Showing NP-Card for Orienticin D (NP0021136)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:25:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021136 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Orienticin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Orienticin D is found in Nocardia and Nocardia orientalis PA-42867. Based on a literature review very few articles have been published on (1R,2S,18S,19R,22R,25R,28R)-2-{[(2R,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-48-{[(2R,3S,4S,5S,6S)-3-{[(2S,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-chloro-19-{[(2S)-2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-18,20,23,26,32,35,37,42,44-nonahydroxy-22-[(C-hydroxycarbonimidoyl)methyl]-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,⁶.2¹⁴,¹⁷.1⁸,¹².1²⁹,³³.0¹⁰,²⁵.0³⁴,³⁹]Pentaconta-3,5,8,10,12(48),14,16,20,23,26,29(45),30,32,34(39),35,37,41,43,46,49-icosaene-40-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021136 (Orienticin D)
Mrv1652307042107573D
202212 0 0 0 0 999 V2000
12.4970 -3.8714 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0144 -3.8267 1.3480 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8827 -4.5486 2.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1384 -4.5412 0.4279 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0094 -4.2511 -0.9952 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5599 -2.8832 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.5482 -2.2075 -0.6344 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1164 -0.8792 -1.0151 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8799 -0.8461 -1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8351 0.3394 -2.4779 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8554 -1.7226 -2.1195 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5270 -1.9652 -1.5553 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4029 -3.4816 -1.3762 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4269 -3.9815 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2071 -3.7798 0.9579 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4606 -4.5603 -0.7907 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4735 -1.4274 -2.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3357 8.1158 -2.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9182 2.3884 0.9654 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2860 1.8873 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6775 0.7540 1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9789 0.2065 1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8653 0.7983 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5071 1.9309 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1824 2.4436 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1776 0.1498 0.0844 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2756 0.9551 -0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.2765 -4.4893 -1.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6753 -6.1870 -2.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
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62160 1 0 0 0 0
62161 1 0 0 0 0
65162 1 0 0 0 0
66163 1 0 0 0 0
70164 1 0 0 0 0
73165 1 0 0 0 0
75166 1 0 0 0 0
79167 1 1 0 0 0
81168 1 1 0 0 0
82169 1 0 0 0 0
82170 1 0 0 0 0
83171 1 0 0 0 0
84172 1 1 0 0 0
85173 1 0 0 0 0
86174 1 1 0 0 0
87175 1 0 0 0 0
88176 1 1 0 0 0
90177 1 1 0 0 0
91178 1 0 0 0 0
91179 1 0 0 0 0
93180 1 0 0 0 0
93181 1 0 0 0 0
93182 1 0 0 0 0
94183 1 0 0 0 0
94184 1 0 0 0 0
95185 1 6 0 0 0
96186 1 0 0 0 0
97187 1 1 0 0 0
98188 1 0 0 0 0
98189 1 0 0 0 0
98190 1 0 0 0 0
102191 1 0 0 0 0
103192 1 0 0 0 0
105193 1 0 0 0 0
106194 1 0 0 0 0
107195 1 1 0 0 0
108196 1 0 0 0 0
110197 1 0 0 0 0
110198 1 0 0 0 0
110199 1 0 0 0 0
111200 1 0 0 0 0
111201 1 0 0 0 0
111202 1 0 0 0 0
M END
3D MOL for NP0021136 (Orienticin D)
RDKit 3D
202212 0 0 0 0 0 0 0 0999 V2000
12.4970 -3.8714 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0144 -3.8267 1.3480 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8827 -4.5486 2.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1384 -4.5412 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0094 -4.2511 -0.9952 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5599 -2.8832 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0657 -2.2591 -2.3154 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.1164 -0.8792 -1.0151 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8799 -0.8461 -1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8351 0.3394 -2.4779 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8554 -1.7226 -2.1195 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5270 -1.9652 -1.5553 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4029 -3.4816 -1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4269 -3.9815 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2071 -3.7798 0.9579 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4606 -4.5603 -0.7907 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4735 -1.4274 -2.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0043 -0.5482 -3.