Showing NP-Card for Niphimycin D (NP0017454)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:09:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:25:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017454 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Niphimycin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Niphimycin D is found in Streptomyces sp. IMB7-145. It was first documented in 2018 (PMID: 29308897). Based on a literature review very few articles have been published on 3-{[(1R,3R,5S,7R,8S,9R,10Z,12Z,14S,15R,18R,19R,20Z,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5-[(2-carboxyacetyl)oxy]-3,7,9,19,23,25,27,31,33,34-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(2S,4S,8E)-4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]Heptatriaconta-10,12,20-trien-35-yl]oxy}-3-oxopropanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017454 (Niphimycin D)
Mrv1652307042107263D
191192 0 0 0 0 999 V2000
14.3522 2.6150 -2.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0534 2.3949 -0.9354 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9493 1.2088 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1361 0.1082 -1.3391 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6513 0.9823 0.9270 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5750 -0.3033 1.5107 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4582 -1.2327 1.2726 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1060 -0.9243 1.7114 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2541 0.1029 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4435 0.8851 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4958 1.9047 -0.2717 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1803 2.0093 0.3712 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2776 0.8468 0.1273 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9439 0.9954 0.8280 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1890 1.1236 2.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0341 -0.1607 0.6760 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5569 -0.5966 -0.6438 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5823 -1.0141 -1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3754 0.0848 -1.2398 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2138 -0.0605 -0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7419 -1.2752 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4187 -1.4014 1.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5710 -2.4806 -0.7871 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1726 -2.4433 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 -3.7242 0.1048 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6800 -3.4872 1.0578 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9841 -4.9177 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5527 -6.1024 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3234 -6.1949 0.5178 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6432 -6.2127 2.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3830 -7.5200 0.2096 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4698 -8.3906 -0.4624 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6446 -7.2903 -0.6021 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8777 -7.2097 0.2584 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7840 -8.2015 -0.1464 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4949 -5.8489 0.1920 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8344 -5.4306 1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6861 -5.8652 -0.7140 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6209 -6.8661 -1.6728 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0033 -5.8634 0.0351 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5653 -4.4575 0.1788 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8764 -4.3540 -0.5548 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8251 -4.8630 -1.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3757 -2.9310 -0.5259 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1120 -2.6725 -1.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1871 -2.0312 -0.4709 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5627 -0.5508 -0.6313 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0091 -0.3192 -1.9309 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3705 0.1422 -0.4668 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4879 1.5085 -0.4661 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3681 1.9137 0.6965 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7526 1.3333 0.3897 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6737 1.7955 1.3410 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7176 2.6080 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7949 2.8901 -0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7319 3.1370 1.8177 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.7069 3.9485 1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4156 5.1058 0.7163 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9395 3.4191 0.7544 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6294 -0.1571 0.3416 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8560 -0.6453 -0.1657 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0821 2.0540 -0.1960 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0103 3.5417 -0.3378 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9556 4.0827 0.9586 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6687 3.8688 -0.9963 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0526 5.0964 -0.3929 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5868 6.2148 -1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3201 7.2128 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5343 7.1436 0.