Showing NP-Card for GE-3B (NP0023522)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:35:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:41:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023522 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | GE-3B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | GE-3B is found in Streptomyces sp. It was first documented in 1997 (PMID: 9315078). Based on a literature review very few articles have been published on GE-3B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023522 (GE-3B)
Mrv1652307042108193D
154156 0 0 0 0 999 V2000
12.4254 -1.7146 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9504 -0.3110 1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6603 0.6174 0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9562 0.1115 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2991 2.0064 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1195 2.7597 0.0899 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0546 2.6047 1.2293 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1168 4.1343 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9302 2.0507 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8621 1.5110 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6258 1.3822 2.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7851 0.9983 0.0190 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6263 1.7285 0.2514 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5307 0.9863 -0.1513 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1771 0.1526 0.9227 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3658 1.9270 -0.4798 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9155 2.7366 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8446 2.8000 -1.4864 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2670 1.0922 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9420 1.1871 -2.2584 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5930 0.1931 -0.1612 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5197 -0.6063 -0.7679 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2373 -0.0663 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2787 0.2341 1.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0148 -3.1185 0.2950 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8745 -3.4928 -1.1288 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0718 -3.5885 -1.9946 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1426 -4.5250 -1.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6304 -2.3183 -2.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8657 -2.0089 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0427 -1.9593 0.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5786 -0.9461 1.5756 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4112 -0.7565 2.2889 N 0 0 2 0 0 0 0 0 0 0 0 0
-6.5671 -0.9535 3.7156 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9284 -0.4172 4.1383 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3968 0.6583 3.1509 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6199 0.0558 1.7913 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5583 1.1423 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6280 1.1587 -0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5952 2.1061 0.8345 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5793 3.1909 -0.1356 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8282 3.1533 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6592 2.2464 -0.7040 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0514 4.0751 -1.9573 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6049 4.4800 0.6457 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6199 5.6804 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4728 4.5177 1.4674 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6939 -2.0622 -0.4038 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7252 -2.8887 -0.9440 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.3968 -2.4988 -2.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2696 -3.9988 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8582 0.0996 -1.3040 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8889 0.7029 -2.2286 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1441 1.0901 -1.4261 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2514 0.0772 -1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5743 -2.3845 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.9040 2.4765 2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5493 4.6720 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1795 4.4095 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.9159 2.1857 2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0436 0.4319 2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6017 -0.0940 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8634 0.1756 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8039 2.7838 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1744 2.2898 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2805 3.7779 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5969 3.2977 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 0.1200 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4751 -0.3882 -1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6609 0.4149 -3.