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1290 -1.6094 -2.6428 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8906 -1.0652 -2.1412 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1230 -2.1771 -1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9402 -2.8793 -0.7443 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0703 -2.8674 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8547 -2.4005 1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2912 -4.0937 2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4037 0.1411 -0.5043 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6977 0.4711 -0.9430 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5939 -0.7441 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6370 -0.8783 -0.0166 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9433 -2.3503 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8731 -0.1841 -0.3599 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2018 -0.3258 1.3217 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3638 -0.2132 2.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5476 1.0343 1.1639 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3909 1.0970 2.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2549 1.3880 -0.1116 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2451 1.2342 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5206 1.7123 -2.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2831 2.3507 -2.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7678 2.5145 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4591 2.0807 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1897 2.1701 2.0687 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.7367 1.4178 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4419 3.1297 -0.6602 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 2.2011 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2914 1.0232 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8496 0.2239 -1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9342 0.6306 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8949 1.8092 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7385 2.6239 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7208 3.8180 0.7403 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2537 4.1856 1.9485 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1465 3.9204 3.0155 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7422 4.4347 4.2028 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7963 5.3534 4.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9884 4.6064 5.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6333 5.0037 4.3113 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5664 5.9426 5.3834 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1657 5.7530 3.1382 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4027 5.2919 2.6863 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1803 5.6124 1.9883 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6543 6.0171 0.7754 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0240 7.1198 0.2517 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6847 6.8910 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3143 8.2508 -1.4377 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3357 8.1158 -2.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9383 8.7140 -0.1984 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1899 9.1693 -1.7643 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5744 10.5064 -1.5127 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0074 8.8867 -0.9272 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0458 8.1801 -1.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8632 8.1543 0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9182 2.3884 0.9654 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2860 1.8873 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6775 0.7540 1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9789 0.2065 1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8653 0.7983 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5071 1.9309 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1824 2.4436 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1776 0.1498 0.0844 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2756 0.9551 -0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9318 -4.7908 -1.9221 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2765 -4.4893 -1.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6753 -6.1870 -2.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8872 -3.0726 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7853 -4.9049 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0616 -3.7365 2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6817 -2.7891 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8807 -4.4310 3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7070 -4.2972 3.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0033 -5.6410 2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0994 -4.6340 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4521 -5.6483 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0352 -4.8652 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1175 -2.7044 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9860 -0.5580 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0316 -2.3953 -2.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4088 -1.5299 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4280 -3.7741 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4976 -3.9819 -2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1541 -2.8107 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0883 -4.5378 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8996 -2.3676 -3.