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8310 8.3366 -1.3219 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5797 9.2570 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1229 10.2946 -0.8714 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7069 9.0071 0.9379 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5459 5.0114 -0.5988 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9236 4.7098 0.7269 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2013 3.4146 1.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5446 5.0114 0.8033 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8477 6.2313 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4097 3.8186 0.3818 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8879 3.2389 1.5362 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4832 4.3430 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4224 4.2745 -1.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8050 3.1288 -2.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0712 1.8890 -2.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 1.5200 -1.5596 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4087 1.9435 -2.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4601 3.7175 -2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5660 2.2354 -2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3176 2.1309 -2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8893 -0.6016 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5360 -0.0017 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4883 1.8772 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5623 -0.8192 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7841 -0.1896 2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7558 -2.2021 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4823 -1.6156 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5421 -1.9490 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1789 -0.8065 2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3118 0.2639 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3407 0.7960 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3820 1.8169 -1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0568 2.8951 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3530 2.1218 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7260 2.9826 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1087 0.8656 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7235 -0.1072 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5627 1.9822 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7883 0.2808 2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5545 2.1164 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1789 1.0088 2.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5934 -1.0158 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1753 -0.0277 1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0868 -1.6458 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7581 -0.3006 -2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4866 -1.4276 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1459 -1.9127 -2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1083 -0.4715 -2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2618 -2.5545 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0565 -3.1674 -2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 -2.6273 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0036 -1.4206 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7256 -3.7707 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5425 -3.8760 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5541 -4.8359 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0928 -7.0287 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4024 -5.4036 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0851 -5.3725 2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7344 -6.1405 2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3076 -7.1453 2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7016 -8.0300 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2224 -8.5256 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7278 -8.1407 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5710 -7.4703 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7378 -5.1061 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2474 -6.2509 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8466 -5.1717 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4421 -4.5295 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7073 -6.5045 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6072 -4.9909 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4823 -2.2295 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0049 -0.3092 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8147 1.9471 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9420 1.4275 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4776 2.9930 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9820 1.6886 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.1889 3.2670 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7095 1.7395 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8565 3.9920 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3321 5.1951 