Showing NP-Card for Lysobacteramide B (NP0014433)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:35:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:17:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014433 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lysobacteramide B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lysobacteramide B is found in Lysobacter enzymogenes. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014433 (Lysobacteramide B)
Mrv1652307042107023D
79 83 0 0 0 0 999 V2000
-6.9705 -0.0141 1.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6434 0.1237 0.3831 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1687 0.1195 0.1403 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9111 0.2575 -1.3286 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5826 -0.4027 -1.6010 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5113 0.6743 -1.6129 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3716 -0.0399 -0.9295 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1369 -0.5803 0.2996 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1396 -1.5156 0.9107 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7752 -2.1831 1.9579 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0302 -0.7230 1.4625 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6074 0.2997 0.5755 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1180 1.4932 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5927 1.4063 2.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6053 0.4663 2.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3095 -0.4122 3.9592 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7988 0.3286 2.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5557 1.3041 1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7576 2.5335 1.3971 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4364 0.4248 0.7506 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8020 -0.2927 -0.3631 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8060 0.4601 -1.1870 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4284 1.2896 -2.2487 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5110 2.2202 -2.8563 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4649 1.9659 -3.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3786 2.8194 -4.7254 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4897 0.9217 -3.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7162 0.5283 -2.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3821 1.4444 -1.6825 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2980 0.8588 -0.4840 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8345 -0.5753 1.7174 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1501 -1.1352 1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6390 -0.9134 2.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3530 -2.0167 2.9593 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2790 -1.2803 -0.3928 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5471 -1.2436 0.4333 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4570 -2.3241 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0359 -0.2368 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3275 -0.8323 2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7253 0.9706 2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0398 1.0993 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1886 -0.6542 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7079 0.9151 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7187 -0.2063 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8623 1.3270 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 -0.9734 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8078 1.5601 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2094 0.9200 -2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1167 -0.9228 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 0.2309 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8524 -2.2768 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9191 -3.1415 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4071 -0.1834 2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7482 -1.4373 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4535 -0.1961 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1098 2.5055 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1720 2.1175 3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2392 -1.3914 3.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3066 0.9763 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6231 -0.7303 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2987 -1.2198 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1155 -0.3170 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3195 1.1610 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2628 1.8630 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8794 0.6814 -3.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6379 3.2471 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3427 0.3508 -4.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3454 -0.4782 -2.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2460 2.0284 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3080 2.2391 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8558 1.7592 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0817 -1.9708 2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8790 -0.3637 2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5325 -1.5191 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0306 -2.2967 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3823 -1.4027 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2201 -2.6240 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8215 -3.2197 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9400 -2.0518 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