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3514 -0.9327 -3.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4506 -3.4665 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1972 -0.9046 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8635 -0.5962 -3.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7057 -1.5006 -2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2401 -6.3735 2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6203 0.9191 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.1205 -0.6769 -2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9696 -2.6434 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4490 0.7355 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8028 -0.0818 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6236 3.5405 2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7407 3.5447 4.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 6.1516 4.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4795 5.6950 5.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3903 4.5146 4.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3370 6.8415 3.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6596 5.8568 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7185 6.2605 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7821 7.3894 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0183 6.6387 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5701 6.2175 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9782 8.5824 -3.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2158 8.7503 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7245 7.0945 -2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9301 8.9750 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3547 9.4503 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0729 10.8888 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.1076 0.1559 2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0407 -0.7160 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0292 2.5992 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0793 3.3814 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6248 -0.3421 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2828 1.7836 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9441 -5.2455 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.0186 -6.6531 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5983 -6.8216 -2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1037 -6.2822 -3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 2 0
13 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
33 37 1 0
37 38 2 0
38 39 1 0
39 40 1 0
39 41 2 0
41 42 1 0
42 43 1 0
42 44 2 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
48 49 1 0
49 50 2 0
50 51 1 0
29 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 1 6
56 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
61 63 1 0
52 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
67 68 1 0
68 69 1 0
68 70 2 0
67 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
74 75 1 0
75 76 2 0
76 77 1 0
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78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
81 84 1 0
84 85 1 0
84 86 1 0
86 87 1 0
86 88 1 0
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89 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
92 94 1 1
92 95 1 0
95 96 1 0
95 97 1 0
97 98 1 0
97 99 1 0
76100 1 0
100101 1 0
101102 2 0
102103 1 0
103104 2 0
104105 1 0
105106 2 0
104107 1 0
107108 1 0
5109 1 0
109110 1 0
109111 1 0
107 9 1 0
74 21 1 0
88 79 1 0
99 90 1 0
106101 1 0
47 25 1 0
63 54 1 0
70 64 1 0
77 72 2 0
44 37 1 0
50 45 1 0
1112 1 0
1113 1 0
1114 1 0
2115 1 1
3116 1 0
3117 1 0
3118 1 0
4119 1 0
4120 1 0
5121 1 6
8122 1 0
9123 1 6
12124 1 0
13125 1 1
14126 1 0
14127 1 0
16128 1 0
16129 1 0
20130 1 0
21131 1 6
24132 1 0
25133 1 1
28134 1 0
29135 1 6
32136 1 0
33137 1 6
36138 1 0
38139 1 0
40140 1 0
41141 1 0
43142 1 0
46143 1 0
48144 1 0
49145 1 0
51146 1 0
52147 1 6
54148 1 6
55149 1 0
55150 1 0
57151 1 0
57152 1 0
57153 1 0
58154 1 0
58155 1 0
59156 1 1
60157 1 0
61158 1 1
62159 1 0
62160 1 0
62161 1 0
65162 1 0
66163 1 0
70164 1 0
73165 1 0
75166 1 0
79167 1 1
81168 1 1
82169 1 0
82170 1 0
83171 1 0
84172 1 1
85173 1 0
86174 1 1
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88176 1 1
90177 1 1
91178 1 0
91179 1 0
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93181 1 0
93182 1 0
94183 1 0
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96186 1 0
97187 1 1
98188 1 0
98189 1 0
98190 1 0
102191 1 0
103192 1 0
105193 1 0
106194 1 0
107195 1 1
108196 1 0
110197 1 0
110198 1 0
110199 1 0
111200 1 0
111201 1 0
111202 1 0
M END
3D SDF for NP0021136 (Orienticin D)
Mrv1652307042107573D
202212 0 0 0 0 999 V2000