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0123 8.9066 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2990 4.1975 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2153 5.9931 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4345 5.3849 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1480 3.2713 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7719 5.2926 1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8894 6.5327 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8095 5.9722 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1155 7.0178 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7747 3.0911 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 3.2652 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3528 4.8019 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8317 5.0960 -2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0972 3.2403 -3.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2748 1.1668 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5696 2.1886 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4035 1.3340 -3.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4511 2.0450 -2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1657 2.9874 -2.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
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8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
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27 28 2 0 0 0 0
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29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
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53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
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57 58 2 0 0 0 0
57 59 1 0 0 0 0
52 60 1 0 0 0 0
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71 72 2 0 0 0 0
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66 74 1 0 0 0 0
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81 82 2 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
85 19 1 0 0 0 0
60 47 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
4 90 1 0 0 0 0
4 91 1 0 0 0 0
5 92 1 0 0 0 0
6 93 1 0 0 0 0
6 94 1 0 0 0 0
7 95 1 0 0 0 0
7 96 1 0 0 0 0
8 97 1 0 0 0 0
8 98 1 0 0 0 0
9 99 1 0 0 0 0
10100 1 0 0 0 0
11101 1 0 0 0 0
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12103 1 0 0 0 0
12104 1 0 0 0 0
13105 1 0 0 0 0
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14107 1 6 0 0 0
15108 1 0 0 0 0
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15110 1 0 0 0 0
16111 1 0 0 0 0
16112 1 0 0 0 0
17113 1 1 0 0 0
18114 1 0 0 0 0
18115 1 0 0 0 0
18116 1 0 0 0 0
19117 1 6 0 0 0
23118 1 6 0 0 0
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24121 1 0 0 0 0
25122 1 1 0 0 0
26123 1 0 0 0 0
27124 1 0 0 0 0
28125 1 0 0 0 0
29126 1 1 0 0 0
30127 1 0 0 0 0
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31130 1 1 0 0 0
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38140 1 6 0 0 0
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48154 1 0 0 0 0
50155 1 6 0 0 0
51156 1 0 0 0 0
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85188 1 1 0 0 0
86189 1 0 0 0 0
86190 1 0 0 0 0
86191 1 0 0 0 0
M END
3D MOL for NP0017454 (Niphimycin D)
RDKit 3D
191192 0 0 0 0 0 0 0 0999 V2000
14.3522 2.6150 -2.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0534 2.3949 -0.9354 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9493 1.2088 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1361 0.1082 -1.3391 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6513 0.9823 0.9270 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5750 -0.3033 1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4582 -1.2327 1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4097 3.8186 0.3818 C 0 0 2 0 0 0 0 0 0 0 0 0
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14.4601 3.7175 -2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.1657 2.9874 -2.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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82185 1 0
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84187 1 0
85188 1 1
86189 1 0
86190 1 0
86191 1 0
M END
3D SDF for NP0017454 (Niphimycin D)
Mrv1652307042107263D
191192 0 0 0 0 999 V2000
14.3522 2.6150 -2.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0534 2.3949 -0.9354 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9493 1.2088 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1361 0.1082 -1.3391 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6513 0.9823 0.9270 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5750 -0.3033 1.5107 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4582 -1.2327 1.2726 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1060 -0.9243 1.7114 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2541 0.1029 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4435 0.8851 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4958 1.9047 -0.2717 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1803 2.0093 0.3712 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2776 0.8468 0.1273 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9439 0.9954 0.8280 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1890 1.1236 2.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0341 -0.1607 0.6760 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5569 -0.5966 -0.6438 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5823 -1.0141 -1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3754 0.0848 -1.2398 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2138 -0.0605 -0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7419 -1.2752 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4187 -1.4014 1.