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3859 2.1186 -2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7433 2.8574 -3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8223 2.7882 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3370 2.3093 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0051 0.1048 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5761 -0.4344 3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8704 -1.6799 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4430 -3.1407 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5508 -3.1442 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9992 -4.1129 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3087 -4.3798 2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0359 -5.0492 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4941 -4.0238 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0315 0.2129 2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8147 0.0485 5.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6281 1.4549 3.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3689 1.0314 3.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6295 -0.4020 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3480 2.0496 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6827 3.1433 -0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9614 4.4480 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5261 4.4328 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1611 6.5179 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6612 5.9502 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9910 5.5161 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6731 4.4105 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5478 -2.1103 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7232 -3.7456 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8260 -1.9656 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5023 -2.4867 -2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0812 -3.4758 -2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8797 -1.7068 -2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3593 -4.0437 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2667 -4.3039 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5267 -4.7178 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0023522 (GE-3B)
RDKit 3D
154156 0 0 0 0 0 0 0 0999 V2000
12.4254 -1.7146 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9504 -0.3110 1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6603 0.6174 0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9562 0.1115 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2991 2.0064 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1195 2.7597 0.0899 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0546 2.6047 1.2293 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1168 4.1343 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9302 2.0507 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8621 1.5110 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6258 1.3822 2.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7851 0.9983 0.0190 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6263 1.7285 0.2514 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5307 0.9863 -0.1513 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1771 0.1526 0.9227 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3658 1.9270 -0.4798 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9155 2.7366 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8446 2.8000 -1.4864 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2670 1.0922 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9420 1.1871 -2.2584 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5930 0.1931 -0.1612 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5197 -0.6063 -0.7679 C 0 0 2 0 0 0 0 0 0 0 0 0
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72154 1 0
M END
3D SDF for NP0023522 (GE-3B)
Mrv1652307042108193D
154156 0 0 0 0 999 V2000
12.4254 -1.7146 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9504 -0.3110 1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.2991 2.0064 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1195 2.7597 0.0899 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0546 2.6047 1.2293 C 0 0 1 0 0 0 0 0 0 0 0 0
