Showing NP-Card for Bu-2470 B2 (NP0021976)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:12:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:37:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021976 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bu-2470 B2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bu-2470 B2 is found in Bacillus. Based on a literature review very few articles have been published on Bu-2470 B2. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021976 (Bu-2470 B2)
Mrv1652307042108033D
163164 0 0 0 0 999 V2000
12.3758 0.9728 3.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2827 -0.3763 3.2507 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3640 -0.3317 2.0117 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9255 0.6417 1.0462 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1914 0.9177 -0.2028 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9380 -0.1742 -1.1432 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0653 -1.3008 -0.7404 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6394 -0.8850 -0.3930 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9677 -2.0605 0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9735 -0.5357 -1.7146 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5314 -0.1291 -1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3714 0.4138 -0.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5967 -0.4144 -2.4013 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2184 -0.1911 -2.4654 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3678 -1.3058 -2.9087 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7675 -1.7421 -4.3175 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9040 -2.8210 -4.7733 N 0 0 1 0 0 0 0 0 0 0 0 0
3.6470 0.5550 -1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2190 1.6116 -0.9703 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5396 0.0580 -0.6120 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7474 0.5361 0.4627 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4737 1.4853 1.4296 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5904 2.6992 1.6979 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7211 3.0390 0.6092 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6590 3.2255 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4300 4.3981 1.1143 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6799 4.9151 2.2928 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2603 6.1123 2.9837 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3741 7.3082 2.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4968 5.8699 3.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9806 4.3781 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.6058 2.3488 1.6733 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.2275 1.1399 -0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9069 -0.0623 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1717 0.0122 1.6335 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2672 -1.4650 0.2095 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6990 -1.6799 -0.1133 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0680 -3.0907 -0.4116 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5829 -3.0994 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0254 -4.0325 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7954 -2.3891 1.1994 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5661 -3.0805 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1762 -3.4307 2.4343 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6602 -3.4599 0.1562 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1869 -4.1279 -1.0624 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8029 -5.4501 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1496 -6.0602 -2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6840 -7.3177 -2.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8879 -7.9885 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5418 -7.3765 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0075 -6.1181 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7613 -2.3708 -0.2663 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4081 -2.4427 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1052 -2.1121 -1.7865 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7443 -2.8233 0.2434 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6825 -4.1971 0.8895 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5704 -5.3208 -0.0923 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5095 -6.5696 0.6683 N 0 0 1 0 0 0 0 0 0 0 0 0