20 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
8 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 3 1 0 0 0 0
35 5 1 0 0 0 0
30 7 1 0 0 0 0
30 12 1 0 0 0 0
33 17 1 0 0 0 0
1 38 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
2 41 1 0 0 0 0
2 42 1 0 0 0 0
3 43 1 1 0 0 0
4 44 1 0 0 0 0
4 45 1 0 0 0 0
5 46 1 6 0 0 0
6 47 1 0 0 0 0
6 48 1 0 0 0 0
7 49 1 6 0 0 0
8 50 1 1 0 0 0
9 51 1 6 0 0 0
10 52 1 0 0 0 0
11 53 1 0 0 0 0
11 54 1 0 0 0 0
12 55 1 6 0 0 0
13 56 1 0 0 0 0
14 57 1 0 0 0 0
16 58 1 0 0 0 0
20 59 1 6 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 1 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
35 75 1 6 0 0 0
36 76 1 1 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
M END
3D MOL for NP0014433 (Lysobacteramide B)
RDKit 3D
79 83 0 0 0 0 0 0 0 0999 V2000
-6.9705 -0.0141 1.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6434 0.1237 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1687 0.1195 0.1403 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9111 0.2575 -1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5826 -0.4027 -1.6010 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5113 0.6743 -1.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3716 -0.0399 -0.9295 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1369 -0.5803 0.2996 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1396 -1.5156 0.9107 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7752 -2.1831 1.9579 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0302 -0.7230 1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 0.2997 0.5755 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1180 1.4932 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5927 1.4063 2.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6053 0.4663 2.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3095 -0.4122 3.9592 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7988 0.3286 2.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5557 1.3041 1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7576 2.5335 1.3971 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4364 0.4248 0.7506 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8020 -0.2927 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 0.4601 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4284 1.2896 -2.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5110 2.2202 -2.8563 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4649 1.9659 -3.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3786 2.8194 -4.7254 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4897 0.9217 -3.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7162 0.5283 -2.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3821 1.4444 -1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2980 0.8588 -0.4840 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8345 -0.5753 1.7174 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1501 -1.1352 1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6390 -0.9134 2.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3530 -2.0167 2.9593 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2790 -1.2803 -0.3928 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5471 -1.2436 0.4333 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4570 -2.3241 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0359 -0.2368 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3275 -0.8323 2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7253 0.9706 2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0398 1.0993 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1886 -0.6542 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7079 0.9151 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7187 -0.2063 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8623 1.3270 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 -0.9734 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8078 1.5601 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2094 0.9200 -2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1167 -0.9228 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 0.2309 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8524 -2.2768 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9191 -3.1415 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4071 -0.1834 2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7482 -1.4373 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4535 -0.1961 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1098 2.5055 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1720 2.1175 3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2392 -1.3914 3.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3066 0.9763 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6231 -0.7303 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2987 -1.2198 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1155 -0.3170 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3195 1.1610 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2628 1.8630 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8794 0.6814 -3.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6379 3.2471 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3427 0.3508 -4.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3454 -0.4782 -2.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2460 2.0284 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3080 2.2391 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8558 1.7592 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0817 -1.9708 2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8790 -0.3637 2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5325 -1.5191 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0306 -2.2967 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3823 -1.4027 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2201 -2.6240 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8215 -3.2197 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9400 -2.0518 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