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9.9302 2.0507 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8621 1.5110 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6258 1.3822 2.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7851 0.9983 0.0190 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6263 1.7285 0.2514 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5307 0.9863 -0.1513 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1771 0.1526 0.9227 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3658 1.9270 -0.4798 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9155 2.7366 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8446 2.8000 -1.4864 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.1441 1.0901 -1.4261 C 0 0 2 0 0 0 0 0 0 0 0 0
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11.5743 -2.3845 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
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19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
41 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 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
57 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
22 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
14 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 12 1 0 0 0 0
30 25 1 0 0 0 0
53 48 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 0 0 0 0
4 77 1 0 0 0 0
4 78 1 0 0 0 0
4 79 1 0 0 0 0
7 80 1 1 0 0 0
8 81 1 0 0 0 0
8 82 1 0 0 0 0
8 83 1 0 0 0 0
9 84 1 0 0 0 0
11 85 1 0 0 0 0
11 86 1 0 0 0 0
11 87 1 0 0 0 0
12 88 1 1 0 0 0
15 89 1 0 0 0 0
17 90 1 0 0 0 0
17 91 1 0 0 0 0
17 92 1 0 0 0 0
18 93 1 0 0 0 0
21 94 1 0 0 0 0
22 95 1 6 0 0 0
26 96 1 0 0 0 0
27 97 1 0 0 0 0
27 98 1 0 0 0 0
28 99 1 0 0 0 0
28100 1 0 0 0 0
29101 1 0 0 0 0
29102 1 0 0 0 0
30103 1 6 0 0 0
34104 1 0 0 0 0
35105 1 6 0 0 0
36106 1 0 0 0 0
36107 1 0 0 0 0
36108 1 0 0 0 0
40109 1 0 0 0 0
40110 1 0 0 0 0
40111 1 0 0 0 0
41112 1 1 0 0 0
42113 1 0 0 0 0
42114 1 0 0 0 0
43115 1 6 0 0 0
44116 1 0 0 0 0
44117 1 0 0 0 0
44118 1 0 0 0 0
45119 1 0 0 0 0
45120 1 0 0 0 0
45121 1 0 0 0 0
49122 1 0 0 0 0
50123 1 0 0 0 0
50124 1 0 0 0 0
51125 1 0 0 0 0
51126 1 0 0 0 0
52127 1 0 0 0 0
52128 1 0 0 0 0
53129 1 1 0 0 0
56130 1 0 0 0 0
57131 1 6 0 0 0
60132 1 0 0 0 0
61133 1 1 0 0 0
62134 1 0 0 0 0
62135 1 0 0 0 0
62136 1 0 0 0 0
63137 1 0 0 0 0
64138 1 1 0 0 0
65139 1 0 0 0 0
66140 1 1 0 0 0
67141 1 0 0 0 0
67142 1 0 0 0 0
67143 1 0 0 0 0
68144 1 0 0 0 0
68145 1 0 0 0 0
68146 1 0 0 0 0
69147 1 0 0 0 0
69148 1 0 0 0 0
70149 1 0 0 0 0
70150 1 0 0 0 0
71151 1 6 0 0 0
72152 1 0 0 0 0
72153 1 0 0 0 0
72154 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023522
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON(C(=O)[C@]1([H])N(N([H])C([H])([H])C([H])([H])C1([H])[H])C(=O)[C@@]([H])(N([H])C(=O)[C@@](O[H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C(=C(/[H])[C@@]([H])(C(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N1N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)O[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H82N8O15/c1-14-27(6)39(60)29(8)24-30(9)40-28(7)19-20-49(70,72-40)48(12,69)47(68)53-37(38(59)26(4)5)45(65)56-34(18-16-22-51-56)44(64)57(71)31(10)42(62)54(13)35(23-25(2)3)43(63)55-33(17-15-21-50-55)41(61)52-36(32(11)58)46(66)67/h14,24-26,28-29,31-38,40,50-51,58-59,69-71H,15-23H2,1-13H3,(H,52,61)(H,53,68)(H,66,67)/b27-14+,30-24+/t28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,40-,48-,49+/m0/s1
> <INCHI_KEY>
JZHHEDXKUYAXEI-XEOSYUJQSA-N
> <FORMULA>
C49H82N8O15
> <MOLECULAR_WEIGHT>
1023.236
> <EXACT_MASS>
1022.589963972
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
154
> <JCHEM_AVERAGE_POLARIZABILITY>
108.92464742427654
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S)-2-{[(3S)-2-[(2R)-2-[(2S)-2-{1-[(3R)-2-[(2S,3S)-2-[(2R)-2-[(2R,5S,6S)-6-[(2E,4S,6E)-4,6-dimethyl-5-oxoocta-2,6-dien-2-yl]-2-hydroxy-5-methyloxan-2-yl]-2-hydroxypropanamido]-3-hydroxy-4-methylpentanoyl]-1,2-diazinan-3-yl]-N-hydroxyformamido}-N-methylpropanamido]-4-methylpentanoyl]-1,2-diazinan-3-yl]formamido}-3-hydroxybutanoic acid
> <ALOGPS_LOGP>
1.80
> <JCHEM_LOGP>
-0.14050156071755304
> <ALOGPS_LOGS>
-4.13
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.674282521600844
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0238943352473426
> <JCHEM_PKA_STRONGEST_BASIC>
4.294361159722436
> <JCHEM_POLAR_SURFACE_AREA>
328.25000000000006
> <JCHEM_REFRACTIVITY>
283.81610000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.53e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-{[(3S)-2-[(2R)-2-[(2S)-2-{1-[(3R)-2-[(2S,3S)-2-[(2R)-2-[(2R,5S,6S)-6-[(2E,4S,6E)-4,6-dimethyl-5-oxoocta-2,6-dien-2-yl]-2-hydroxy-5-methyloxan-2-yl]-2-hydroxypropanamido]-3-hydroxy-4-methylpentanoyl]-1,2-diazinan-3-yl]-N-hydroxyformamido}-N-methylpropanamido]-4-methylpentanoyl]-1,2-diazinan-3-yl]formamido}-3-hydroxybutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023522 (GE-3B)
RDKit 3D
154156 0 0 0 0 0 0 0 0999 V2000