1.1346 -1.8716 1.2396 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0538 -0.4753 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2263 0.0419 2.1356 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3991 1.4554 3.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7273 0.8005 4.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.1393 1.6203 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9870 0.3063 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2138 1.4364 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7011 1.7487 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.5424 -0.1234 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4311 -2.3387 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4978 0.3272 -2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9935 -1.3639 -2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0206 -0.9079 -3.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0696 0.6716 -3.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3468 -2.1774 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2953 -0.9515 -2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6938 -0.9161 -5.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7862 -2.1621 -4.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3989 -3.1858 -3.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 -2.4601 -5.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1985 -0.9007 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0200 1.2550 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6901 0.9429 2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4093 1.8116 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1148 2.5792 2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3045 3.5683 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2388 3.1614 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4655 5.1902 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3710 5.2232 2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6042 4.1266 3.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4682 6.4071 3.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2426 7.0656 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6072 4.8112 3.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3922 6.3500 3.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3091 7.7062 -3.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3921 5.0616 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0100 1.0505 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0742 2.6860 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4483 0.9473 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2967 1.3939 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4378 1.4652 2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6080 2.3425 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9404 -4.2811 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0021976 (Bu-2470 B2)
RDKit 3D
163164 0 0 0 0 0 0 0 0999 V2000
12.3758 0.9728 3.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2827 -0.3763 3.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3640 -0.3317 2.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9255 0.6417 1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1914 0.9177 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9380 -0.1742 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0653 -1.3008 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6394 -0.8850 -0.3930 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9677 -2.0605 0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9735 -0.5357 -1.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5314 -0.1291 -1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3714 0.4138 -0.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5967 -0.4144 -2.4013 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2184 -0.1911 -2.4654 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3678 -1.3058 -2.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7675 -1.7421 -4.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9040 -2.8210 -4.7733 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 0.5550 -1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4737 1.4853 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5904 2.6992 1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
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72163 1 0
M END
3D SDF for NP0021976 (Bu-2470 B2)
Mrv1652307042108033D
163164 0 0 0 0 999 V2000
12.3758 0.9728 3.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2827 -0.3763 3.2507 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.1890 -3.0935 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5536 -3.5860 1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7082 -4.8978 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0819 -4.4887 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4580 -2.5441 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9404 -4.2811 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2315 -4.2407 -1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2523 -1.4334 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6437 -2.9497 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7295 -4.3171 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0452 -4.2541 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2327 -5.2098 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5182 -5.4233 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1204 -6.4480 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2007 -7.3642 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5652 -2.2832 2.1525 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