15 17 2 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
20 31 1 0
31 32 1 0
31 33 1 0
33 34 2 0
8 35 1 0
35 36 1 0
36 37 1 0
36 3 1 0
35 5 1 0
30 7 1 0
30 12 1 0
33 17 1 0
1 38 1 0
1 39 1 0
1 40 1 0
2 41 1 0
2 42 1 0
3 43 1 1
4 44 1 0
4 45 1 0
5 46 1 6
6 47 1 0
6 48 1 0
7 49 1 6
8 50 1 1
9 51 1 6
10 52 1 0
11 53 1 0
11 54 1 0
12 55 1 6
13 56 1 0
14 57 1 0
16 58 1 0
20 59 1 6
21 60 1 0
21 61 1 0
22 62 1 0
22 63 1 0
23 64 1 0
23 65 1 0
24 66 1 0
27 67 1 0
28 68 1 0
29 69 1 0
29 70 1 0
30 71 1 1
32 72 1 0
32 73 1 0
32 74 1 0
35 75 1 6
36 76 1 1
37 77 1 0
37 78 1 0
37 79 1 0
M END
3D SDF for NP0014433 (Lysobacteramide B)
Mrv1652307042107023D
79 83 0 0 0 0 999 V2000
-6.9705 -0.0141 1.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6434 0.1237 0.3831 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1687 0.1195 0.1403 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9111 0.2575 -1.3286 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5826 -0.4027 -1.6010 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5113 0.6743 -1.6129 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3716 -0.0399 -0.9295 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1369 -0.5803 0.2996 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1396 -1.5156 0.9107 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7752 -2.1831 1.9579 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0302 -0.7230 1.4625 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6074 0.2997 0.5755 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1180 1.4932 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5927 1.4063 2.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6053 0.4663 2.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3095 -0.4122 3.9592 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7988 0.3286 2.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5557 1.3041 1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7576 2.5335 1.3971 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4364 0.4248 0.7506 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8020 -0.2927 -0.3631 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8060 0.4601 -1.1870 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4284 1.2896 -2.2487 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5110 2.2202 -2.8563 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4649 1.9659 -3.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3786 2.8194 -4.7254 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4897 0.9217 -3.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7162 0.5283 -2.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3821 1.4444 -1.6825 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2980 0.8588 -0.4840 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8345 -0.5753 1.7174 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1501 -1.1352 1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6390 -0.9134 2.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3530 -2.0167 2.9593 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2790 -1.2803 -0.3928 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5471 -1.2436 0.4333 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4570 -2.3241 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0359 -0.2368 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3275 -0.8323 2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7253 0.9706 2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0398 1.0993 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1886 -0.6542 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7079 0.9151 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7187 -0.2063 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8623 1.3270 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 -0.9734 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8078 1.5601 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2094 0.9200 -2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1167 -0.9228 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 0.2309 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8524 -2.2768 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9191 -3.1415 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4071 -0.1834 2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7482 -1.4373 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4535 -0.1961 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1098 2.5055 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1720 2.1175 3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2392 -1.3914 3.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3066 0.9763 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6231 -0.7303 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2987 -1.2198 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1155 -0.3170 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3195 1.1610 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2628 1.8630 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8794 0.6814 -3.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6379 3.2471 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3427 0.3508 -4.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3454 -0.4782 -2.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2460 2.0284 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3080 2.2391 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8558 1.7592 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0817 -1.9708 2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8790 -0.3637 2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5325 -1.5191 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0306 -2.2967 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3823 -1.4027 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2201 -2.6240 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8215 -3.2197 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9400 -2.0518 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