12.4970 -3.8714 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0144 -3.8267 1.3480 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8827 -4.5486 2.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1384 -4.5412 0.4279 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0094 -4.2511 -0.9952 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5599 -2.8832 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0657 -2.2591 -2.3154 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5482 -2.2075 -0.6344 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1164 -0.8792 -1.0151 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8799 -0.8461 -1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8351 0.3394 -2.4779 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8554 -1.7226 -2.1195 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5270 -1.9652 -1.5553 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4029 -3.4816 -1.3762 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4269 -3.9815 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2071 -3.7798 0.9579 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4606 -4.5603 -0.7907 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4735 -1.4274 -2.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0043 -0.5482 -3.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1290 -1.6094 -2.6428 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0021136
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C4=C([H])C([H])=C(OC5=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3Cl)[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])=C5O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])C([H])=C4[H])C([H])([H])C(=O)N([H])[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C74H91ClN10O26/c1-28(2)17-41(85(7)8)66(97)83-55-57(91)31-9-13-36(14-10-31)106-45-20-34-21-46(61(45)111-72-62(59(93)58(92)47(27-86)108-72)110-50-26-74(6,78)64(95)30(4)105-50)107-44-16-12-33(19-39(44)75)60(109-49-25-73(5,77)63(94)29(3)104-49)56-70(101)82-54(71(102)103)38-22-35(87)23-43(89)51(38)37-18-32(11-15-42(37)88)52(67(98)84-56)81-68(99)53(34)80-65(96)40(24-48(76)90)79-69(55)100/h9-16,18-23,28-30,40-41,47,49-50,52-60,62-64,72,86-89,91-95H,17,24-27,77-78H2,1-8H3,(H2,76,90)(H,79,100)(H,80,96)(H,81,99)(H,82,101)(H,83,97)(H,84,98)(H,102,103)/t29-,30-,40-,41+,47+,49+,50+,52-,53-,54-,55-,56-,57+,58-,59+,60+,62+,63-,64-,72-,73+,74+/m1/s1
> <INCHI_KEY>
BTCGMSGGRYTEHK-FRDKUPSWSA-N
> <FORMULA>
C74H91ClN10O26
> <MOLECULAR_WEIGHT>
1572.04
> <EXACT_MASS>
1570.5794508
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
202
> <JCHEM_AVERAGE_POLARIZABILITY>
158.94554461733958
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,18S,19R,22R,25R,28R,40R)-2-{[(2R,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-48-{[(2R,3S,4S,5S,6S)-3-{[(2S,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-49-chloro-19-[(2S)-2-(dimethylamino)-4-methylpentanamido]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <ALOGPS_LOGP>
-0.43
> <JCHEM_LOGP>
-4.732401156851238
> <ALOGPS_LOGS>
-3.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
8.58395316787086
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.977724169446567
> <JCHEM_PKA_STRONGEST_BASIC>
10.469124485128559
> <JCHEM_POLAR_SURFACE_AREA>
566.1800000000002
> <JCHEM_REFRACTIVITY>
382.7529999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.03e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,18S,19R,22R,25R,28R,40R)-2-{[(2R,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-48-{[(2R,3S,4S,5S,6S)-3-{[(2S,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-49-chloro-19-[(2S)-2-(dimethylamino)-4-methylpentanamido]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021136 (Orienticin D)
RDKit 3D
202212 0 0 0 0 0 0 0 0999 V2000
12.4970 -3.8714 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0144 -3.8267 1.3480 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8827 -4.5486 2.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1384 -4.5412 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0094 -4.2511 -0.9952 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5599 -2.8832 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0657 -2.2591 -2.3154 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5482 -2.2075 -0.6344 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1164 -0.8792 -1.0151 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8799 -0.8461 -1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8351 0.3394 -2.4779 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8554 -1.7226 -2.1195 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5270 -1.9652 -1.5553 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4029 -3.4816 -1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4269 -3.9815 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2071 -3.7798 0.9579 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4606 -4.5603 -0.7907 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4735 -1.4274 -2.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0043 -0.5482 -3.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1290 -1.6094 -2.6428 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8906 -1.0652 -2.1412 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.9402 -2.8793 -0.7443 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4591 2.0807 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7367 1.4178 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8949 1.8092 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7385 2.6239 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7208 3.8180 0.7403 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2537 4.1856 1.9485 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1465 3.9204 3.0155 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7422 4.4347 4.2028 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7963 5.3534 4.