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5710 -2.4806 -0.7871 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1726 -2.4433 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 -3.7242 0.1048 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6800 -3.4872 1.0578 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9841 -4.9177 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5527 -6.1024 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3234 -6.1949 0.5178 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6432 -6.2127 2.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3830 -7.5200 0.2096 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.8777 -7.2097 0.2584 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.4949 -5.8489 0.1920 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.1120 -2.6725 -1.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1871 -2.0312 -0.4709 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5627 -0.5508 -0.6313 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.4879 1.5085 -0.4661 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3681 1.9137 0.6965 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7526 1.3333 0.3897 C 0 0 2 0 0 0 0 0 0 0 0 0
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-10.7176 2.6080 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.9395 3.4191 0.7544 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6294 -0.1571 0.3416 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8560 -0.6453 -0.1657 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0821 2.0540 -0.1960 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0103 3.5417 -0.3378 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9556 4.0827 0.9586 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6687 3.8688 -0.9963 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0526 5.0964 -0.3929 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5868 6.2148 -1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3201 7.2128 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5343 7.1436 0.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8310 8.3366 -1.3219 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5797 9.2570 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1229 10.2946 -0.8714 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7069 9.0071 0.9379 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5459 5.0114 -0.5988 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9236 4.7098 0.7269 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2013 3.4146 1.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5446 5.0114 0.8033 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8477 6.2313 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4097 3.8186 0.3818 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8879 3.2389 1.5362 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4832 4.3430 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4224 4.2745 -1.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8050 3.1288 -2.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0712 1.8890 -2.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 1.5200 -1.5596 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4087 1.9435 -2.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4601 3.7175 -2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5660 2.2354 -2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3176 2.1309 -2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8893 -0.6016 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5360 -0.0017 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4883 1.8772 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5623 -0.8192 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7841 -0.1896 2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7558 -2.2021 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4823 -1.6156 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5421 -1.9490 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1789 -0.8065 2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3118 0.2639 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3407 0.7960 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3820 1.8169 -1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0568 2.8951 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3530 2.1218 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7260 2.9826 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1087 0.8656 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7235 -0.1072 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5627 1.9822 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7883 0.2808 2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5545 2.1164 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1789 1.0088 2.