20 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
8 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 3 1 0 0 0 0
35 5 1 0 0 0 0
30 7 1 0 0 0 0
30 12 1 0 0 0 0
33 17 1 0 0 0 0
1 38 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
2 41 1 0 0 0 0
2 42 1 0 0 0 0
3 43 1 1 0 0 0
4 44 1 0 0 0 0
4 45 1 0 0 0 0
5 46 1 6 0 0 0
6 47 1 0 0 0 0
6 48 1 0 0 0 0
7 49 1 6 0 0 0
8 50 1 1 0 0 0
9 51 1 6 0 0 0
10 52 1 0 0 0 0
11 53 1 0 0 0 0
11 54 1 0 0 0 0
12 55 1 6 0 0 0
13 56 1 0 0 0 0
14 57 1 0 0 0 0
16 58 1 0 0 0 0
20 59 1 6 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 1 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
35 75 1 6 0 0 0
36 76 1 1 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014433
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O/C1=C2\C(=O)N(C([H])([H])[H])[C@]([H])(C2=O)C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)\C([H])=C([H])/C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@]4([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]3([H])[C@]([H])(O[H])C([H])([H])[C@]2([H])/C([H])=C\1/[H]
> <INCHI_IDENTIFIER>
InChI=1S/C30H42N2O5/c1-4-17-13-19-14-21-20-7-5-9-25(35)31-12-6-8-22-29(36)28(30(37)32(22)3)23(33)11-10-18(20)15-24(34)27(21)26(19)16(17)2/h5,9-11,16-22,24,26-27,33-34H,4,6-8,12-15H2,1-3H3,(H,31,35)/b9-5-,11-10-,28-23-/t16-,17-,18+,19+,20-,21+,22+,24-,26+,27-/m1/s1
> <INCHI_KEY>
JHDJBJVGZNOICT-RZAAOFGNSA-N
> <FORMULA>
C30H42N2O5
> <MOLECULAR_WEIGHT>
510.675
> <EXACT_MASS>
510.30937246
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
79
> <JCHEM_AVERAGE_POLARIZABILITY>
57.231587695134635
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1Z,3Z,5R,7R,8S,9R,10R,11R,13S,15S,16R,18Z,25S)-11-ethyl-2,7-dihydroxy-10,26-dimethyl-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{8,15}.0^{9,13}]octacosa-1,3,18-triene-20,27,28-trione
> <ALOGPS_LOGP>
2.84
> <JCHEM_LOGP>
2.788524059666668
> <ALOGPS_LOGS>
-4.79
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.330857633898155
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.778597266689065
> <JCHEM_PKA_STRONGEST_BASIC>
0.011139190592515447
> <JCHEM_POLAR_SURFACE_AREA>
106.94
> <JCHEM_REFRACTIVITY>
145.20630000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.36e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1Z,3Z,5R,7R,8S,9R,10R,11R,13S,15S,16R,18Z,25S)-11-ethyl-2,7-dihydroxy-10,26-dimethyl-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{8,15}.0^{9,13}]octacosa-1,3,18-triene-20,27,28-trione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014433 (Lysobacteramide B)
RDKit 3D
79 83 0 0 0 0 0 0 0 0999 V2000
-6.9705 -0.0141 1.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6434 0.1237 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1687 0.1195 0.1403 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9111 0.2575 -1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5826 -0.4027 -1.6010 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5113 0.6743 -1.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3716 -0.0399 -0.9295 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1369 -0.5803 0.2996 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1396 -1.5156 0.9107 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7752 -2.1831 1.9579 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0302 -0.7230 1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 0.2997 0.5755 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1180 1.4932 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5927 1.4063 2.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6053 0.4663 2.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3095 -0.4122 3.9592 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7988 0.3286 2.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5557 1.3041 1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7576 2.5335 1.3971 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4364 0.4248 0.7506 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8020 -0.2927 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 0.4601 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4284 1.2896 -2.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5110 2.2202 -2.8563 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4649 1.9659 -3.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3786 2.8194 -4.7254 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4897 0.9217 -3.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7162 0.5283 -2.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3821 1.4444 -1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2980 0.8588 -0.4840 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8345 -0.5753 1.7174 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1501 -1.1352 1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6390 -0.9134 2.