.5598 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1040 2.9015 -2.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0185 5.3003 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5079 4.8062 -2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5904 4.9810 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3884 3.7573 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9840 2.0516 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0655 3.2630 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2122 0.4457 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
35 43 1 0 0 0 0
11 12 1 0 0 0 0
28 32 1 0 0 0 0
6 5 1 0 0 0 0
21 22 1 0 0 0 0
5 61 1 0 0 0 0
22 23 1 0 0 0 0
61 60 1 0 0 0 0
23 24 1 0 0 0 0
60 56 1 0 0 0 0
24 25 1 0 0 0 0
56 54 1 0 0 0 0
12 13 1 0 0 0 0
54 53 1 0 0 0 0
26 27 2 0 0 0 0
53 51 1 0 0 0 0
32 33 1 0 0 0 0
51 49 1 0 0 0 0
28 29 1 0 0 0 0
49 48 1 0 0 0 0
13 9 1 0 0 0 0
48 46 1 0 0 0 0
29 30 1 0 0 0 0
5 3 1 0 0 0 0
33 35 1 0 0 0 0
3 2 1 0 0 0 0
29 31 1 0 0 0 0
3 4 1 0 0 0 0
2 1 1 0 0 0 0
33 34 2 0 0 0 0
61 62 2 0 0 0 0
9 10 1 0 0 0 0
56 57 1 0 0 0 0
35 36 1 0 0 0 0
57 58 1 0 0 0 0
18 19 1 0 0 0 0
57 59 1 0 0 0 0
36 37 1 0 0 0 0
54 55 2 0 0 0 0
19 21 1 0 0 0 0
51 52 1 0 0 0 0
37 38 2 0 0 0 0
49 50 2 0 0 0 0
25 26 1 0 0 0 0
46 44 1 0 0 0 0
38 39 1 0 0 0 0
44 45 2 0 0 0 0
44 43 1 0 0 0 0
19 20 2 0 0 0 0
46 47 1 0 0 0 0
39 40 2 0 0 0 0
6 7 1 0 0 0 0
25 21 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
40 41 1 0 0 0 0
18 16 1 0 0 0 0
10 11 1 0 0 0 0
16 14 1 0 0 0 0
41 42 2 0 0 0 0
16 17 1 0 0 0 0
42 37 1 0 0 0 0
14 15 2 0 0 0 0
26 28 1 0 0 0 0
14 13 1 0 0 0 0
9 74 1 1 0 0 0
10 75 1 0 0 0 0
10 76 1 0 0 0 0
11 77 1 0 0 0 0
11 78 1 0 0 0 0
12 79 1 0 0 0 0
12 80 1 0 0 0 0
28 93 1 6 0 0 0
32 99 1 0 0 0 0
35100 1 1 0 0 0
18 85 1 0 0 0 0
21 86 1 6 0 0 0
22 87 1 0 0 0 0
22 88 1 0 0 0 0
23 89 1 0 0 0 0
23 90 1 0 0 0 0
24 91 1 0 0 0 0
24 92 1 0 0 0 0
29 94 1 6 0 0 0
30 95 1 0 0 0 0
30 96 1 0 0 0 0
30 97 1 0 0 0 0
31 98 1 0 0 0 0
36101 1 0 0 0 0
36102 1 0 0 0 0
38103 1 0 0 0 0
39104 1 0 0 0 0
40105 1 0 0 0 0
41106 1 0 0 0 0
42107 1 0 0 0 0
43108 1 0 0 0 0
6 73 1 0 0 0 0
5 72 1 1 0 0 0
60127 1 0 0 0 0
56119 1 1 0 0 0
53118 1 0 0 0 0
51114 1 1 0 0 0
48113 1 0 0 0 0
46109 1 6 0 0 0
3 68 1 6 0 0 0
2 66 1 0 0 0 0
2 67 1 0 0 0 0
4 69 1 0 0 0 0
4 70 1 0 0 0 0
4 71 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
57120 1 6 0 0 0
58121 1 0 0 0 0
58122 1 0 0 0 0
58123 1 0 0 0 0
59124 1 0 0 0 0
59125 1 0 0 0 0
59126 1 0 0 0 0
52115 1 0 0 0 0
52116 1 0 0 0 0
52117 1 0 0 0 0
47110 1 0 0 0 0
47111 1 0 0 0 0
47112 1 0 0 0 0
16 81 1 1 0 0 0
17 82 1 0 0 0 0
17 83 1 0 0 0 0
17 84 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032240
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C1=O)C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C43H65N9O10/c1-9-23(4)33-41(60)48-32(22(2)3)40(59)45-24(5)35(54)44-25(6)36(55)47-29(21-28-15-11-10-12-16-28)37(56)50-34(27(8)53)43(62)52-20-14-17-30(52)38(57)46-26(7)42(61)51-19-13-18-31(51)39(58)49-33/h10-12,15-16,22-27,29-34,53H,9,13-14,17-21H2,1-8H3,(H,44,54)(H,45,59)(H,46,57)(H,47,55)(H,48,60)(H,49,58)(H,50,56)/t23-,24-,25+,26+,27-,29+,30+,31-,32+,33+,34+/m1/s1
> <INCHI_KEY>
NPYYAXZHUVOXOW-JMDNXLIJSA-N
> <FORMULA>
C43H65N9O10
> <MOLECULAR_WEIGHT>
868.046
> <EXACT_MASS>
867.485439329
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
127
> <JCHEM_AVERAGE_POLARIZABILITY>
91.05965715476141