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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
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
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13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
14 18 1 0 0 0 0
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20 21 1 0 0 0 0
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24 25 1 0 0 0 0
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28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
27 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
35 39 1 0 0 0 0
39 40 1 0 0 0 0
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42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
42 46 1 0 0 0 0
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47 48 2 0 0 0 0
47 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
51 53 1 0 0 0 0
49 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
57 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
68 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 21 1 0 0 0 0
64 59 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 0 0 0 0
2 79 1 0 0 0 0
3 80 1 0 0 0 0
3 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 0 0 0 0
6 87 1 0 0 0 0
7 88 1 0 0 0 0
7 89 1 0 0 0 0
8 90 1 1 0 0 0
9 91 1 0 0 0 0
10 92 1 0 0 0 0
10 93 1 0 0 0 0
13 94 1 0 0 0 0
14 95 1 6 0 0 0
15 96 1 0 0 0 0
15 97 1 0 0 0 0
16 98 1 0 0 0 0
16 99 1 0 0 0 0
17100 1 0 0 0 0
17101 1 0 0 0 0
20102 1 0 0 0 0
21103 1 6 0 0 0
22104 1 0 0 0 0
22105 1 0 0 0 0
23106 1 0 0 0 0
23107 1 0 0 0 0
24108 1 0 0 0 0
27109 1 6 0 0 0
28110 1 0 0 0 0
28111 1 0 0 0 0
29112 1 1 0 0 0
30113 1 0 0 0 0
30114 1 0 0 0 0
30115 1 0 0 0 0
31116 1 0 0 0 0
31117 1 0 0 0 0
31118 1 0 0 0 0
32119 1 0 0 0 0
35120 1 6 0 0 0
36121 1 0 0 0 0
36122 1 0 0 0 0
37123 1 0 0 0 0
37124 1 0 0 0 0
38125 1 0 0 0 0
38126 1 0 0 0 0
39127 1 0 0 0 0
42128 1 6 0 0 0
43129 1 0 0 0 0
43130 1 0 0 0 0
44131 1 0 0 0 0
44132 1 0 0 0 0
45133 1 0 0 0 0
45134 1 0 0 0 0
46135 1 0 0 0 0
49136 1 6 0 0 0
50137 1 0 0 0 0
50138 1 0 0 0 0
51139 1 6 0 0 0
52140 1 0 0 0 0
52141 1 0 0 0 0
52142 1 0 0 0 0
53143 1 0 0 0 0
53144 1 0 0 0 0
53145 1 0 0 0 0
54146 1 0 0 0 0
57147 1 1 0 0 0
58148 1 0 0 0 0
58149 1 0 0 0 0
60150 1 0 0 0 0
61151 1 0 0 0 0
62152 1 0 0 0 0
63153 1 0 0 0 0
64154 1 0 0 0 0
65155 1 0 0 0 0
68156 1 6 0 0 0
69157 1 0 0 0 0
69158 1 0 0 0 0
70159 1 0 0 0 0
70160 1 0 0 0 0
71161 1 0 0 0 0
71162 1 0 0 0 0
72163 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021976
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H89N13O10/c1-6-7-8-9-13-16-34(65)30-43(66)57-35(17-22-52)45(68)61-39-21-26-56-44(67)40(27-31(2)3)62-47(70)37(19-24-54)58-46(69)36(18-23-53)60-50(73)41(28-32(4)5)63-51(74)42(29-33-14-11-10-12-15-33)64-48(71)38(20-25-55)59-49(39)72/h10-12,14-15,31-32,34-42,65H,6-9,13,16-30,52-55H2,1-5H3,(H,56,67)(H,57,66)(H,58,69)(H,59,72)(H,60,73)(H,61,68)(H,62,70)(H,63,74)(H,64,71)/t34-,35-,36-,37-,38-,39+,40-,41-,42+/m0/s1
> <INCHI_KEY>
CSZHCBAEEWWDDZ-UHFFFAOYSA-N
> <FORMULA>
C51H89N13O10
> <MOLECULAR_WEIGHT>
1044.354
> <EXACT_MASS>
1043.685536118
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
163
> <JCHEM_AVERAGE_POLARIZABILITY>
116.35360984980684
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-N-[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18S,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]-3-hydroxydecanamide
> <ALOGPS_LOGP>
-0.32
> <JCHEM_LOGP>
-3.1962133819999954
> <ALOGPS_LOGS>
-4.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
4
> <JCHEM_PKA>
12.156247583953057
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.695161780749899
> <JCHEM_PKA_STRONGEST_BASIC>
10.137923009375752
> <JCHEM_POLAR_SURFACE_AREA>
386.20999999999987
> <JCHEM_REFRACTIVITY>
278.47160000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.59e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-N-[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18S,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]-3-hydroxydecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021976 (Bu-2470 B2)
RDKit 3D
163164 0 0 0 0 0 0 0 0999 V2000
12.3758 0.9728 3.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2827 -0.3763 3.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3640 -0.3317 2.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9255 0.6417 1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1914 0.9177 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9380 -0.1742 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0653 -1.3008 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6394 -0.8850 -0.3930 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9677 -2.0605 0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9735 -0.5357 -1.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5314 -0.1291 -1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3714 0.4138 -0.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5967 -0.4144 -2.4013 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2184 -0.1911 -2.4654 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3678 -1.3058 -2.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7675 -1.7421 -4.