12.4254 -1.7146 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9504 -0.3110 1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6603 0.6174 0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9562 0.1115 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2991 2.0064 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1195 2.7597 0.0899 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0546 2.6047 1.2293 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1168 4.1343 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9302 2.0507 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8621 1.5110 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6258 1.3822 2.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7851 0.9983 0.0190 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6263 1.7285 0.2514 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5307 0.9863 -0.1513 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1771 0.1526 0.9227 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3658 1.9270 -0.4798 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9155 2.7366 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8446 2.8000 -1.4864 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2670 1.0922 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9420 1.1871 -2.2584 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5930 0.1931 -0.1612 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5197 -0.6063 -0.7679 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2373 -0.0663 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2787 0.2341 1.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9124 0.0862 -0.9831 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8475 -0.2753 -2.3588 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6182 0.7191 -3.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4572 2.0478 -2.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2841 2.0688 -1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1874 0.6253 -0.5811 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5340 0.4819 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3621 1.4604 1.6408 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0711 -0.7063 1.3686 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3681 -0.7062 2.7104 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3010 -1.9397 0.6251 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6044 -3.1278 1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7441 -2.1416 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2693 -1.2440 -0.4324 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6440 -3.0833 0.8437 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3430 -4.0995 1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0148 -3.1185 0.2950 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8745 -3.4928 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0718 -3.5885 -1.9946 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1426 -4.5250 -1.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6304 -2.3183 -2.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8657 -2.0089 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0427 -1.9593 0.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5786 -0.9461 1.5756 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4112 -0.7565 2.2889 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5671 -0.9535 3.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9284 -0.4172 4.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3968 0.6583 3.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6199 0.0558 1.7913 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5583 1.1423 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6280 1.1587 -0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5952 2.1061 0.8345 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5793 3.1909 -0.1356 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8282 3.1533 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6592 2.2464 -0.7040 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0514 4.0751 -1.9573 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6049 4.4800 0.6457 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6199 5.6804 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4728 4.5177 1.4674 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6939 -2.0622 -0.4038 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7252 -2.8887 -0.9440 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0465 -2.5848 -0.7324 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3968 -2.4988 -2.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2696 -3.9988 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8582 0.0996 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8889 0.7029 -2.