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6S,12S,15S,18S,21R,24S,27S,30R)-15-benzyl-27-[(2R)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-3,18,21-trimethyl-24-(propan-2-yl)-1,4,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0^{6,10}]tritriacontane-2,5,11,14,17,20,23,26,29-nonone
> <ALOGPS_LOGP>
1.11
> <JCHEM_LOGP>
-1.0377892873333339
> <ALOGPS_LOGS>
-3.60
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.839347370734847
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.424856031506486
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9373071829455064
> <JCHEM_POLAR_SURFACE_AREA>
264.54999999999995
> <JCHEM_REFRACTIVITY>
224.2285000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.17e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,12S,15S,18S,21R,24S,27S,30R)-15-benzyl-27-[(2R)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-24-isopropyl-3,18,21-trimethyl-1,4,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0^{6,10}]tritriacontane-2,5,11,14,17,20,23,26,29-nonone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032240 (cycloleonuripeptide E)
RDKit 3D
127130 0 0 0 0 0 0 0 0999 V2000
5.8924 -0.8211 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0397 -0.8828 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8301 -1.8348 0.3700 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2044 -1.9781 1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0584 2.3960 -2.7443 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4084 2.3373 -2.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8486 2.2193 -4.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3437 2.2635 -1.6895 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5717 3.1826 -1.8815 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1443 4.6501 -2.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5551 3.0554 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7362 0.8488 -1.6049 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3142 0.0282 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6692 0.4492 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3598 -0.3548 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2149 -1.8211 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7899 -0.2223 -0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7132 0.1267 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6893 -1.2195 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2132 -2.8317 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3570 -2.6719 1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8531 -1.0177 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9375 -2.3756 2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8463 -2.0331 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0704 -2.1767 -2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4439 -1.7006 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2474 -2.0792 -5.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0490 -5.0600 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7349 -6.0934 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7238 -4.6429 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2107 -4.8515 3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1027 0.2561 2.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0185 5.3003 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5079 4.8062 -2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5904 4.9810 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9840 2.0516 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0655 3.2630 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2122 0.4457 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