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9040 -2.8210 -4.7733 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 0.5550 -1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2190 1.6116 -0.9703 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5396 0.0580 -0.6120 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7474 0.5361 0.4627 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4737 1.4853 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5904 2.6992 1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7211 3.0390 0.6092 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6590 3.2255 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3966 2.3464 -0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4300 4.3981 1.1143 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6799 4.9151 2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2603 6.1123 2.9837 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3741 7.3082 2.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4968 5.8699 3.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7502 3.9564 1.5238 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9806 4.3781 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8876 4.7058 1.8337 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3563 4.4865 -0.4181 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1928 5.9839 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5570 6.1513 -2.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4829 7.4986 -2.7293 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7524 4.2162 -0.6199 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4158 3.0457 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0396 3.0486 -2.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4895 1.7490 -0.3205 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4207 1.8804 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8137 2.2429 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6058 2.3488 1.6733 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2275 1.1399 -0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9069 -0.0623 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1717 0.0122 1.6335 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2672 -1.4650 0.2095 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6990 -1.6799 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0680 -3.0907 -0.4116 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5829 -3.0994 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0254 -4.0325 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7954 -2.3891 1.1994 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5661 -3.0805 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1762 -3.4307 2.4343 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6602 -3.4599 0.1562 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1869 -4.1279 -1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8029 -5.4501 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1496 -6.0602 -2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6840 -7.3177 -2.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8879 -7.9885 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5418 -7.3765 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0075 -6.1181 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7613 -2.3708 -0.2663 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4081 -2.4427 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1052 -2.1121 -1.7865 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7443 -2.8233 0.2434 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6825 -4.1971 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5704 -5.3208 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5095 -6.5696 0.6683 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1346 -1.8716 1.2396 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0538 -0.4753 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2263 0.0419 2.1356 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3991 1.4554 3.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7273 0.8005 4.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1424 1.5961 3.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8678 -1.0896 3.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2661 -0.6837 2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3275 -0.1620 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4637 -1.3986 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1393 1.6203 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9870 0.3063 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2138 1.4364 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7011 1.7487 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4998 0.2743 -2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9411 -0.6121 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9042 -1.8899 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4647 -2.0166 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5424 -0.1234 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4311 -2.3387 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4978 0.3272 -2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9935 -1.3639 -2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0206 -0.9079 -3.