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9884 4.6064 5.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6333 5.0037 4.3113 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5664 5.9426 5.3834 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1657 5.7530 3.1382 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4027 5.2919 2.6863 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1803 5.6124 1.9883 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6543 6.0171 0.7754 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0240 7.1198 0.2517 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6847 6.8910 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3143 8.2508 -1.4377 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3357 8.1158 -2.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9383 8.7140 -0.1984 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1899 9.1693 -1.7643 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5744 10.5064 -1.5127 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0458 8.1801 -1.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8632 8.1543 0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9182 2.3884 0.9654 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2860 1.8873 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6775 0.7540 1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9789 0.2065 1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8653 0.7983 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5071 1.9309 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1824 2.4436 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1776 0.1498 0.0844 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2756 0.9551 -0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9318 -4.7908 -1.9221 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2765 -4.4893 -1.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6753 -6.1870 -2.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8872 -3.0726 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7853 -4.9049 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0616 -3.7365 2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6817 -2.7891 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8807 -4.4310 3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7070 -4.2972 3.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0033 -5.6410 2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.4521 -5.6483 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0352 -4.8652 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1175 -2.7044 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0316 -2.3953 -2.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4088 -1.5299 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4280 -3.7741 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4976 -3.9819 -2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1541 -2.8107 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0883 -4.5378 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8996 -2.3676 -3.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
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107195 1 1
108196 1 0
110197 1 0
110198 1 0
110199 1 0
111200 1 0
111201 1 0
111202 1 0
M END
PDB for NP0021136 (Orienticin D)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 12.497 -3.871 1.080 0.00 0.00 C+0 HETATM 2 C UNK 0 11.014 -3.827 1.348 0.00 0.00 C+0 HETATM 3 C UNK 0 10.883 -4.549 2.718 0.00 0.00 C+0 HETATM 4 C UNK 0 10.138 -4.541 0.428 0.00 0.00 C+0 HETATM 5 C UNK 0 10.009 -4.251 -0.995 0.00 0.00 C+0 HETATM 6 C UNK 0 9.560 -2.883 -1.345 0.00 0.00 C+0 HETATM 7 O UNK 0 10.066 -2.259 -2.315 0.00 0.00 O+0 HETATM 8 N UNK 0 8.548 -2.208 -0.634 0.00 0.00 N+0 HETATM 9 C UNK 0 8.116 -0.879 -1.015 0.00 0.00 C+0 HETATM 10 C UNK 0 6.880 -0.846 -1.859 0.00 0.00 C+0 HETATM 11 O UNK 0 6.835 0.339 -2.478 0.00 0.00 O+0 HETATM 12 N UNK 0 5.855 -1.723 -2.119 0.00 0.00 N+0 HETATM 13 C UNK 0 4.527 -1.965 -1.555 0.00 0.00 C+0 HETATM 14 C UNK 0 4.403 -3.482 -1.376 0.00 0.00 C+0 HETATM 15 C UNK 0 5.427 -3.982 -0.447 0.00 0.00 C+0 HETATM 16 N UNK 0 5.207 -3.780 0.958 0.00 0.00 N+0 HETATM 17 O UNK 0 6.461 -4.560 -0.791 0.00 0.00 O+0 HETATM 18 C UNK 0 3.474 -1.427 -2.461 0.00 0.00 C+0 HETATM 19 O UNK 0 4.004 -0.548 -3.304 0.00 0.00 O+0 HETATM 20 N UNK 0 2.129 -1.609 -2.643 0.00 0.00 N+0 HETATM 21 C UNK 0 0.891 -1.065 -2.141 0.00 0.00 C+0 HETATM 22 C UNK 0 0.123 -2.177 -1.489 0.00 0.00 C+0 HETATM 23 O UNK 0 0.940 -2.879 -0.744 0.00 0.00 O+0 HETATM 24 N UNK 0 -1.214 -2.509 -1.575 0.00 0.00 N+0 HETATM 25 C UNK 0 -2.440 -1.886 -1.125 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.323 -1.445 -2.220 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.599 -1.385 -3.334 0.00 0.00 O+0 HETATM 28 N UNK 0 -4.668 -1.106 -2.321 0.00 0.00 N+0 HETATM 29 C UNK 0 -5.917 -1.147 -1.659 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.166 -1.921 -0.469 0.00 0.00 C+0 HETATM 31 O UNK 0 -5.740 -1.275 0.611 0.00 0.00 O+0 HETATM 32 N UNK 0 -6.739 -3.152 -0.203 0.00 0.00 N+0 HETATM 33 C UNK 0 -7.111 -4.348 -0.823 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.750 -4.664 -2.184 0.00 0.00 C+0 HETATM 35 O UNK 0 -6.101 -4.007 -3.018 0.00 0.00 O+0 HETATM 36 O UNK 0 -7.196 -5.922 -2.661 0.00 0.00 O+0 HETATM 37 C UNK 0 -6.745 -5.547 0.024 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.636 -6.575 