35 43 1 0
11 12 1 0
28 32 1 0
6 5 1 0
21 22 1 0
5 61 1 0
22 23 1 0
61 60 1 0
23 24 1 0
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24 25 1 0
56 54 1 0
12 13 1 0
54 53 1 0
26 27 2 0
53 51 1 0
32 33 1 0
51 49 1 0
28 29 1 0
49 48 1 0
13 9 1 0
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3 2 1 0
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33 34 2 0
61 62 2 0
9 10 1 0
56 57 1 0
35 36 1 0
57 58 1 0
18 19 1 0
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25 26 1 0
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19 20 2 0
46 47 1 0
39 40 2 0
6 7 1 0
25 21 1 0
7 8 2 0
7 9 1 0
40 41 1 0
18 16 1 0
10 11 1 0
16 14 1 0
41 42 2 0
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42 37 1 0
14 15 2 0
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12 80 1 0
28 93 1 6
32 99 1 0
35100 1 1
18 85 1 0
21 86 1 6
22 87 1 0
22 88 1 0
23 89 1 0
23 90 1 0
24 91 1 0
24 92 1 0
29 94 1 6
30 95 1 0
30 96 1 0
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31 98 1 0
36101 1 0
36102 1 0
38103 1 0
39104 1 0
40105 1 0
41106 1 0
42107 1 0
43108 1 0
6 73 1 0
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60127 1 0
56119 1 1
53118 1 0
51114 1 1
48113 1 0
46109 1 6
3 68 1 6
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57120 1 6
58121 1 0
58122 1 0
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52115 1 0
52116 1 0
52117 1 0
47110 1 0
47111 1 0
47112 1 0
16 81 1 1
17 82 1 0
17 83 1 0
17 84 1 0
M END
PDB for NP0032240 (cycloleonuripeptide E)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 5.892 -0.821 -0.799 0.00 0.00 C+0 HETATM 2 C UNK 0 5.040 -0.883 0.458 0.00 0.00 C+0 HETATM 3 C UNK 0 3.830 -1.835 0.370 0.00 0.00 C+0 HETATM 4 C UNK 0 3.204 -1.978 1.768 0.00 0.00 C+0 HETATM 5 C UNK 0 2.743 -1.458 -0.673 0.00 0.00 C+0 HETATM 6 N UNK 0 3.103 -1.924 -2.012 0.00 0.00 N+0 HETATM 7 C UNK 0 2.276 -2.402 -2.990 0.00 0.00 C+0 HETATM 8 O UNK 0 2.801 -3.056 -3.893 0.00 0.00 O+0 HETATM 9 C UNK 0 0.765 -2.061 -2.978 0.00 0.00 C+0 HETATM 10 C UNK 0 0.502 -1.005 -4.055 0.00 0.00 C+0 HETATM 11 C UNK 0 0.285 -1.824 -5.323 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.409 -3.079 -4.822 0.00 0.00 C+0 HETATM 13 N UNK 0 -0.072 -3.186 -3.408 0.00 0.00 N+0 HETATM 14 C UNK 0 -0.631 -4.199 -2.665 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.328 -5.071 -3.198 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.404 -4.245 -1.137 0.00 0.00 C+0 HETATM 17 C UNK 0 0.844 -5.052 -0.821 0.00 0.00 C+0 HETATM 18 N UNK 0 -1.609 -4.864 -0.570 0.00 0.00 N+0 HETATM 19 C UNK 0 -2.158 -4.808 0.673 0.00 0.00 C+0 HETATM 20 O UNK 0 -3.272 -5.305 0.841 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.365 -4.174 1.835 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.659 -5.272 2.636 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.707 -5.691 3.662 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.415 -4.388 3.998 0.00 0.00 C+0 HETATM 25 N UNK 0 -2.254 -3.545 2.824 0.00 0.00 N+0 HETATM 26 C UNK 0 -2.892 -2.324 2.754 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.607 -1.923 3.676 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.634 -1.431 1.526 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.336 -0.604 1.625 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.743 -0.441 3.022 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.323 -1.176 0.789 0.00 0.00 O+0 HETATM 32 N UNK 0 -3.840 -0.668 1.137 0.00 0.00 N+0 HETATM 33 C UNK 0 -4.416 0.511 1.484 0.00 0.00 C+0 HETATM 34 O UNK 0 -5.475 0.780 0.906 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.798 1.505 2.489 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.292 1.316 3.934 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.777 1.473 4.154 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.624 0.359 4.072 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.999 0.501 4.264 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.540 1.755 4.542 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.707 2.868 4.631 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.331 2.728 4.439 0.00 0.00 C+0 HETATM 43 N UNK 0 -4.082 2.866 1.999 0.00 0.00 N+0 HETATM 44 C UNK 0 -3.289 3.788 1.389 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.796 4.849 1.016 0.00 0.00 O+0 HETATM 46 C UNK 0 -1.777 3.528 1.232 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.052 3.862 2.528 0.00 0.00 C+0 HETATM 48 N UNK 0 -1.262 4.353 0.137 0.00 0.00 N+0 HETATM 49 C UNK 0 -0.840 4.011 -1.112 0.00 0.00 C+0 HETATM 50 O UNK 0 -0.533 4.917 -1.889 0.00 0.00 O+0 HETATM 51 C UNK 0 -0.741 2.524 -1.521 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.128 1.943 -1.782 0.00 0.00 C+0 HETATM 53 N UNK 0 0.058 2.396 -2.744 0.00 0.00 N+0 HETATM 54 C UNK 0 1.408 2.337 -2.908 0.00 0.00 C+0 HETATM 55 O UNK 0 1.849 2.219 -4.056 0.00 0.00 O+0 HETATM 56 C UNK 0 2.344 2.264 -1.690 0.00 0.00 C+0 HETATM 57 C UNK 0 3.572 3.183 -1.882 0.00 0.00 C+0 HETATM 58 C UNK 0 3.144 4.650 -2.012 0.00 0.00 C+0 HETATM 59 C UNK 0 4.555 3.055 -0.714 0.00 0.00 C+0 HETATM 60 N UNK 0 2.736 0.849 -1.605 0.00 0.00 N+0 HETATM 61 C UNK 0 2.314 0.028 -0.595 0.00 0.00 C+0 HETATM 62 O UNK 0 1.669 0.449 0.367 0.00 0.00 O+0 HETATM 63 H UNK 0 5.360 -0.355 -1.631 0.00 0.00 H+0 HETATM 64 H UNK 0 6.215 -1.821 -1.105 0.00 0.00 H+0 HETATM 65 H UNK 0 6.790 -0.222 -0.611 0.00 0.00 H+0 HETATM 66 H UNK 0 4.713 0.127 0.731 0.00 0.00 H+0 HETATM 67 H UNK 0 5.689 -1.220 1.277 0.00 0.00 H+0 HETATM 68 H UNK 0 4.213 -2.832 0.108 0.00 0.00 H+0 HETATM 69 H UNK 0 2.357 -2.672 1.750 0.00 0.00 H+0 HETATM 70 H UNK 0 2.853 -1.018 2.157 0.00 0.00 H+0 HETATM 71 H UNK 0 3.938 -2.376 2.478 0.00 0.00 H+0 HETATM 72 H UNK 0 1.846 -2.033 -0.418 0.00 0.00 H+0 HETATM 73 H UNK 0 4.070 -2.177 -2.188 0.00 0.00 H+0 HETATM 74 H UNK 0 0.444 -1.701 -2.002 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.413 -0.450 -3.819 0.00 0.00 H+0 HETATM 76 H UNK 0 1.322 -0.294 -4.176 0.00 0.00 H+0 HETATM 77 H UNK 0 1.247 -2.079 -5.780 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.306 -1.291 -6.073 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.498 -2.993 -4.910 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.086 -3.978 -5.357 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.330 -3.236 -0.736 0.00 0.00 H+0 HETATM 82 H UNK 0 1.049 -5.060 0.254 0.00 0.00 H+0 HETATM 83 H UNK 0 0.735 -6.093 -1.145 0.00 0.00 H+0 HETATM 84 H UNK 0 1.724 -4.643 -1.325 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.194 -5.357 -1.246 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.647 -3.449 1.460 