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0696 0.6716 -3.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3468 -2.1774 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2953 -0.9515 -2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6938 -0.9161 -5.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7862 -2.1621 -4.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3989 -3.1858 -3.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 -2.4601 -5.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1985 -0.9007 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0200 1.2550 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6901 0.9429 2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4093 1.8116 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1148 2.5792 2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3045 3.5683 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2388 3.1614 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4655 5.1902 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3710 5.2232 2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6042 4.1266 3.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4682 6.4071 3.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2426 7.0656 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6766 8.0907 2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3970 7.7409 2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6072 4.8112 3.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3922 6.3500 3.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4028 6.4187 4.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7464 3.2145 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6510 3.9620 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2119 6.3854 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9423 6.5636 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5089 5.6362 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7764 5.5509 -2.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5409 8.1576 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3091 7.7062 -3.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3921 5.0616 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0100 1.0505 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0742 2.6860 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4483 0.9473 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2967 1.3939 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9051 3.1971 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4378 1.4652 2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6080 2.3425 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3971 1.7586 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7389 -1.6901 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3976 -1.2979 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8704 -1.1481 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5543 -3.5374 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8613 -2.2223 -1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8051 -4.0631 -1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1890 -3.0935 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5536 -3.5860 1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7082 -4.8978 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0819 -4.4887 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4580 -2.5441 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9404 -4.2811 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2315 -4.2407 -1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8022 -3.4752 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9851 -5.5207 -3.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9376 -7.7530 -3.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3056 -8.9683 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6848 -7.8679 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7448 -5.6723 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2523 -1.4334 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6437 -2.9497 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7295 -4.3171 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0452 -4.2541 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2327 -5.2098 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5182 -5.4233 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1204 -6.4480 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2007 -7.3642 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5652 -2.2832 2.1525 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
8 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
14 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 1 0
28 29 1 0
29 30 1 0
29 31 1 0
27 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
35 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
42 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
51 53 1 0
49 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
60 61 1 0
61 62 2 0
62 63 1 0
63 64 2 0
57 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