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5934 -1.0158 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1753 -0.0277 1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0868 -1.6458 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7581 -0.3006 -2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4866 -1.4276 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1459 -1.9127 -2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1083 -0.4715 -2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2618 -2.5545 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0565 -3.1674 -2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 -2.6273 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0036 -1.4206 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7256 -3.7707 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5425 -3.8760 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5541 -4.8359 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0928 -7.0287 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4024 -5.4036 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0851 -5.3725 2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7344 -6.1405 2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3076 -7.1453 2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7016 -8.0300 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2224 -8.5256 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7278 -8.1407 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5062 -6.3722 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5710 -7.4703 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3365 -8.5116 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7378 -5.1061 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2474 -6.2509 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8466 -5.1717 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4421 -4.5295 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6753 -4.8952 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1127 -6.5527 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9259 -6.3142 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7073 -6.5045 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7784 -4.1997 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7870 -3.7766 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6072 -4.9909 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1004 -5.9431 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6144 -4.3298 -2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8154 -4.7152 -2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9682 -2.7962 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0064 -3.0861 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4823 -2.2295 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6713 -2.0841 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0049 -0.3092 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8147 1.9471 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9420 1.4275 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4776 2.9930 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9820 1.6886 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2688 2.2869 2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2353 3.7099 2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1889 3.2670 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4885 -0.5941 1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5188 -0.7318 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7095 1.7395 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4422 1.5762 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8565 3.9920 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7180 4.6802 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8738 4.0409 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9566 3.0183 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3321 5.1951 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5146 7.9338 -2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0123 8.9066 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5027 8.5183 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 4.1975 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2153 5.9931 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4345 5.3849 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1480 3.2713 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7719 5.2926 1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8894 6.5327 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8095 5.9722 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1155 7.0178 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7747 3.0911 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 3.2652 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3528 4.8019 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8317 5.0960 -2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0972 3.2403 -3.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2748 1.1668 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5696 2.1886 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4035 1.3340 -3.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4511 2.0450 -2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1657 2.9874 -2.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 6 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
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 2 0 0 0 0
57 59 1 0 0 0 0
52 60 1 0 0 0 0
60 61 1 0 0 0 0
50 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
66 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
81 82 2 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
85 19 1 0 0 0 0
60 47 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
4 90 1 0 0 0 0
4 91 1 0 0 0 0
5 92 1 0 0 0 0
6 93 1 0 0 0 0
6 94 1 0 0 0 0
7 95 1 0 0 0 0
7 96 1 0 0 0 0
8 97 1 0 0 0 0
8 98 1 0 0 0 0
9 99 1 0 0 0 0
10100 1 0 0 0 0
11101 1 0 0 0 0
11102 1 0 0 0 0
12103 1 0 0 0 0
12104 1 0 0 0 0
13105 1 0 0 0 0
13106 1 0 0 0 0
14107 1 6 0 0 0
15108 1 0 0 0 0
15109 1 0 0 0 0
15110 1 0 0 0 0