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1441 1.0901 -1.4261 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2514 0.0772 -1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5743 -2.3845 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8682 -1.9626 0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1909 -1.8593 2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0337 -0.0687 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5655 0.9882 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6482 -0.4447 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4729 -0.5527 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9040 2.4765 2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5493 4.6720 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1795 4.4095 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7423 4.3400 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0999 2.1481 -0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4976 1.3273 3.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9159 2.1857 2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0436 0.4319 2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6017 -0.0940 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8634 0.1756 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8039 2.7838 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1744 2.2898 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2805 3.7779 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5969 3.2977 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 0.1200 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4751 -0.3882 -1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2025 -1.2429 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1126 0.8407 -4.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6609 0.4149 -3.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3859 2.1186 -2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7433 2.8574 -3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8223 2.7882 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3370 2.3093 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0051 0.1048 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5761 -0.4344 3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8704 -1.6799 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4430 -3.1407 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5508 -3.1442 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9992 -4.1129 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3087 -4.3798 2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0359 -5.0492 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5888 -3.8221 2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4941 -4.0238 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1445 -2.8278 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3595 -4.5245 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6378 -4.1434 -2.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2399 -4.6177 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0654 -5.5424 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1293 -4.1128 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5295 -2.2963 -3.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0608 -1.4093 -2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0315 0.2129 2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5347 -2.0192 4.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6508 -1.2643 4.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8147 0.0485 5.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6281 1.4549 3.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3689 1.0314 3.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6295 -0.4020 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3480 2.0496 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6827 3.1433 -0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9614 4.4480 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5261 4.4328 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5478 -2.1103 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7232 -3.7456 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8260 -1.9656 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5023 -2.4867 -2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0812 -3.4758 -2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8797 -1.7068 -2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3593 -4.0437 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2667 -4.3039 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5267 -4.7178 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9407 -0.0383 -1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2059 -0.9127 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5189 1.5291 -2.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2027 -0.1114 -2.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4530 2.1031 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7281 -0.8438 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7040 -0.1883 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9758 0.4375 -2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
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7 8 1 0
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9 10 2 0