0.124 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.372 -7.713 0.892 0.00 0.00 C+0 HETATM 40 O UNK 0 -8.308 -8.732 0.962 0.00 0.00 O+0 HETATM 41 C UNK 0 -6.155 -7.764 1.555 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.224 -6.758 1.482 0.00 0.00 C+0 HETATM 43 O UNK 0 -4.049 -6.922 2.165 0.00 0.00 O+0 HETATM 44 C UNK 0 -5.509 -5.632 0.714 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.483 -4.542 0.689 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.878 -3.951 -0.413 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.070 -2.867 -0.152 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.855 -2.401 1.164 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.464 -3.017 2.244 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.291 -4.094 2.022 0.00 0.00 C+0 HETATM 51 O UNK 0 -4.845 -4.595 3.159 0.00 0.00 O+0 HETATM 52 C UNK 0 -6.454 0.318 -1.448 0.00 0.00 C+0 HETATM 53 O UNK 0 -7.404 0.141 -0.504 0.00 0.00 O+0 HETATM 54 C UNK 0 -8.698 0.471 -0.943 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.594 -0.744 -1.069 0.00 0.00 C+0 HETATM 56 C UNK 0 -10.637 -0.878 -0.017 0.00 0.00 C+0 HETATM 57 C UNK 0 -10.943 -2.350 0.162 0.00 0.00 C+0 HETATM 58 N UNK 0 -11.873 -0.184 -0.360 0.00 0.00 N+0 HETATM 59 C UNK 0 -10.202 -0.326 1.322 0.00 0.00 C+0 HETATM 60 O UNK 0 -11.364 -0.213 2.104 0.00 0.00 O+0 HETATM 61 C UNK 0 -9.548 1.034 1.164 0.00 0.00 C+0 HETATM 62 C UNK 0 -8.391 1.097 2.129 0.00 0.00 C+0 HETATM 63 O UNK 0 -9.255 1.388 -0.112 0.00 0.00 O+0 HETATM 64 C UNK 0 -5.245 1.234 -1.196 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.521 1.712 -2.259 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.283 2.351 -2.014 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.768 2.515 -0.764 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.459 2.081 0.271 0.00 0.00 C+0 HETATM 69 Cl UNK 0 -3.190 2.170 2.069 0.00 0.00 Cl+0 HETATM 70 C UNK 0 -4.737 1.418 0.065 0.00 0.00 C+0 HETATM 71 O UNK 0 -1.442 3.130 -0.660 0.00 0.00 O+0 HETATM 72 C UNK 0 -0.314 2.201 -0.729 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.291 1.023 -1.451 0.00 0.00 C+0 HETATM 74 C UNK 0 0.850 0.224 -1.365 0.00 0.00 C+0 HETATM 75 C UNK 0 1.934 0.631 -0.564 0.00 0.00 C+0 HETATM 76 C UNK 0 1.895 1.809 0.125 0.00 0.00 C+0 HETATM 77 C UNK 0 0.739 2.624 0.046 0.00 0.00 C+0 HETATM 78 O UNK 0 0.721 3.818 0.740 0.00 0.00 O+0 HETATM 79 C UNK 0 0.254 4.186 1.948 0.00 0.00 C+0 HETATM 80 O UNK 0 1.147 3.920 3.015 0.00 0.00 O+0 HETATM 81 C UNK 0 0.742 4.435 4.203 0.00 0.00 C+0 HETATM 82 C UNK 0 1.796 5.353 4.826 0.00 0.00 C+0 HETATM 83 O UNK 0 2.988 4.606 5.034 0.00 0.00 O+0 HETATM 84 C UNK 0 -0.633 5.004 4.311 0.00 0.00 C+0 HETATM 85 O UNK 0 -0.566 5.943 5.383 0.00 0.00 O+0 HETATM 86 C UNK 0 -1.166 5.753 3.138 0.00 0.00 C+0 HETATM 87 O UNK 0 -2.403 5.292 2.686 0.00 0.00 O+0 HETATM 88 C UNK 0 -0.180 5.612 1.988 0.00 0.00 C+0 HETATM 89 O UNK 0 -0.654 6.017 0.775 0.00 0.00 O+0 HETATM 90 C UNK 0 0.024 7.120 0.252 0.00 0.00 C+0 HETATM 91 C UNK 0 0.685 6.891 -1.059 0.00 0.00 C+0 HETATM 92 C UNK 0 1.314 8.251 -1.438 0.00 0.00 C+0 HETATM 93 C UNK 0 2.336 8.116 -2.520 0.00 0.00 C+0 HETATM 94 N UNK 0 1.938 8.714 -0.198 0.00 0.00 N+0 HETATM 95 C UNK 0 0.190 9.169 -1.764 0.00 0.00 C+0 HETATM 96 O UNK 0 0.574 10.506 -1.513 0.00 0.00 O+0 HETATM 97 C UNK 0 -1.007 8.887 -0.927 0.00 0.00 C+0 HETATM 98 C UNK 0 -2.046 8.180 -1.812 0.00 0.00 C+0 HETATM 99 O UNK 0 -0.863 8.154 0.192 0.00 0.00 O+0 HETATM 100 O UNK 0 2.918 2.388 0.965 0.00 0.00 O+0 HETATM 101 C UNK 0 4.286 1.887 0.779 0.00 0.00 C+0 HETATM 102 C UNK 0 4.678 0.754 1.457 0.00 0.00 C+0 HETATM 103 C UNK 0 5.979 0.207 1.263 0.00 0.00 C+0 HETATM 104 C UNK 0 6.865 0.798 0.405 0.00 0.00 C+0 HETATM 105 C UNK 0 6.507 1.931 -0.271 0.00 0.00 C+0 HETATM 106 C UNK 0 5.182 2.444 -0.044 0.00 0.00 C+0 HETATM 107 C UNK 0 8.178 0.150 0.084 0.00 0.00 C+0 HETATM 108 O UNK 0 9.276 0.955 -0.208 0.00 0.00 O+0 HETATM 109 N UNK 0 10.932 -4.791 -1.922 0.00 0.00 N+0 HETATM 110 C UNK 0 12.277 -4.489 -1.982 0.00 0.00 C+0 HETATM 111 C UNK 0 10.675 -6.187 -2.147 0.00 0.00 C+0 HETATM 112 H UNK 0 12.887 -3.073 0.464 0.00 0.00 H+0 HETATM 113 H UNK 0 12.785 -4.905 0.801 0.00 0.00 H+0 HETATM 114 H UNK 0 13.062 -3.736 2.076 0.00 0.00 H+0 HETATM 115 H UNK 0 10.682 -2.789 1.609 0.00 0.00 H+0 HETATM 116 H UNK 0 9.881 -4.431 3.118 0.00 0.00 H+0 HETATM 117 H UNK 0 11.707 -4.297 3.380 0.00 0.00 H+0 HETATM 118 H UNK 0 11.003 -5.641 2.466 0.00 0.00 H+0 HETATM 119 H UNK 0 9.099 -4.634 0.928 0.00 0.00 H+0 HETATM 120 H UNK 0 10.452 -5.648 0.491 0.00 0.00 H+0 HETATM 121 H UNK 0 9.035 -4.865 -1.290 0.00 0.00 H+0 HETATM 122 H UNK 0 8.117 -2.704 0.200 0.00 0.00 H+0 HETATM 123 H UNK 0 8.986 -0.558 -1.734 0.00 0.00 H+0 HETATM 124 H UNK 0 6.032 -2.395 -2.989 0.00 0.00 H+0 HETATM 125 H UNK 0 4.409 -1.530 -0.562 0.00 0.00 H+0 HETATM 126 H UNK 0 3.428 -3.774 -0.925 0.00 0.00 H+0 HETATM 127 H UNK 0 4.498 -3.982 -2.382 0.00 0.00 H+0 HETATM 128 H UNK 0 5.154 -2.811 1.309 0.00 0.00 H+0 HETATM 129 H UNK 0 5.088 -4.538 1.647 0.00 0.00 H+0 HETATM 130 H UNK 0 1.900 -2.368 -3.422 0.00 0.00 H+0 HETATM 131 H UNK 0 0.351 -0.933 -3.162 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.451 -3.466 -2.042 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.197 -0.905 -0.605 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.864 -0.596 -3.323 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.706 -1.501 -2.416 