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.322 -6.117 2.028 0.00 0.00 H+0 HETATM 88 H UNK 0 0.211 -4.851 3.155 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.270 -6.169 4.544 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.413 -6.398 3.212 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.936 -3.881 4.843 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.474 -4.530 4.231 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.523 -2.107 0.670 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.508 0.377 1.183 0.00 0.00 H+0 HETATM 95 H UNK 0 0.103 0.256 2.990 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.469 -0.055 3.741 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.338 -1.387 3.395 0.00 0.00 H+0 HETATM 98 H UNK 0 0.418 -0.529 0.823 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.464 -1.171 0.513 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.722 1.391 2.498 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.775 2.041 4.579 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.985 0.338 4.312 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.219 -0.628 3.854 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.648 -0.368 4.191 0.00 0.00 H+0 HETATM 105 H UNK 0 -9.611 1.863 4.687 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.129 3.845 4.847 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.697 3.609 4.514 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.071 3.107 1.959 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.613 2.483 0.982 0.00 0.00 H+0 HETATM 110 H UNK 0 0.025 3.690 2.425 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.417 3.253 3.360 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.196 4.914 2.802 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.392 5.356 0.241 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.248 1.965 -0.723 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.770 1.982 -0.899 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.055 0.896 -2.095 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.642 2.493 -2.579 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.426 2.537 -3.625 0.00 0.00 H+0 HETATM 119 H UNK 0 1.816 2.560 -0.780 0.00 0.00 H+0 HETATM 120 H UNK 0 4.104 2.902 -2.800 0.00 0.00 H+0 HETATM 121 H UNK 0 4.019 5.300 -2.125 0.00 0.00 H+0 HETATM 122 H UNK 0 2.508 4.806 -2.888 0.00 0.00 H+0 HETATM 123 H UNK 0 2.590 4.981 -1.126 0.00 0.00 H+0 HETATM 124 H UNK 0 5.388 3.757 -0.828 0.00 0.00 H+0 HETATM 125 H UNK 0 4.984 2.052 -0.669 0.00 0.00 H+0 HETATM 126 H UNK 0 4.066 3.263 0.244 0.00 0.00 H+0 HETATM 127 H UNK 0 3.212 0.446 -2.408 0.00 0.00 H+0 CONECT 1 2 63 64 65 CONECT 2 3 1 66 67 CONECT 3 5 2 4 68 CONECT 4 3 69 70 71 CONECT 5 6 61 3 72 CONECT 6 5 7 73 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 13 10 7 74 CONECT 10 9 11 75 76 CONECT 11 12 10 77 78 CONECT 12 11 13 79 80 CONECT 13 12 9 14 CONECT 14 16 15 13 CONECT 15 14 CONECT 16 18 14 17 81 CONECT 17 16 82 83 84 CONECT 18 19 16 85 CONECT 19 18 21 20 CONECT 20 19 CONECT 21 22 19 25 86 CONECT 22 21 23 87 88 CONECT 23 22 24 89 90 CONECT 24 23 25 91 92 CONECT 25 24 26 21 CONECT 26 27 25 28 CONECT 27 26 CONECT 28 32 29 26 93 CONECT 29 28 30 31 94 CONECT 30 29 95 96 97 CONECT 31 29 98 CONECT 32 28 33 99 CONECT 33 32 35 34 CONECT 34 33 CONECT 35 43 33 36 100 CONECT 36 35 37 101 102 CONECT 37 36 38 42 CONECT 38 37 39 103 CONECT 39 38 40 104 CONECT 