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50124 1 0
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53129 1 1
56130 1 0
57131 1 6
60132 1 0
61133 1 1
62134 1 0
62135 1 0
62136 1 0
63137 1 0
64138 1 1
65139 1 0
66140 1 1
67141 1 0
67142 1 0
67143 1 0
68144 1 0
68145 1 0
68146 1 0
69147 1 0
69148 1 0
70149 1 0
70150 1 0
71151 1 6
72152 1 0
72153 1 0
72154 1 0
M END
PDB for NP0023522 (GE-3B)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 12.425 -1.715 1.471 0.00 0.00 C+0 HETATM 2 C UNK 0 11.950 -0.311 1.423 0.00 0.00 C+0 HETATM 3 C UNK 0 12.660 0.617 0.821 0.00 0.00 C+0 HETATM 4 C UNK 0 13.956 0.112 0.213 0.00 0.00 C+0 HETATM 5 C UNK 0 12.299 2.006 0.700 0.00 0.00 C+0 HETATM 6 O UNK 0 13.120 2.760 0.090 0.00 0.00 O+0 HETATM 7 C UNK 0 11.055 2.605 1.229 0.00 0.00 C+0 HETATM 8 C UNK 0 11.117 4.134 0.935 0.00 0.00 C+0 HETATM 9 C UNK 0 9.930 2.051 0.422 0.00 0.00 C+0 HETATM 10 C UNK 0 8.862 1.511 0.927 0.00 0.00 C+0 HETATM 11 C UNK 0 8.626 1.382 2.372 0.00 0.00 C+0 HETATM 12 C UNK 0 7.785 0.998 0.019 0.00 0.00 C+0 HETATM 13 O UNK 0 6.626 1.728 0.251 0.00 0.00 O+0 HETATM 14 C UNK 0 5.531 0.986 -0.151 0.00 0.00 C+0 HETATM 15 O UNK 0 5.177 0.153 0.923 0.00 0.00 O+0 HETATM 16 C UNK 0 4.366 1.927 -0.480 0.00 0.00 C+0 HETATM 17 C UNK 0 3.916 2.737 0.677 0.00 0.00 C+0 HETATM 18 O UNK 0 4.845 2.800 -1.486 0.00 0.00 O+0 HETATM 19 C UNK 0 3.267 1.092 -1.030 0.00 0.00 C+0 HETATM 20 O UNK 0 2.942 1.187 -2.258 0.00 0.00 O+0 HETATM 21 N UNK 0 2.593 0.193 -0.161 0.00 0.00 N+0 HETATM 22 C UNK 0 1.520 -0.606 -0.768 0.00 0.00 C+0 HETATM 23 C UNK 0 0.237 -0.066 -0.187 0.00 0.00 C+0 HETATM 24 O UNK 0 0.279 0.234 1.032 0.00 0.00 O+0 HETATM 25 N UNK 0 -0.912 0.086 -0.983 0.00 0.00 N+0 HETATM 26 N UNK 0 -0.848 -0.275 -2.359 0.00 0.00 N+0 HETATM 27 C UNK 0 -1.618 0.719 -3.106 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.457 2.048 -2.390 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.284 2.069 -1.087 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.187 0.625 -0.581 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.534 0.482 0.824 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.362 1.460 1.641 0.00 0.00 O+0 HETATM 33 N UNK 0 -3.071 -0.706 1.369 0.00 0.00 N+0 HETATM 34 O UNK 0 -3.368 -0.706 2.710 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.301 -1.940 0.625 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.604 -3.128 1.138 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.744 -2.142 0.385 0.00 0.00 C+0 HETATM 38 O UNK 0 -5.269 -1.244 -0.432 0.00 0.00 O+0 HETATM 39 N UNK 0 -5.644 -3.083 0.844 0.00 0.00 N+0 HETATM 40 C UNK 0 -5.343 -4.099 1.821 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.015 -3.119 0.295 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.875 -3.493 -1.129 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.072 -3.588 -1.995 0.00 0.00 C+0 HETATM 44 C UNK 0 -9.143 -4.525 -1.559 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.630 -2.318 -2.536 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.866 -2.009 0.682 0.00 0.00 C+0 HETATM 47 O UNK 0 -9.043 -1.959 0.166 0.00 0.00 O+0 HETATM 48 N UNK 0 -7.579 -0.946 1.576 0.00 0.00 N+0 HETATM 49 N UNK 0 -6.411 -0.757 2.289 0.00 0.00 N+0 HETATM 50 C UNK 0 -6.567 -0.954 3.716 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.928 -0.417 4.138 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.397 0.658 3.151 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.620 0.056 1.791 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.558 1.142 0.782 0.00 0.00 C+0 HETATM 55 O UNK 0 -7.628 1.159 -0.042 0.00 0.00 O+0 HETATM 56 N UNK 0 -9.595 2.106 0.835 0.00 0.00 N+0 HETATM 57 C UNK 0 -9.579 3.191 -0.136 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.828 3.153 -0.961 0.00 0.00 C+0 HETATM 59 O UNK 0 -11.659 2.246 -0.704 0.00 0.00 O+0 HETATM 60 O UNK 0 -11.051 4.075 -1.957 0.00 0.00 O+0 HETATM 61 C UNK 0 -9.605 4.480 0.646 0.00 0.00 C+0 HETATM 62 C UNK 0 -9.620 5.680 -0.260 0.00 0.00 C+0 HETATM 63 O UNK 0 -8.473 4.518 1.467 0.00 0.00 O+0 HETATM 64 C UNK 0 1.694 -2.062 -0.404 0.00 0.00 C+0 HETATM 65 O UNK 0 0.725 -2.889 -0.944 0.00 0.00 O+0 HETATM 66 C UNK 0 3.046 -2.585 -0.732 0.00 0.00 C+0 HETATM 67 C UNK 0 3.397 -2.499 -2.185 0.00 0.00 C+0 HETATM 68 C UNK 0 3.270 -3.999 -0.259 0.00 0.00 C+0 HETATM 69 C UNK 0 5.858 0.100 -1.304 0.00 0.00 C+0 HETATM 70 C UNK 0 6.889 0.703 -2.229 0.00 0.00 C+0 HETATM 71 C UNK 0 8.144 1.090 -1.426 0.00 0.00 C+0 HETATM 72 C UNK 0 9.251 0.077 -1.704 0.00 0.00 C+0 HETATM 73 H UNK 0 11.574 -2.385 1.671 0.00 0.00 H+0 HETATM 74 H UNK 0 12.868 -1.963 0.471 0.00 0.00 H+0 HETATM 75 H UNK 0 13.191 -1.859 2.266 0.00 0.00 H+0 HETATM 76 H UNK 0 11.034 -0.069 1.885 0.00 0.00 H+0 HETATM 77 H UNK 0 14.566 0.988 -0.004 0.00 0.00 H+0 HETATM 78 H UNK 0 13.648 -0.445 -0.704 0.00 0.00 H+0 HETATM 79 H UNK 0 14.473 -0.553 0.931 0.00 0.00 H+0 HETATM 80 H UNK 0 10.904 2.477 2.280 0.00 0.00 H+0 HETATM 81 H UNK 0 10.549 4.672 1.732 0.00 0.00 H+0 HETATM 82 