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.006 -3.236 0.878 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.276 -4.313 -0.844 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.579 -6.648 -2.932 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.587 -6.555 -0.394 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.199 -9.464 0.234 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.994 -8.665 2.151 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.240 -6.373 2.217 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.974 -4.376 -1.467 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.185 -1.545 1.367 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.271 -2.634 3.247 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.461 -5.280 3.419 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.016 0.632 -2.347 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.620 0.919 -1.979 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.959 -1.658 -1.175 0.00 0.00 H+0 HETATM 150 H UNK 0 -10.120 -0.677 -2.061 0.00 0.00 H+0 HETATM 151 H UNK 0 -10.970 -2.643 1.223 0.00 0.00 H+0 HETATM 152 H UNK 0 -11.947 -2.609 -0.279 0.00 0.00 H+0 HETATM 153 H UNK 0 -10.208 -2.947 -0.405 0.00 0.00 H+0 HETATM 154 H UNK 0 -12.183 -0.382 -1.345 0.00 0.00 H+0 HETATM 155 H UNK 0 -11.804 0.840 -0.172 0.00 0.00 H+0 HETATM 156 H UNK 0 -9.533 -1.033 1.827 0.00 0.00 H+0 HETATM 157 H UNK 0 -11.684 -1.103 2.320 0.00 0.00 H+0 HETATM 158 H UNK 0 -10.304 1.788 1.551 0.00 0.00 H+0 HETATM 159 H UNK 0 -7.449 0.736 1.714 0.00 0.00 H+0 HETATM 160 H UNK 0 -8.591 0.483 3.045 0.00 0.00 H+0 HETATM 161 H UNK 0 -8.267 2.170 2.424 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.720 1.734 -3.385 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.832 2.731 -3.002 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.126 1.184 1.080 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.196 0.793 -2.123 0.00 0.00 H+0 HETATM 166 H UNK 0 2.803 -0.082 -0.413 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.624 3.541 2.216 0.00 0.00 H+0 HETATM 168 H UNK 0 0.741 3.545 4.923 0.00 0.00 H+0 HETATM 169 H UNK 0 2.088 6.152 4.124 0.00 0.00 H+0 HETATM 170 H UNK 0 1.480 5.695 5.828 0.00 0.00 H+0 HETATM 171 H UNK 0 3.390 4.515 4.128 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.376 4.228 4.620 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.255 6.816 5.086 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.337 6.841 3.355 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.660 5.857 1.915 0.00 0.00 H+0 HETATM 176 H UNK 0 0.719 6.261 2.200 0.00 0.00 H+0 HETATM 177 H UNK 0 0.782 7.389 1.042 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.018 6.639 -1.843 0.00 0.00 H+0 HETATM 179 H UNK 0 1.570 6.218 -0.998 0.00 0.00 H+0 HETATM 180 H UNK 0 1.978 8.582 -3.476 0.00 0.00 H+0 HETATM 181 H UNK 0 3.216 8.750 -2.220 0.00 0.00 H+0 HETATM 182 H UNK 0 2.724 7.095 -2.660 0.00 0.00 H+0 HETATM 183 H UNK 0 2.930 8.975 -0.318 0.00 0.00 H+0 HETATM 184 H UNK 0 1.355 9.450 0.237 0.00 0.00 H+0 HETATM 185 H UNK 0 -0.074 9.156 -2.851 0.00 0.00 H+0 HETATM 186 H UNK 0 1.073 10.889 -2.258 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.514 9.867 -0.651 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.971 8.802 -1.904 0.00 0.00 H+0 HETATM 189 H UNK 0 -2.304 7.188 -1.420 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.650 8.063 -2.832 0.00 0.00 H+0 HETATM 191 H UNK 0 4.108 0.156 2.217 0.00 0.00 H+0 HETATM 192 H UNK 0 6.041 -0.716 1.916 0.00 0.00 H+0 HETATM 193 H UNK 0 7.029 2.599 -1.014 0.00 0.00 H+0 HETATM 194 H UNK 0 5.079 3.381 -0.670 0.00 0.00 H+0 HETATM 195 H UNK 0 8.625 -0.342 1.032 0.00 0.00 H+0 HETATM 196 H UNK 0 9.283 1.784 0.328 0.00 0.00 H+0 HETATM 197 H UNK 0 12.944 -5.245 -1.482 0.00 0.00 H+0 HETATM 198 H UNK 0 12.596 -4.632 -3.080 0.00 0.00 H+0 HETATM 199 H UNK 0 12.579 -3.445 -1.790 0.00 0.00 H+0 HETATM 200 H UNK 0 10.019 -6.653 -1.376 0.00 0.00 H+0 HETATM 201 H UNK 0 11.598 -6.822 -2.150 0.00 0.00 H+0 HETATM 202 H UNK 0 10.104 -6.282 -3.096 0.00 0.00 H+0 CONECT 1 2 112 113 114 CONECT 2 1 3 4 115 CONECT 3 2 116 117 118 CONECT 4 2 5 119 120 CONECT 5 4 6 109 121 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 122 CONECT 9 8 10 107 123 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 124 CONECT 13 12 14 18 125 CONECT 14 13 15 126 127 CONECT 15 14 16 17 CONECT 16 15 128 129 CONECT 17 15 CONECT 18 13 19 20 CONECT 19 18 CONECT 20 18 21 130 CONECT 21 20 22 74 131 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 132 CONECT 25 24 26 47 133 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 134 CONECT 29 28 30 52 135 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 136 CONECT 33 32 34 37 137 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 138 CONECT 37 33 38 44 CONECT 38 37 39 139 CONECT 39 38 40 41 CONECT 40 39 140 CONECT 41 39 42 141 CONECT 42 41 43 44 CONECT 43 42 142 CONECT 44 42 45 37 CONECT 45 44 46 50 CONECT 46 45 47 143 CONECT 47 46 48 25 CONECT 48 47 49 144 CONECT 49 48 50 145 CONECT 50 49 51 45 CONECT 51 50 146 CONECT 52 29 53 64 147 CONECT 53 52 54 CONECT 54 53 55 63 148 CONECT 55 54 56 149 150 CONECT 56 55 57 58 59 CONECT 57 56 151 152 153 CONECT 58 56 154 155 CONECT 59 56 60 61 156 CONECT 60 59 157 CONECT 61 59 62 63 158 CONECT 62 61 159 160 161 CONECT 63 61 54 CONECT 64 52 65 70 CONECT 65 64 66 162 CONECT 66 65 67 163 CONECT 67 66 68 71 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 64 164 