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3530 -2.0167 2.9593 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2790 -1.2803 -0.3928 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5471 -1.2436 0.4333 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4570 -2.3241 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0359 -0.2368 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3275 -0.8323 2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7253 0.9706 2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0398 1.0993 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1886 -0.6542 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7079 0.9151 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7187 -0.2063 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8623 1.3270 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 -0.9734 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8078 1.5601 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2094 0.9200 -2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1167 -0.9228 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 0.2309 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8524 -2.2768 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9191 -3.1415 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4071 -0.1834 2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7482 -1.4373 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4535 -0.1961 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1098 2.5055 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1720 2.1175 3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2392 -1.3914 3.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3066 0.9763 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6231 -0.7303 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2987 -1.2198 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1155 -0.3170 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3195 1.1610 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2628 1.8630 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8794 0.6814 -3.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6379 3.2471 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3427 0.3508 -4.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3454 -0.4782 -2.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2460 2.0284 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3080 2.2391 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8558 1.7592 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0817 -1.9708 2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8790 -0.3637 2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5325 -1.5191 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0306 -2.2967 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3823 -1.4027 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2201 -2.6240 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8215 -3.2197 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9400 -2.0518 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
15 17 2 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
20 31 1 0
31 32 1 0
31 33 1 0
33 34 2 0
8 35 1 0
35 36 1 0
36 37 1 0
36 3 1 0
35 5 1 0
30 7 1 0
30 12 1 0
33 17 1 0
1 38 1 0
1 39 1 0
1 40 1 0
2 41 1 0
2 42 1 0
3 43 1 1
4 44 1 0
4 45 1 0
5 46 1 6
6 47 1 0
6 48 1 0
7 49 1 6
8 50 1 1
9 51 1 6
10 52 1 0
11 53 1 0
11 54 1 0
12 55 1 6
13 56 1 0
14 57 1 0
16 58 1 0
20 59 1 6
21 60 1 0
21 61 1 0
22 62 1 0
22 63 1 0
23 64 1 0
23 65 1 0
24 66 1 0
27 67 1 0
28 68 1 0
29 69 1 0
29 70 1 0
30 71 1 1
32 72 1 0
32 73 1 0
32 74 1 0
35 75 1 6
36 76 1 1
37 77 1 0
37 78 1 0
37 79 1 0
M END
PDB for NP0014433 (Lysobacteramide B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -6.971 -0.014 1.865 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.643 0.124 0.383 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.169 0.120 0.140 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.911 0.258 -1.329 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.583 -0.403 -1.601 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.511 0.674 -1.613 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.372 -0.040 -0.930 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.137 -0.580 0.300 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.140 -1.516 0.911 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.775 -2.183 1.958 0.00 0.00 O+0 HETATM 11 C UNK 0 -0.030 -0.723 1.462 0.00 0.00 C+0 HETATM 12 C UNK 0 0.607 0.300 0.576 0.00 0.00 C+0 HETATM 13 C UNK 0 1.118 1.493 1.306 0.00 0.00 C+0 HETATM 14 C UNK 0 1.593 1.406 2.530 0.00 0.00 C+0 HETATM 15 C UNK 0 2.605 0.466 2.885 0.00 0.00 C+0 HETATM 16 O UNK 0 2.309 -0.412 3.959 0.00 0.00 O+0 HETATM 17 C UNK 0 3.799 0.329 2.326 0.00 0.00 C+0 HETATM 18 C UNK 0 4.556 1.304 1.593 0.00 0.00 C+0 HETATM 19 O UNK 0 4.758 2.534 1.397 0.00 0.00 O+0 HETATM 20 C UNK 0 5.436 0.425 0.751 0.00 0.00 C+0 HETATM 21 C UNK 0 4.802 -0.293 -0.363 0.00 0.00 C+0 HETATM 22 C UNK 0 3.806 0.460 -1.187 0.00 0.00 C+0 HETATM 23 C UNK 0 4.428 1.290 -2.249 0.00 0.00 C+0 HETATM 24 N UNK 0 3.511 2.220 -2.856 0.00 0.00 N+0 HETATM 25 C UNK 0 2.465 1.966 -3.748 0.00 0.00 C+0 HETATM 26 O UNK 0 2.379 2.819 -4.725 0.00 0.00 O+0 HETATM 27 C UNK 0 1.490 0.922 -3.746 0.00 0.00 C+0 HETATM 28 C UNK 0 0.716 0.528 -2.757 0.00 0.00 C+0 HETATM 29 C UNK 0 0.382 1.444 -1.683 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.298 0.859 -0.484 0.00 0.00 C+0 HETATM 31 N UNK 0 5.835 -0.575 1.717 0.00 0.00 N+0 HETATM 32 C UNK 0 7.150 -1.135 1.959 0.00 0.00 C+0 HETATM 33 C UNK 0 4.639 -0.913 2.406 0.00 0.00 C+0 HETATM 34 O UNK 0 4.353 -2.017 2.959 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.279 -1.280 -0.393 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.547 -1.244 0.433 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.457 -2.324 -0.103 0.00 0.00 