H UNK 0 12.180 4.410 1.048 0.00 0.00 H+0 HETATM 83 H UNK 0 10.742 4.340 -0.067 0.00 0.00 H+0 HETATM 84 H UNK 0 10.100 2.148 -0.673 0.00 0.00 H+0 HETATM 85 H UNK 0 9.498 1.327 3.015 0.00 0.00 H+0 HETATM 86 H UNK 0 7.916 2.186 2.730 0.00 0.00 H+0 HETATM 87 H UNK 0 8.044 0.432 2.602 0.00 0.00 H+0 HETATM 88 H UNK 0 7.602 -0.094 0.234 0.00 0.00 H+0 HETATM 89 H UNK 0 5.863 0.176 1.626 0.00 0.00 H+0 HETATM 90 H UNK 0 2.804 2.784 0.664 0.00 0.00 H+0 HETATM 91 H UNK 0 4.174 2.290 1.665 0.00 0.00 H+0 HETATM 92 H UNK 0 4.281 3.778 0.596 0.00 0.00 H+0 HETATM 93 H UNK 0 5.597 3.298 -1.094 0.00 0.00 H+0 HETATM 94 H UNK 0 2.860 0.120 0.841 0.00 0.00 H+0 HETATM 95 H UNK 0 1.475 -0.388 -1.824 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.202 -1.243 -2.492 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.113 0.841 -4.098 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.661 0.415 -3.159 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.386 2.119 -2.050 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.743 2.857 -3.071 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.822 2.788 -0.385 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.337 2.309 -1.305 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.005 0.105 -1.173 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.576 -0.434 3.198 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.870 -1.680 -0.430 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.443 -3.141 2.249 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.551 -3.144 0.660 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.999 -4.113 0.853 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.309 -4.380 2.382 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.036 -5.049 1.342 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.589 -3.822 2.570 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.494 -4.024 0.866 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.144 -2.828 -1.642 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.359 -4.524 -1.195 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.638 -4.143 -2.948 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.240 -4.618 -0.437 0.00 0.00 H+0 HETATM 117 H UNK 0 -9.065 -5.542 -2.018 0.00 0.00 H+0 HETATM 118 H UNK 0 -10.129 -4.113 -1.905 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.530 -2.296 -3.671 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.710 -2.163 -2.377 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.061 -1.409 -2.216 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.032 0.213 2.176 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.535 -2.019 4.016 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.775 -0.384 4.244 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.651 -1.264 4.103 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.815 0.049 5.121 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.628 1.455 3.156 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.369 1.031 3.532 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.630 -0.402 1.733 0.00 0.00 H+0 HETATM 130 H UNK 0 -10.348 2.050 1.540 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.683 3.143 -0.773 0.00 0.00 H+0 HETATM 132 H UNK 0 -11.961 4.448 -2.201 0.00 0.00 H+0 HETATM 133 H UNK 0 -10.526 4.433 1.288 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.161 6.518 0.318 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.661 5.950 -0.572 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.991 5.516 -1.152 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.673 4.410 0.872 0.00 0.00 H+0 HETATM 138 H UNK 0 1.548 -2.110 0.713 0.00 0.00 H+0 HETATM 139 H UNK 0 0.723 -3.746 -0.450 0.00 0.00 H+0 HETATM 140 H UNK 0 3.826 -1.966 -0.196 0.00 0.00 H+0 HETATM 141 H UNK 0 4.502 -2.487 -2.342 0.00 0.00 H+0 HETATM 142 H UNK 0 3.081 -3.476 -2.660 0.00 0.00 H+0 HETATM 143 H UNK 0 2.880 -1.707 -2.748 0.00 0.00 H+0 HETATM 144 H UNK 0 3.359 -4.044 0.843 0.00 0.00 H+0 HETATM 145 H UNK 0 4.267 -4.304 -0.700 0.00 0.00 H+0 HETATM 146 H UNK 0 2.527 -4.718 -0.675 0.00 0.00 H+0 HETATM 147 H UNK 0 4.941 -0.038 -1.912 0.00 0.00 H+0 HETATM 148 H UNK 0 6.206 -0.913 -1.030 0.00 0.00 H+0 HETATM 149 H UNK 0 6.519 1.529 -2.838 0.00 0.00 H+0 HETATM 150 H UNK 0 7.203 -0.111 -2.910 0.00 0.00 H+0 HETATM 151 H UNK 0 8.453 2.103 -1.751 0.00 0.00 H+0 HETATM 152 H UNK 0 8.728 -0.844 -2.103 0.00 0.00 H+0 HETATM 153 H UNK 0 9.704 -0.188 -0.734 0.00 0.00 H+0 HETATM 154 H UNK 0 9.976 0.438 -2.443 0.00 0.00 H+0 CONECT 1 2 73 74 75 CONECT 2 1 3 76 CONECT 3 2 4 5 CONECT 4 3 77 78 79 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 9 80 CONECT 8 7 81 82 83 CONECT 9 7 10 84 CONECT 10 9 11 12 CONECT 11 10 85 86 87 CONECT 12 10 13 71 88 CONECT 13 12 14 CONECT 14 13 15 16 69 CONECT 15 14 89 CONECT 16 14 17 18 19 CONECT 17 16 90 91 92 CONECT 18 16 93 CONECT 19 16 20 21 CONECT 20 19 CONECT 21 19 22 94 CONECT 22 21 23 64 95 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 30 CONECT 26 25 27 