CONECT 71 67 72 CONECT 72 71 73 77 CONECT 73 72 74 165 CONECT 74 73 75 21 CONECT 75 74 76 166 CONECT 76 75 77 100 CONECT 77 76 78 72 CONECT 78 77 79 CONECT 79 78 80 88 167 CONECT 80 79 81 CONECT 81 80 82 84 168 CONECT 82 81 83 169 170 CONECT 83 82 171 CONECT 84 81 85 86 172 CONECT 85 84 173 CONECT 86 84 87 88 174 CONECT 87 86 175 CONECT 88 86 89 79 176 CONECT 89 88 90 CONECT 90 89 91 99 177 CONECT 91 90 92 178 179 CONECT 92 91 93 94 95 CONECT 93 92 180 181 182 CONECT 94 92 183 184 CONECT 95 92 96 97 185 CONECT 96 95 186 CONECT 97 95 98 99 187 CONECT 98 97 188 189 190 CONECT 99 97 90 CONECT 100 76 101 CONECT 101 100 102 106 CONECT 102 101 103 191 CONECT 103 102 104 192 CONECT 104 103 105 107 CONECT 105 104 106 193 CONECT 106 105 101 194 CONECT 107 104 108 9 195 CONECT 108 107 196 CONECT 109 5 110 111 CONECT 110 109 197 198 199 CONECT 111 109 200 201 202 CONECT 112 1 CONECT 113 1 CONECT 114 1 CONECT 115 2 CONECT 116 3 CONECT 117 3 CONECT 118 3 CONECT 119 4 CONECT 120 4 CONECT 121 5 CONECT 122 8 CONECT 123 9 CONECT 124 12 CONECT 125 13 CONECT 126 14 CONECT 127 14 CONECT 128 16 CONECT 129 16 CONECT 130 20 CONECT 131 21 CONECT 132 24 CONECT 133 25 CONECT 134 28 CONECT 135 29 CONECT 136 32 CONECT 137 33 CONECT 138 36 CONECT 139 38 CONECT 140 40 CONECT 141 41 CONECT 142 43 CONECT 143 46 CONECT 144 48 CONECT 145 49 CONECT 146 51 CONECT 147 52 CONECT 148 54 CONECT 149 55 CONECT 150 55 CONECT 151 57 CONECT 152 57 CONECT 153 57 CONECT 154 58 CONECT 155 58 CONECT 156 59 CONECT 157 60 CONECT 158 61 CONECT 159 62 CONECT 160 62 CONECT 161 62 CONECT 162 65 CONECT 163 66 CONECT 164 70 CONECT 165 73 CONECT 166 75 CONECT 167 79 CONECT 168 81 CONECT 169 82 CONECT 170 82 CONECT 171 83 CONECT 172 84 CONECT 173 85 CONECT 174 86 CONECT 175 87 CONECT 176 88 CONECT 177 90 CONECT 178 91 CONECT 179 91 CONECT 180 93 CONECT 181 93 CONECT 182 93 CONECT 183 94 CONECT 184 94 CONECT 185 95 CONECT 186 96 CONECT 187 97 CONECT 188 98 CONECT 189 98 CONECT 190 98 CONECT 191 102 CONECT 192 103 CONECT 193 105 CONECT 194 106 CONECT 195 107 CONECT 196 108 CONECT 197 110 CONECT 198 110 CONECT 199 110 CONECT 200 111 CONECT 201 111 CONECT 202 111 MASTER 0 0 0 0 0 0 0 0 202 0 424 0 END SMILES for NP0021136 (Orienticin D)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C4=C([H])C([H])=C(OC5=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3Cl)[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])=C5O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])C([H])=C4[H])C([H])([H])C(=O)N([H])[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12 INCHI for NP0021136 (Orienticin D)InChI=1S/C74H91ClN10O26/c1-28(2)17-41(85(7)8)66(97)83-55-57(91)31-9-13-36(14-10-31)106-45-20-34-21-46(61(45)111-72-62(59(93)58(92)47(27-86)108-72)110-50-26-74(6,78)64(95)30(4)105-50)107-44-16-12-33(19-39(44)75)60(109-49-25-73(5,77)63(94)29(3)104-49)56-70(101)82-54(71(102)103)38-22-35(87)23-43(89)51(38)37-18-32(11-15-42(37)88)52(67(98)84-56)81-68(99)53(34)80-65(96)40(24-48(76)90)79-69(55)100/h9-16,18-23,28-30,40-41,47,49-50,52-60,62-64,72,86-89,91-95H,17,24-27,77-78H2,1-8H3,(H2,76,90)(H,79,100)(H,80,96)(H,81,99)(H,82,101)(H,83,97)(H,84,98)(H,102,103)/t29-,30-,40-,41+,47+,49+,50+,52-,53-,54-,55-,56-,57+,58-,59+,60+,62+,63-,64-,72-,73+,74+/m1/s1 3D Structure for NP0021136 (Orienticin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C74H91ClN10O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1572.0400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1570.57945 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2S,18S,19R,22R,25R,28R,40R)-2-{[(2R,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-48-{[(2R,3S,4S,5S,6S)-3-{[(2S,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-49-chloro-19-[(2S)-2-(dimethylamino)-4-methylpentanamido]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2S,18S,19R,22R,25R,28R,40R)-2-{[(2R,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-48-{[(2R,3S,4S,5S,6S)-3-{[(2S,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-49-chloro-19-[(2S)-2-(dimethylamino)-4-methylpentanamido]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@H](N(C)C)C(=O)N[C@@H]1[C@@H](O)C2=CC=C(OC3=CC4=CC(OC5=C(Cl)C=C(C=C5)[C@H](O[C@H]5C[C@](C)(N)[C@H](O)[C@@H](C)O5)[C@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](CC(N)=O)NC1=O)C1=CC(=C(O)C=C1)C1=C(O)C=C(O)C=C1C(NC5=O)C(O)=O)=C3O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1C[C@](C)(N)[C@H](O)[C@@H](C)O1)C=C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C74H91ClN10O26/c1-28(2)17-41(85(7)8)66(97)83-55-57(91)31-9-13-36(14-10-31)106-45-20-34-21-46(61(45)111-72-62(59(93)58(92)47(27-86)108-72)110-50-26-74(6,78)64(95)30(4)105-50)107-44-16-12-33(19-39(44)75)60(109-49-25-73(5,77)63(94)29(3)104-49)56-70(101)82-54(71(102)103)38-22-35(87)23-43(89)51(38)37-18-32(11-15-42(37)88)52(67(98)84-56)81-68(99)53(34)80-65(96)40(24-48(76)90)79-69(55)100/h9-16,18-23,28-30,40-41,47,49-50,52-60,62-64,72,86-89,91-95H,17,24-27,77-78H2,1-8H3,(H2,76,90)(H,79,100)(H,80,96)(H,81,99)(H,82,101)(H,83,97)(H,84,98)(H,102,103)/t29-,30-,40-,41+,47+,49+,50+,52-,53-,54?,55-,56-,57+,58-,59+,60+,62+,63-,64-,72-,73+,74+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BTCGMSGGRYTEHK-FRDKUPSWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | NPA021348 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443249 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589284 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