40 39 41 105 CONECT 41 40 42 106 CONECT 42 41 37 107 CONECT 43 35 44 108 CONECT 44 46 45 43 CONECT 45 44 CONECT 46 48 44 47 109 CONECT 47 46 110 111 112 CONECT 48 49 46 113 CONECT 49 51 48 50 CONECT 50 49 CONECT 51 53 49 52 114 CONECT 52 51 115 116 117 CONECT 53 54 51 118 CONECT 54 56 53 55 CONECT 55 54 CONECT 56 60 54 57 119 CONECT 57 56 58 59 120 CONECT 58 57 121 122 123 CONECT 59 57 124 125 126 CONECT 60 61 56 127 CONECT 61 5 60 62 CONECT 62 61 CONECT 63 1 CONECT 64 1 CONECT 65 1 CONECT 66 2 CONECT 67 2 CONECT 68 3 CONECT 69 4 CONECT 70 4 CONECT 71 4 CONECT 72 5 CONECT 73 6 CONECT 74 9 CONECT 75 10 CONECT 76 10 CONECT 77 11 CONECT 78 11 CONECT 79 12 CONECT 80 12 CONECT 81 16 CONECT 82 17 CONECT 83 17 CONECT 84 17 CONECT 85 18 CONECT 86 21 CONECT 87 22 CONECT 88 22 CONECT 89 23 CONECT 90 23 CONECT 91 24 CONECT 92 24 CONECT 93 28 CONECT 94 29 CONECT 95 30 CONECT 96 30 CONECT 97 30 CONECT 98 31 CONECT 99 32 CONECT 100 35 CONECT 101 36 CONECT 102 36 CONECT 103 38 CONECT 104 39 CONECT 105 40 CONECT 106 41 CONECT 107 42 CONECT 108 43 CONECT 109 46 CONECT 110 47 CONECT 111 47 CONECT 112 47 CONECT 113 48 CONECT 114 51 CONECT 115 52 CONECT 116 52 CONECT 117 52 CONECT 118 53 CONECT 119 56 CONECT 120 57 CONECT 121 58 CONECT 122 58 CONECT 123 58 CONECT 124 59 CONECT 125 59 CONECT 126 59 CONECT 127 60 MASTER 0 0 0 0 0 0 0 0 127 0 260 0 END SMILES for NP0032240 (cycloleonuripeptide E)[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C1=O)C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0032240 (cycloleonuripeptide E)InChI=1S/C43H65N9O10/c1-9-23(4)33-41(60)48-32(22(2)3)40(59)45-24(5)35(54)44-25(6)36(55)47-29(21-28-15-11-10-12-16-28)37(56)50-34(27(8)53)43(62)52-20-14-17-30(52)38(57)46-26(7)42(61)51-19-13-18-31(51)39(58)49-33/h10-12,15-16,22-27,29-34,53H,9,13-14,17-21H2,1-8H3,(H,44,54)(H,45,59)(H,46,57)(H,47,55)(H,48,60)(H,49,58)(H,50,56)/t23-,24-,25+,26+,27-,29+,30+,31-,32+,33+,34+/m1/s1 3D Structure for NP0032240 (cycloleonuripeptide E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C43H65N9O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 868.0460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 867.48544 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6S,12S,15S,18S,21R,24S,27S,30R)-15-benzyl-27-[(2R)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-3,18,21-trimethyl-24-(propan-2-yl)-1,4,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0^{6,10}]tritriacontane-2,5,11,14,17,20,23,26,29-nonone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6S,12S,15S,18S,21R,24S,27S,30R)-15-benzyl-27-[(2R)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-24-isopropyl-3,18,21-trimethyl-1,4,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0^{6,10}]tritriacontane-2,5,11,14,17,20,23,26,29-nonone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C1=O)C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C43H65N9O10/c1-9-23(4)33-41(60)48-32(22(2)3)40(59)45-24(5)35(54)44-25(6)36(55)47-29(21-28-15-11-10-12-16-28)37(56)50-34(27(8)53)43(62)52-20-14-17-30(52)38(57)46-26(7)42(61)51-19-13-18-31(51)39(58)49-33/h10-12,15-16,22-27,29-34,53H,9,13-14,17-21H2,1-8H3,(H,44,54)(H,45,59)(H,46,57)(H,47,55)(H,48,60)(H,49,58)(H,50,56)/t23-,24-,25+,26+,27-,29+,30+,31-,32+,33+,34+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NPYYAXZHUVOXOW-JMDNXLIJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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