96 CONECT 27 26 28 97 98 CONECT 28 27 29 99 100 CONECT 29 28 30 101 102 CONECT 30 29 31 25 103 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 CONECT 34 33 104 CONECT 35 33 36 37 105 CONECT 36 35 106 107 108 CONECT 37 35 38 39 CONECT 38 37 CONECT 39 37 40 41 CONECT 40 39 109 110 111 CONECT 41 39 42 46 112 CONECT 42 41 43 113 114 CONECT 43 42 44 45 115 CONECT 44 43 116 117 118 CONECT 45 43 119 120 121 CONECT 46 41 47 48 CONECT 47 46 CONECT 48 46 49 53 CONECT 49 48 50 122 CONECT 50 49 51 123 124 CONECT 51 50 52 125 126 CONECT 52 51 53 127 128 CONECT 53 52 54 48 129 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 130 CONECT 57 56 58 61 131 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 132 CONECT 61 57 62 63 133 CONECT 62 61 134 135 136 CONECT 63 61 137 CONECT 64 22 65 66 138 CONECT 65 64 139 CONECT 66 64 67 68 140 CONECT 67 66 141 142 143 CONECT 68 66 144 145 146 CONECT 69 14 70 147 148 CONECT 70 69 71 149 150 CONECT 71 70 72 12 151 CONECT 72 71 152 153 154 CONECT 73 1 CONECT 74 1 CONECT 75 1 CONECT 76 2 CONECT 77 4 CONECT 78 4 CONECT 79 4 CONECT 80 7 CONECT 81 8 CONECT 82 8 CONECT 83 8 CONECT 84 9 CONECT 85 11 CONECT 86 11 CONECT 87 11 CONECT 88 12 CONECT 89 15 CONECT 90 17 CONECT 91 17 CONECT 92 17 CONECT 93 18 CONECT 94 21 CONECT 95 22 CONECT 96 26 CONECT 97 27 CONECT 98 27 CONECT 99 28 CONECT 100 28 CONECT 101 29 CONECT 102 29 CONECT 103 30 CONECT 104 34 CONECT 105 35 CONECT 106 36 CONECT 107 36 CONECT 108 36 CONECT 109 40 CONECT 110 40 CONECT 111 40 CONECT 112 41 CONECT 113 42 CONECT 114 42 CONECT 115 43 CONECT 116 44 CONECT 117 44 CONECT 118 44 CONECT 119 45 CONECT 120 45 CONECT 121 45 CONECT 122 49 CONECT 123 50 CONECT 124 50 CONECT 125 51 CONECT 126 51 CONECT 127 52 CONECT 128 52 CONECT 129 53 CONECT 130 56 CONECT 131 57 CONECT 132 60 CONECT 133 61 CONECT 134 62 CONECT 135 62 CONECT 136 62 CONECT 137 63 CONECT 138 64 CONECT 139 65 CONECT 140 66 CONECT 141 67 CONECT 142 67 CONECT 143 67 CONECT 144 68 CONECT 145 68 CONECT 146 68 CONECT 147 69 CONECT 148 69 CONECT 149 70 CONECT 150 70 CONECT 151 71 CONECT 152 72 CONECT 153 72 CONECT 154 72 MASTER 0 0 0 0 0 0 0 0 154 0 312 0 END SMILES for NP0023522 (GE-3B)[H]ON(C(=O)[C@]1([H])N(N([H])C([H])([H])C([H])([H])C1([H])[H])C(=O)[C@@]([H])(N([H])C(=O)[C@@](O[H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C(=C(/[H])[C@@]([H])(C(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N1N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)O[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0023522 (GE-3B)InChI=1S/C49H82N8O15/c1-14-27(6)39(60)29(8)24-30(9)40-28(7)19-20-49(70,72-40)48(12,69)47(68)53-37(38(59)26(4)5)45(65)56-34(18-16-22-51-56)44(64)57(71)31(10)42(62)54(13)35(23-25(2)3)43(63)55-33(17-15-21-50-55)41(61)52-36(32(11)58)46(66)67/h14,24-26,28-29,31-38,40,50-51,58-59,69-71H,15-23H2,1-13H3,(H,52,61)(H,53,68)(H,66,67)/b27-14+,30-24+/t28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,40-,48-,49+/m0/s1 3D Structure for NP0023522 (GE-3B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C49H82N8O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1023.2360 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1022.58996 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S)-2-{[(3S)-2-[(2R)-2-[(2S)-2-{1-[(3R)-2-[(2S,3S)-2-[(2R)-2-[(2R,5S,6S)-6-[(2E,4S,6E)-4,6-dimethyl-5-oxoocta-2,6-dien-2-yl]-2-hydroxy-5-methyloxan-2-yl]-2-hydroxypropanamido]-3-hydroxy-4-methylpentanoyl]-1,2-diazinan-3-yl]-N-hydroxyformamido}-N-methylpropanamido]-4-methylpentanoyl]-1,2-diazinan-3-yl]formamido}-3-hydroxybutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S)-2-{[(3S)-2-[(2R)-2-[(2S)-2-{1-[(3R)-2-[(2S,3S)-2-[(2R)-2-[(2R,5S,6S)-6-[(2E,4S,6E)-4,6-dimethyl-5-oxoocta-2,6-dien-2-yl]-2-hydroxy-5-methyloxan-2-yl]-2-hydroxypropanamido]-3-hydroxy-4-methylpentanoyl]-1,2-diazinan-3-yl]-N-hydroxyformamido}-N-methylpropanamido]-4-methylpentanoyl]-1,2-diazinan-3-yl]formamido}-3-hydroxybutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C\C=C(/C)C(=O)[C@@H](C)\C=C(/C)[C@H]1O[C@](O)(CC[C@@H]1C)C(C)(O)C(=O)N[C@@H]([C@@H](O)C(C)C)C(=O)N1NCCC[C@@H]1C(=O)N(O)[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N1NCCC[C@H]1C(=O)N[C@H]([C@H](C)O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H82N8O15/c1-14-27(6)39(60)29(8)24-30(9)40-28(7)19-20-49(70,72-40)48(12,69)47(68)53-37(38(59)26(4)5)45(65)56-34(18-16-22-51-56)44(64)57(71)31(10)42(62)54(13)35(23-25(2)3)43(63)55-33(17-15-21-50-55)41(61)52-36(32(11)58)46(66)67/h14,24-26,28-29,31-38,40,50-51,58-59,69-71H,15-23H2,1-13H3,(H,52,61)(H,53,68)(H,66,67)/b27-14+,30-24+/t28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,40-,48?,49+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JZHHEDXKUYAXEI-XEOSYUJQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA005158 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436860 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584533 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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