16111 1 0 0 0 0
16112 1 0 0 0 0
17113 1 1 0 0 0
18114 1 0 0 0 0
18115 1 0 0 0 0
18116 1 0 0 0 0
19117 1 6 0 0 0
23118 1 6 0 0 0
24119 1 0 0 0 0
24120 1 0 0 0 0
24121 1 0 0 0 0
25122 1 1 0 0 0
26123 1 0 0 0 0
27124 1 0 0 0 0
28125 1 0 0 0 0
29126 1 1 0 0 0
30127 1 0 0 0 0
30128 1 0 0 0 0
30129 1 0 0 0 0
31130 1 1 0 0 0
32131 1 0 0 0 0
33132 1 0 0 0 0
33133 1 0 0 0 0
34134 1 1 0 0 0
35135 1 0 0 0 0
36136 1 6 0 0 0
37137 1 0 0 0 0
37138 1 0 0 0 0
37139 1 0 0 0 0
38140 1 6 0 0 0
39141 1 0 0 0 0
40142 1 0 0 0 0
40143 1 0 0 0 0
41144 1 0 0 0 0
41145 1 0 0 0 0
42146 1 1 0 0 0
43147 1 0 0 0 0
43148 1 0 0 0 0
43149 1 0 0 0 0
44150 1 1 0 0 0
45151 1 0 0 0 0
46152 1 0 0 0 0
46153 1 0 0 0 0
48154 1 0 0 0 0
50155 1 6 0 0 0
51156 1 0 0 0 0
51157 1 0 0 0 0
52158 1 6 0 0 0
56159 1 0 0 0 0
56160 1 0 0 0 0
59161 1 0 0 0 0
60162 1 1 0 0 0
61163 1 0 0 0 0
62164 1 0 0 0 0
62165 1 0 0 0 0
63166 1 6 0 0 0
64167 1 0 0 0 0
65168 1 0 0 0 0
65169 1 0 0 0 0
66170 1 1 0 0 0
70171 1 0 0 0 0
70172 1 0 0 0 0
73173 1 0 0 0 0
74174 1 0 0 0 0
74175 1 0 0 0 0
75176 1 1 0 0 0
76177 1 0 0 0 0
77178 1 1 0 0 0
78179 1 0 0 0 0
78180 1 0 0 0 0
78181 1 0 0 0 0
79182 1 6 0 0 0
80183 1 0 0 0 0
81184 1 0 0 0 0
82185 1 0 0 0 0
83186 1 0 0 0 0
84187 1 0 0 0 0
85188 1 1 0 0 0
86189 1 0 0 0 0
86190 1 0 0 0 0
86191 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017454
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C(=O)O[C@@]1([H])C([H])([H])[C@]2([H])O[C@@](O[H])(C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C([H])/[C@@]([H])(O[H])[C@]([H])(C(=O)O[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N\C([H])([H])[H])\N([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C(=O)O[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H105N3O21/c1-35(18-14-12-10-11-13-17-25-65-61(63)64-9)26-39(5)58-38(4)19-15-16-20-46(67)40(6)50(71)29-44(83-56(78)32-54(74)75)27-43(66)28-45-30-53(84-57(79)33-55(76)77)59(80)62(82,86-45)34-52(73)37(3)22-23-47(68)41(7)51(72)31-49(70)36(2)21-24-48(69)42(8)60(81)85-58/h10-11,15-16,19-21,24,35-53,58-59,66-73,80,82H,12-14,17-18,22-23,25-34H2,1-9H3,(H,74,75)(H,76,77)(H3,63,64,65)/b11-10+,19-15-,20-16-,24-21-/t35-,36-,37-,38-,39-,40+,41+,42+,43-,44-,45+,46+,47-,48+,49+,50+,51-,52+,53-,58-,59+,62-/m0/s1
> <INCHI_KEY>
LHVZFSWCVJDULO-KFANHOCHSA-N
> <FORMULA>
C62H105N3O21
> <MOLECULAR_WEIGHT>
1228.522
> <EXACT_MASS>
1227.724057413
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
191
> <JCHEM_AVERAGE_POLARIZABILITY>
135.42498910412394
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(1R,3R,5S,7R,8S,9R,10Z,12Z,14S,15R,18R,19R,20Z,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5-[(2-carboxyacetyl)oxy]-3,7,9,19,23,25,27,31,33,34-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(4S,8E)-4-methyl-12-[(E)-N''-methylcarbamimidamido]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-35-yl]oxy}-3-oxopropanoic acid
> <ALOGPS_LOGP>
1.87
> <JCHEM_LOGP>
1.4217324623208392
> <ALOGPS_LOGS>
-4.81
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.6592121756120783
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.014605459836551
> <JCHEM_PKA_STRONGEST_BASIC>
12.028076435919758
> <JCHEM_POLAR_SURFACE_AREA>
415.44000000000005
> <JCHEM_REFRACTIVITY>
321.1937
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.89e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,3R,5S,7R,8S,9R,10Z,12Z,14S,15R,18R,19R,20Z,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5-[(2-carboxyacetyl)oxy]-3,7,9,19,23,25,27,31,33,34-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(4S,8E)-4-methyl-12-[(E)-N''-methylcarbamimidamido]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-35-yl]oxy}-3-oxopropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017454 (Niphimycin D)
RDKit 3D
191192 0 0 0 0 0 0 0 0999 V2000
14.3522 2.6150 -2.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0534 2.3949 -0.9354 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9493 1.2088 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1361 0.1082 -1.3391 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6513 0.9823 0.9270 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5750 -0.3033 1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4582 -1.2327 1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1060 -0.9243 1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2541 0.1029 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4435 0.8851 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4958 1.9047 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1803 2.0093 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2776 0.8468 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9439 0.9954 0.8280 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1890 1.1236 2.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0341 -0.1607 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5569 -0.5966 -0.6438 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5823 -1.0141 -1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3754 0.0848 -1.2398 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2138 -0.0605 -0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7419 -1.2752 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4187 -1.4014 1.