68 72 1 0
72 73 1 0
73 74 2 0
73 21 1 0
64 59 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 0
2 79 1 0
3 80 1 0
3 81 1 0
4 82 1 0
4 83 1 0
5 84 1 0
5 85 1 0
6 86 1 0
6 87 1 0
7 88 1 0
7 89 1 0
8 90 1 1
9 91 1 0
10 92 1 0
10 93 1 0
13 94 1 0
14 95 1 6
15 96 1 0
15 97 1 0
16 98 1 0
16 99 1 0
17100 1 0
17101 1 0
20102 1 0
21103 1 6
22104 1 0
22105 1 0
23106 1 0
23107 1 0
24108 1 0
27109 1 6
28110 1 0
28111 1 0
29112 1 1
30113 1 0
30114 1 0
30115 1 0
31116 1 0
31117 1 0
31118 1 0
32119 1 0
35120 1 6
36121 1 0
36122 1 0
37123 1 0
37124 1 0
38125 1 0
38126 1 0
39127 1 0
42128 1 6
43129 1 0
43130 1 0
44131 1 0
44132 1 0
45133 1 0
45134 1 0
46135 1 0
49136 1 6
50137 1 0
50138 1 0
51139 1 6
52140 1 0
52141 1 0
52142 1 0
53143 1 0
53144 1 0
53145 1 0
54146 1 0
57147 1 1
58148 1 0
58149 1 0
60150 1 0
61151 1 0
62152 1 0
63153 1 0
64154 1 0
65155 1 0
68156 1 6
69157 1 0
69158 1 0
70159 1 0
70160 1 0
71161 1 0
71162 1 0
72163 1 0
M END
PDB for NP0021976 (Bu-2470 B2)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 12.376 0.973 3.908 0.00 0.00 C+0 HETATM 2 C UNK 0 12.283 -0.376 3.251 0.00 0.00 C+0 HETATM 3 C UNK 0 11.364 -0.332 2.012 0.00 0.00 C+0 HETATM 4 C UNK 0 11.925 0.642 1.046 0.00 0.00 C+0 HETATM 5 C UNK 0 11.191 0.918 -0.203 0.00 0.00 C+0 HETATM 6 C UNK 0 10.938 -0.174 -1.143 0.00 0.00 C+0 HETATM 7 C UNK 0 10.065 -1.301 -0.740 0.00 0.00 C+0 HETATM 8 C UNK 0 8.639 -0.885 -0.393 0.00 0.00 C+0 HETATM 9 O UNK 0 7.968 -2.061 0.042 0.00 0.00 O+0 HETATM 10 C UNK 0 7.973 -0.536 -1.715 0.00 0.00 C+0 HETATM 11 C UNK 0 6.531 -0.129 -1.424 0.00 0.00 C+0 HETATM 12 O UNK 0 6.371 0.414 -0.318 0.00 0.00 O+0 HETATM 13 N UNK 0 5.597 -0.414 -2.401 0.00 0.00 N+0 HETATM 14 C UNK 0 4.218 -0.191 -2.465 0.00 0.00 C+0 HETATM 15 C UNK 0 3.368 -1.306 -2.909 0.00 0.00 C+0 HETATM 16 C UNK 0 3.768 -1.742 -4.317 0.00 0.00 C+0 HETATM 17 N UNK 0 2.904 -2.821 -4.773 0.00 0.00 N+0 HETATM 18 C UNK 0 3.647 0.555 -1.283 0.00 0.00 C+0 HETATM 19 O UNK 0 4.219 1.612 -0.970 0.00 0.00 O+0 HETATM 20 N UNK 0 2.540 0.058 -0.612 0.00 0.00 N+0 HETATM 21 C UNK 0 1.747 0.536 0.463 0.00 0.00 C+0 HETATM 22 C UNK 0 2.474 1.485 1.430 0.00 0.00 C+0 HETATM 23 C UNK 0 1.590 2.699 1.698 0.00 0.00 C+0 HETATM 24 N UNK 0 0.721 3.039 0.609 0.00 0.00 N+0 HETATM 25 C UNK 0 -0.659 3.225 0.551 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.397 2.346 -0.030 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.430 4.398 1.114 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.680 4.915 2.293 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.260 6.112 2.984 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.374 7.308 2.064 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.497 5.870 3.777 0.00 0.00 C+0 HETATM 32 N UNK 0 -2.750 3.956 1.524 0.00 0.00 N+0 HETATM 33 C UNK 0 -3.981 4.378 1.029 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.888 4.706 1.834 0.00 0.00 O+0 HETATM 35 C UNK 0 -4.356 4.487 -0.418 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.193 5.984 -0.793 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.557 6.151 -2.261 0.00 0.00 C+0 HETATM 38 N UNK 0 -4.483 7.499 -2.729 0.00 0.00 N+0 HETATM 39 N UNK 0 -5.752 4.216 -0.620 0.00 0.00 N+0 HETATM 40 C UNK 0 -6.416 3.046 -1.046 0.00 0.00 C+0 HETATM 41 O UNK 0 -7.040 3.049 -2.172 0.00 0.00 O+0 HETATM 42 C UNK 0 -6.489 1.749 -0.321 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.421 1.880 0.863 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.814 2.243 0.460 0.00 0.00 C+0 HETATM 45 N UNK 0 -9.606 2.349 1.673 0.00 0.00 N+0 HETATM 46 N UNK 0 -5.228 1.140 -0.029 0.00 0.00 N+0 HETATM 47 C UNK 0 -4.907 -0.062 0.573 0.00 0.00 C+0 HETATM 48 O UNK 0 -4.172 0.012 1.634 0.00 0.00 O+0 HETATM 49 C UNK 0 -5.267 -1.465 0.210 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.699 -1.680 -0.113 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.068 -3.091 -0.412 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.583 -3.099 -0.780 0.00 0.00 C+0 HETATM 53 C UNK 0 -7.025 -4.032 0.773 0.00 0.00 C+0 HETATM 54 N UNK 0 -4.795 -2.389 1.199 0.00 0.00 N+0 HETATM 55 C UNK 0 -3.566 -3.080 1.238 0.00 0.00 C+0 HETATM 56 O UNK 0 -3.176 -3.431 2.434 0.00 0.00 O+0 HETATM 57 C UNK 0 -2.660 -3.460 0.156 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.187 -4.128 -1.062 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.803 -5.450 -0.940 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.150 -6.060 -2.162 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.684 -7.318 -2.124 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.888 -7.989 -0.949 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.542 -7.377 0.253 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.008 -6.118 0.212 0.00 0.00 C+0 HETATM 65 N UNK 0 -1.761 -2.371 -0.266 0.00 0.00 N+0 HETATM 66 C UNK 0 -0.408 -2.443 -0.566 0.00 0.00 C+0 HETATM 67 O UNK 0 -0.105 -2.112 -1.787 0.00 0.00 O+0 HETATM 68 C UNK 0 0.744 -2.823 0.243 0.00 0.00 C+0 HETATM 69 C UNK 0 0.683 -4.197 0.890 0.00 0.00 C+0 HETATM 70 C UNK 0 0.570 -5.321 -0.092 0.00 0.00 C+0 HETATM 71 N UNK 0 0.509 -6.570 0.668 0.00 0.00 N+0 HETATM 72 N UNK 0 1.135 -1.872 1.240 0.00 0.00 N+0 HETATM 73 C UNK 0 1.054 -0.475 1.259 0.00 0.00 