C+0 HETATM 38 H UNK 0 -8.036 -0.237 1.957 0.00 0.00 H+0 HETATM 39 H UNK 0 -6.327 -0.832 2.259 0.00 0.00 H+0 HETATM 40 H UNK 0 -6.725 0.971 2.332 0.00 0.00 H+0 HETATM 41 H UNK 0 -7.040 1.099 0.057 0.00 0.00 H+0 HETATM 42 H UNK 0 -7.189 -0.654 -0.172 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.708 0.915 0.745 0.00 0.00 H+0 HETATM 44 H UNK 0 -5.719 -0.206 -1.898 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.862 1.327 -1.652 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.586 -0.973 -2.545 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.808 1.560 -1.041 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.209 0.920 -2.657 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.117 -0.923 -1.504 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.446 0.231 0.956 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.852 -2.277 0.160 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.919 -3.142 1.778 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.407 -0.183 2.358 0.00 0.00 H+0 HETATM 54 H UNK 0 0.748 -1.437 1.849 0.00 0.00 H+0 HETATM 55 H UNK 0 1.454 -0.196 0.094 0.00 0.00 H+0 HETATM 56 H UNK 0 1.110 2.506 0.851 0.00 0.00 H+0 HETATM 57 H UNK 0 1.172 2.118 3.311 0.00 0.00 H+0 HETATM 58 H UNK 0 2.239 -1.391 3.723 0.00 0.00 H+0 HETATM 59 H UNK 0 6.307 0.976 0.346 0.00 0.00 H+0 HETATM 60 H UNK 0 5.623 -0.730 -0.981 0.00 0.00 H+0 HETATM 61 H UNK 0 4.299 -1.220 0.063 0.00 0.00 H+0 HETATM 62 H UNK 0 3.115 -0.317 -1.589 0.00 0.00 H+0 HETATM 63 H UNK 0 3.320 1.161 -0.468 0.00 0.00 H+0 HETATM 64 H UNK 0 5.263 1.863 -1.803 0.00 0.00 H+0 HETATM 65 H UNK 0 4.879 0.681 -3.075 0.00 0.00 H+0 HETATM 66 H UNK 0 3.638 3.247 -2.596 0.00 0.00 H+0 HETATM 67 H UNK 0 1.343 0.351 -4.688 0.00 0.00 H+0 HETATM 68 H UNK 0 0.345 -0.478 -2.765 0.00 0.00 H+0 HETATM 69 H UNK 0 1.246 2.028 -1.295 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.308 2.239 -2.109 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.856 1.759 -0.033 0.00 0.00 H+0 HETATM 72 H UNK 0 7.082 -1.971 2.658 0.00 0.00 H+0 HETATM 73 H UNK 0 7.879 -0.364 2.283 0.00 0.00 H+0 HETATM 74 H UNK 0 7.532 -1.519 0.969 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.031 -2.297 -0.697 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.382 -1.403 1.500 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.220 -2.624 0.642 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.822 -3.220 -0.317 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.940 -2.052 -1.057 0.00 0.00 H+0 CONECT 1 2 38 39 40 CONECT 2 1 3 41 42 CONECT 3 2 4 36 43 CONECT 4 3 5 44 45 CONECT 5 4 6 35 46 CONECT 6 5 7 47 48 CONECT 7 6 8 30 49 CONECT 8 7 9 35 50 CONECT 9 8 10 11 51 CONECT 10 9 52 CONECT 11 9 12 53 54 CONECT 12 11 13 30 55 CONECT 13 12 14 56 CONECT 14 13 15 57 CONECT 15 14 16 17 CONECT 16 15 58 CONECT 17 15 18 33 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 31 59 CONECT 21 20 22 60 61 CONECT 22 21 23 62 63 CONECT 23 22 24 64 65 CONECT 24 23 25 66 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 67 CONECT 28 27 29 68 CONECT 29 28 30 69 70 CONECT 30 29 7 12 71 CONECT 31 20 32 33 CONECT 32 31 72 73 74 CONECT 33 31 34 17 CONECT 34 33 CONECT 35 8 36 5 75 CONECT 36 35 37 3 76 CONECT 37 36 77 78 79 CONECT 38 1 CONECT 39 1 CONECT 40 1 CONECT 41 2 CONECT 42 2 CONECT 43 3 CONECT 44 4 CONECT 45 4 CONECT 46 5 CONECT 47 6 CONECT 48 6 CONECT 49 7 CONECT 50 8 CONECT 51 9 CONECT 52 10 CONECT 53 11 CONECT 54 11 CONECT 55 12 CONECT 56 13 CONECT 57 14 CONECT 58 16 CONECT 59 20 CONECT 60 21 CONECT 61 21 CONECT 62 22 CONECT 63 22 CONECT 64 23 CONECT 65 23 CONECT 66 24 CONECT 67 27 CONECT 68 28 CONECT 69 29 CONECT 70 29 CONECT 71 30 CONECT 72 32 CONECT 73 32 CONECT 74 32 CONECT 75 35 CONECT 76 36 CONECT 77 37 CONECT 78 37 CONECT 79 37 MASTER 0 0 0 0 0 0 0 0 79 0 166 0 END SMILES for NP0014433 (Lysobacteramide B)[H]O/C1=C2\C(=O)N(C([H])([H])[H])[C@]([H])(C2=O)C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)\C([H])=C([H])/C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@]4([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]3([H])[C@]([H])(O[H])C([H])([H])[C@]2([H])/C([H])=C\1/[H] INCHI for NP0014433 (Lysobacteramide B)InChI=1S/C30H42N2O5/c1-4-17-13-19-14-21-20-7-5-9-25(35)31-12-6-8-22-29(36)28(30(37)32(22)3)23(33)11-10-18(20)15-24(34)27(21)26(19)16(17)2/h5,9-11,16-22,24,26-27,33-34H,4,6-8,12-15H2,1-3H3,(H,31,35)/b9-5-,11-10-,28-23-/t16-,17-,18+,19+,20-,21+,22+,24-,26+,27-/m1/s1 3D Structure for NP0014433 (Lysobacteramide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C30H42N2O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 510.6750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 510.30937 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1Z,3Z,5R,7R,8S,9R,10R,11R,13S,15S,16R,18Z,25S)-11-ethyl-2,7-dihydroxy-10,26-dimethyl-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{8,15}.0^{9,13}]octacosa-1,3,18-triene-20,27,28-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1Z,3Z,5R,7R,8S,9R,10R,11R,13S,15S,16R,18Z,25S)-11-ethyl-2,7-dihydroxy-10,26-dimethyl-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{8,15}.0^{9,13}]octacosa-1,3,18-triene-20,27,28-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H]1C[C@H]2C[C@@H]3[C@@H]([C@H]2[C@@H]1C)[C@H](O)C[C@@H]1\C=C/C(/O)=C2\C(=O)[C@H](CCCNC(=O)\C=C/C[C@@H]31)N(C)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C30H42N2O5/c1-4-17-13-19-14-21-20-7-5-9-25(35)31-12-6-8-22-29(36)28(30(37)32(22)3)23(33)11-10-18(20)15-24(34)27(21)26(19)16(17)2/h5,9-11,16-22,24,26-27,33-34H,4,6-8,12-15H2,1-3H3,(H,31,35)/b9-5-,11-10-,28-23-/t16-,17-,18+,19+,20-,21+,22+,24-,26+,27-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JHDJBJVGZNOICT-RZAAOFGNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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