C+0 HETATM 74 O UNK 0 0.226 0.042 2.136 0.00 0.00 O+0 HETATM 75 H UNK 0 11.399 1.455 3.974 0.00 0.00 H+0 HETATM 76 H UNK 0 12.727 0.801 4.971 0.00 0.00 H+0 HETATM 77 H UNK 0 13.142 1.596 3.377 0.00 0.00 H+0 HETATM 78 H UNK 0 11.868 -1.090 3.981 0.00 0.00 H+0 HETATM 79 H UNK 0 13.266 -0.684 2.870 0.00 0.00 H+0 HETATM 80 H UNK 0 10.328 -0.162 2.262 0.00 0.00 H+0 HETATM 81 H UNK 0 11.464 -1.399 1.646 0.00 0.00 H+0 HETATM 82 H UNK 0 12.139 1.620 1.590 0.00 0.00 H+0 HETATM 83 H UNK 0 12.987 0.306 0.785 0.00 0.00 H+0 HETATM 84 H UNK 0 10.214 1.436 0.076 0.00 0.00 H+0 HETATM 85 H UNK 0 11.701 1.749 -0.793 0.00 0.00 H+0 HETATM 86 H UNK 0 10.500 0.274 -2.085 0.00 0.00 H+0 HETATM 87 H UNK 0 11.941 -0.612 -1.432 0.00 0.00 H+0 HETATM 88 H UNK 0 9.904 -1.890 -1.727 0.00 0.00 H+0 HETATM 89 H UNK 0 10.465 -2.017 -0.048 0.00 0.00 H+0 HETATM 90 H UNK 0 8.542 -0.123 0.329 0.00 0.00 H+0 HETATM 91 H UNK 0 8.431 -2.339 0.850 0.00 0.00 H+0 HETATM 92 H UNK 0 8.498 0.327 -2.135 0.00 0.00 H+0 HETATM 93 H UNK 0 7.994 -1.364 -2.436 0.00 0.00 H+0 HETATM 94 H UNK 0 6.021 -0.908 -3.308 0.00 0.00 H+0 HETATM 95 H UNK 0 4.070 0.672 -3.261 0.00 0.00 H+0 HETATM 96 H UNK 0 3.347 -2.177 -2.233 0.00 0.00 H+0 HETATM 97 H UNK 0 2.295 -0.952 -2.983 0.00 0.00 H+0 HETATM 98 H UNK 0 3.694 -0.916 -5.037 0.00 0.00 H+0 HETATM 99 H UNK 0 4.786 -2.162 -4.324 0.00 0.00 H+0 HETATM 100 H UNK 0 2.399 -3.186 -3.916 0.00 0.00 H+0 HETATM 101 H UNK 0 2.181 -2.460 -5.450 0.00 0.00 H+0 HETATM 102 H UNK 0 2.199 -0.901 -0.991 0.00 0.00 H+0 HETATM 103 H UNK 0 1.020 1.255 -0.024 0.00 0.00 H+0 HETATM 104 H UNK 0 2.690 0.943 2.388 0.00 0.00 H+0 HETATM 105 H UNK 0 3.409 1.812 1.039 0.00 0.00 H+0 HETATM 106 H UNK 0 1.115 2.579 2.678 0.00 0.00 H+0 HETATM 107 H UNK 0 2.305 3.568 1.837 0.00 0.00 H+0 HETATM 108 H UNK 0 1.239 3.161 -0.330 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.466 5.190 0.362 0.00 0.00 H+0 HETATM 110 H UNK 0 0.371 5.223 2.004 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.604 4.127 3.111 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.468 6.407 3.761 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.243 7.066 1.006 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.677 8.091 2.419 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.397 7.741 2.273 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.607 4.811 3.991 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.392 6.350 3.312 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.403 6.419 4.760 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.746 3.215 2.291 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.651 3.962 -1.042 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.212 6.385 -0.548 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.942 6.564 -0.214 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.509 5.636 -2.462 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.776 5.551 -2.814 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.541 8.158 -1.919 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.309 7.706 -3.343 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.392 5.062 -0.428 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.010 1.050 -1.045 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.074 2.686 1.558 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.448 0.947 1.448 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.297 1.394 -0.120 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.905 3.197 -0.060 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.438 1.465 2.198 0.00 0.00 H+0 HETATM 134 H UNK 0 -10.608 2.342 1.383 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.397 1.759 -0.342 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.739 -1.690 -0.798 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.398 -1.298 0.654 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.870 -1.148 -1.108 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.554 -3.537 -1.258 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.861 -2.222 -1.351 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.805 -4.063 -1.281 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.189 -3.094 0.168 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.554 -3.586 1.661 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.708 -4.898 0.496 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.082 -4.489 1.001 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.458 -2.544 2.022 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.940 -4.281 0.570 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.232 -4.241 -1.730 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.802 -3.475 -1.736 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.985 -5.521 -3.105 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.938 -7.753 -3.099 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.306 -8.968 -0.959 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.685 -7.868 1.208 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.745 -5.672 1.191 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.252 -1.433 -0.343 0.00 0.00 H+0 HETATM 156 H UNK 0 1.644 -2.950 -0.449 0.00 0.00 H+0 HETATM 157 H UNK 0 1.730 -4.317 1.332 0.00 0.00 H+0 HETATM 158 H UNK 0 0.045 -4.254 1.777 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.233 -5.210 -0.823 0.00 0.00 H+0 HETATM 160 H UNK 0 1.518 -5.423 -0.707 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.120 -6.448 1.495 0.00 0.00 H+0 HETATM 162 H UNK 0 0.201 -7.364 0.069 0.00 0.00 H+0 HETATM 163 H UNK 0 1.565 -2.283 2.152 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 78 79 CONECT 3 2 4 80 81 CONECT 4 3 5 82 83 CONECT 5 4 6 84 85 CONECT 6 5 7 86 87 CONECT 7 6 8 88 89 CONECT 8 7 9 10 90 CONECT 9 8 91 CONECT 10 8 11 92 93 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 94 CONECT 14 13 15 18 95 CONECT 15 14 16 96 97 CONECT 16 15 17 98 99 CONECT 17 16 100 101 CONECT 18 14 19 20 CONECT 19 18 CONECT 20 18 21 102 CONECT 21 20 22 73 103 CONECT 22 21 23 104 105 CONECT 23 22 24 106 107 CONECT 24 23 25 108 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 32 109 CONECT 28 27 29 110 111 CONECT 29 28 30 31 112 CONECT 30 29 113 114 115 CONECT 31 29 116 117 118 CONECT 32 27 33 119 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 39 120 CONECT 36 35 37 121 122 CONECT 37 36 38 123 124 CONECT 38 37 125 126 CONECT 39 35 40 127 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 46 128 CONECT 43 42 44 129 130 CONECT 44 43 45 131 132 CONECT 45 44 133 134 CONECT 46 42 47 135 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 54 136 CONECT 50 49 51 137 138 CONECT 51 50 52 53 139 CONECT 52 51 140 141 142 CONECT 53 51 143 144 145 CONECT 54 49 55 146 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 65 147 CONECT 58 57 59 148 149 CONECT 59 58 60 64 CONECT 60 59 61 150 CONECT 61 60 62 151 CONECT 62 61 63 152 CONECT 63 62 64 153 CONECT 64 63 59 154 CONECT 65 57 66 155 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 72 156 CONECT 69 68 70 157 158 CONECT 70 69 71 159 160 CONECT 71 70 161 162 CONECT 72 68 73 163 CONECT 73 72 74 21 CONECT 74 73 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 2 CONECT 80 3 CONECT 81 3 CONECT 82 4 CONECT 83 4 CONECT 84 5 CONECT 85 5 CONECT 86 6 CONECT 87 6 CONECT 88 7 CONECT 89 7 CONECT 90 8 CONECT 91 9 CONECT 92 10 CONECT 93 10 CONECT 94 13 CONECT 95 14 CONECT 96 15 CONECT 97 15 CONECT 98 16 CONECT 99 16 CONECT 100 17 CONECT 101 17 CONECT 102 20 CONECT 103 21 CONECT 104 22 CONECT 105 22 CONECT 106 23 CONECT 107 23 CONECT 108 24 CONECT 109 27 CONECT 110 28 CONECT 111 28 CONECT 112 29 CONECT 113 30 CONECT 114 30 CONECT 115 30 CONECT 116 31 CONECT 117 31 CONECT 118 31 CONECT 119 32 CONECT 120 35 CONECT 121 36 CONECT 122 36 CONECT 123 37 CONECT 124 37 CONECT 125 38 CONECT 126 38 CONECT 127 39 CONECT 128 42 CONECT 129 43 CONECT 130 43 CONECT 131 44 CONECT 132 44 CONECT 133 45 CONECT 134 45 CONECT 135 46 CONECT 136 49 CONECT 137 50 CONECT 138 50 CONECT 139 51 CONECT 140 52 CONECT 141 52 CONECT 142 52 CONECT 143 53 CONECT 144 53 CONECT 145 53 CONECT 146 54 CONECT 147 57 CONECT 148 58 CONECT 149 58 CONECT 150 60 CONECT 151 61 CONECT 152 62 CONECT 153 63 CONECT 154 64 CONECT 155 65 CONECT 156 68 CONECT 157 69 CONECT 158 69 CONECT 159 70 CONECT 160 70 CONECT 161 71 CONECT 162 71 CONECT 163 72 MASTER 0 0 0 0 0 0 0 0 163 0 328 0 END SMILES for NP0021976 (Bu-2470 B2)[H]O[C@]([H])(C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0021976 (Bu-2470 B2)InChI=1S/C51H89N13O10/c1-6-7-8-9-13-16-34(65)30-43(66)57-35(17-22-52)45(68)61-39-21-26-56-44(67)40(27-31(2)3)62-47(70)37(19-24-54)58-46(69)36(18-23-53)60-50(73)41(28-32(4)5)63-51(74)42(29-33-14-11-10-12-15-33)64-48(71)38(20-25-55)59-49(39)72/h10-12,14-15,31-32,34-42,65H,6-9,13,16-30,52-55H2,1-5H3,(H,56,67)(H,57,66)(H,58,69)(H,59,72)(H,60,73)(H,61,68)(H,62,70)(H,63,74)(H,64,71)/t34-,35-,36-,37-,38-,39+,40-,41-,42+/m0/s1 3D Structure for NP0021976 (Bu-2470 B2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H89N13O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1044.3540 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1043.68554 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S)-N-[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18S,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]-3-hydroxydecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S)-N-[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18S,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]-3-hydroxydecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCC(O)CC(=O)NC(CCN)C(=O)NC1CCNC(=O)C(CC(C)C)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCN)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H89N13O10/c1-6-7-8-9-13-16-34(65)30-43(66)57-35(17-22-52)45(68)61-39-21-26-56-44(67)40(27-31(2)3)62-47(70)37(19-24-54)58-46(69)36(18-23-53)60-50(73)41(28-32(4)5)63-51(74)42(29-33-14-11-10-12-15-33)64-48(71)38(20-25-55)59-49(39)72/h10-12,14-15,31-32,34-42,65H,6-9,13,16-30,52-55H2,1-5H3,(H,56,67)(H,57,66)(H,58,69)(H,59,72)(H,60,73)(H,61,68)(H,62,70)(H,63,74)(H,64,71) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CSZHCBAEEWWDDZ-UHFFFAOYSA-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 | NPA020954 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444913 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 13055195 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