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5710 -2.4806 -0.7871 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1726 -2.4433 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 -3.7242 0.1048 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0017454 (Niphimycin 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 14.352 2.615 -2.323 0.00 0.00 C+0 HETATM 2 N UNK 0 14.053 2.395 -0.935 0.00 0.00 N+0 HETATM 3 C UNK 0 13.949 1.209 -0.461 0.00 0.00 C+0 HETATM 4 N UNK 0 14.136 0.108 -1.339 0.00 0.00 N+0 HETATM 5 N UNK 0 13.651 0.982 0.927 0.00 0.00 N+0 HETATM 6 C UNK 0 13.575 -0.303 1.511 0.00 0.00 C+0 HETATM 7 C UNK 0 12.458 -1.233 1.273 0.00 0.00 C+0 HETATM 8 C UNK 0 11.106 -0.924 1.711 0.00 0.00 C+0 HETATM 9 C UNK 0 10.254 0.103 1.185 0.00 0.00 C+0 HETATM 10 C UNK 0 10.444 0.885 0.178 0.00 0.00 C+0 HETATM 11 C UNK 0 9.496 1.905 -0.272 0.00 0.00 C+0 HETATM 12 C UNK 0 8.180 2.009 0.371 0.00 0.00 C+0 HETATM 13 C UNK 0 7.278 0.847 0.127 0.00 0.00 C+0 HETATM 14 C UNK 0 5.944 0.995 0.828 0.00 0.00 C+0 HETATM 15 C UNK 0 6.189 1.124 2.355 0.00 0.00 C+0 HETATM 16 C UNK 0 5.034 -0.161 0.676 0.00 0.00 C+0 HETATM 17 C UNK 0 4.557 -0.597 -0.644 0.00 0.00 C+0 HETATM 18 C UNK 0 5.582 -1.014 -1.656 0.00 0.00 C+0 HETATM 19 C UNK 0 3.375 0.085 -1.240 0.00 0.00 C+0 HETATM 20 O UNK 0 2.214 -0.061 -0.397 0.00 0.00 O+0 HETATM 21 C UNK 0 1.742 -1.275 0.055 0.00 0.00 C+0 HETATM 22 O UNK 0 1.419 -1.401 1.289 0.00 0.00 O+0 HETATM 23 C UNK 0 1.571 -2.481 -0.787 0.00 0.00 C+0 HETATM 24 C UNK 0 0.173 -2.443 -1.377 0.00 0.00 C+0 HETATM 25 C UNK 0 1.689 -3.724 0.105 0.00 0.00 C+0 HETATM 26 O UNK 0 2.680 -3.487 1.058 0.00 0.00 O+0 HETATM 27 C UNK 0 1.984 -4.918 -0.695 0.00 0.00 C+0 HETATM 28 C UNK 0 1.553 -6.102 -0.296 0.00 0.00 C+0 HETATM 29 C UNK 0 0.323 -6.195 0.518 0.00 0.00 C+0 HETATM 30 C UNK 0 0.643 -6.213 2.003 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.383 -7.520 0.210 0.00 0.00 C+0 HETATM 32 O UNK 0 0.470 -8.391 -0.462 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.645 -7.290 -0.602 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.878 -7.210 0.258 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.784 -8.201 -0.146 0.00 0.00 O+0 HETATM 36 C UNK 0 -3.495 -5.849 0.192 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.834 -5.431 1.606 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.686 -5.865 -0.714 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.621 -6.866 -1.673 0.00 0.00 O+0 HETATM 40 C UNK 0 -6.003 -5.863 0.035 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.565 -4.457 0.179 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.876 -4.354 -0.555 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.825 -4.863 -1.959 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.376 -2.931 -0.526 0.00 0.00 C+0 HETATM 45 O UNK 0 -9.112 -2.672 -1.674 0.00 0.00 O+0 HETATM 46 C UNK 0 -7.187 -2.031 -0.471 0.00 0.00 C+0 HETATM 47 C UNK 0 -7.563 -0.551 -0.631 0.00 0.00 C+0 HETATM 48 O UNK 0 -8.009 -0.319 -1.931 0.00 0.00 O+0 HETATM 49 O UNK 0 -6.370 0.142 -0.467 0.00 0.00 O+0 HETATM 50 C UNK 0 -6.488 1.508 -0.466 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.368 1.914 0.697 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.753 1.333 0.390 0.00 0.00 C+0 HETATM 53 O UNK 0 -9.674 1.796 1.341 0.00 0.00 O+0 HETATM 54 C UNK 0 -10.718 2.608 0.877 0.00 0.00 C+0 HETATM 55 O UNK 0 -10.795 2.890 -0.345 0.00 0.00 O+0 HETATM 56 C UNK 0 -11.732 3.137 1.818 0.00 0.00 C+0 HETATM 57 C UNK 0 -12.707 3.949 1.066 0.00 0.00 C+0 HETATM 58 O UNK 0 -12.416 5.106 0.716 0.00 0.00 O+0 HETATM 59 O UNK 0 -13.940 3.419 0.754 0.00 0.00 O+0 HETATM 60 C UNK 0 -8.629 -0.157 0.342 0.00 0.00 C+0 HETATM 61 O UNK 0 -9.856 -0.645 -0.166 0.00 0.00 O+0 HETATM 62 C UNK 0 -5.082 2.054 -0.196 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.010 3.542 -0.338 0.00 0.00 C+0 HETATM 64 O UNK 0 -4.956 4.083 0.959 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.669 3.869 -0.996 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.053 5.096 -0.393 0.00 0.00 C+0 HETATM 67 O UNK 0 -3.587 6.215 -1.100 0.00 0.00 O+0 HETATM 68 C UNK 0 -4.320 7.213 -0.489 0.00 0.00 C+0 HETATM 69 O UNK 0 -4.534 7.144 0.749 0.00 0.00 O+0 HETATM 70 C UNK 0 -4.831 8.337 -1.322 0.00 0.00 C+0 HETATM 71 C UNK 0 -5.580 9.257 -0.423 0.00 0.00 C+0 HETATM 72 O UNK 0 -6.123 10.295 -0.871 0.00 0.00 O+0 HETATM 73 O UNK 0 -5.707 9.007 0.938 0.00 0.00 O+0 HETATM 74 C UNK 0 -1.546 5.011 -0.599 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.924 4.710 0.727 0.00 0.00 C+0 HETATM 76 O UNK 0 -1.201 3.415 1.163 0.00 0.00 O+0 HETATM 77 C UNK 0 0.545 5.011 0.803 0.00 0.00 C+0 HETATM 78 C UNK 0 0.848 6.231 -0.018 0.00 0.00 C+0 HETATM 79 C UNK 0 1.410 3.819 0.382 0.00 0.00 C+0 HETATM 80 O UNK 0 1.888 3.239 1.536 0.00 0.00 O+0 HETATM 81 C UNK 0 2.483 4.343 -0.504 0.00 0.00 C+0 HETATM 82 C UNK 0 2.422 4.274 -1.819 0.00 0.00 C+0 HETATM 83 C UNK 0 1.805 3.129 -2.460 0.00 0.00 C+0 HETATM 84 C UNK 0 2.071 1.889 -2.092 0.00 0.00 C+0 HETATM 85 C UNK 0 3.444 1.520 -1.560 0.00 0.00 C+0 HETATM 86 C UNK 0 4.409 1.944 -2.615 0.00 0.00 C+0 HETATM 87 H UNK 0 14.460 3.717 -2.473 0.00 0.00 H+0 HETATM 88 H UNK 0 13.566 2.235 -2.989 0.00 0.00 H+0 HETATM 89 H UNK 0 15.318 2.131 -2.631 0.00 0.00 H+0 HETATM 90 H UNK 0 14.889 -0.602 -1.126 0.00 0.00 H+0 HETATM 91 H UNK 0 13.536 -0.002 -2.191 0.00 0.00 H+0 HETATM 92 H UNK 0 13.488 1.877 1.494 0.00 0.00 H+0 HETATM 93 H UNK 0 14.562 -0.819 1.194 0.00 0.00 H+0 HETATM 94 H UNK 0 13.784 -0.190 2.632 0.00 0.00 H+0 HETATM 95 H UNK 0 12.756 -2.202 1.817 0.00 0.00 H+0 HETATM 96 H UNK 0 12.482 -1.616 0.189 0.00 0.00 H+0 HETATM 97 H UNK 0 10.542 -1.949 1.702 0.00 0.00 H+0 HETATM 98 H UNK 0 11.179 -0.807 2.866 0.00 0.00 H+0 HETATM 99 H UNK 0 9.312 0.264 1.771 0.00 0.00 H+0 HETATM 100 H UNK 0 11.341 0.796 -0.452 0.00 0.00 H+0 HETATM 101 H UNK 0 9.382 1.817 -1.405 0.00 0.00 H+0 HETATM 102 H UNK 0 10.057 2.895 -0.192 0.00 0.00 H+0 HETATM 103 H UNK 0 8.353 2.122 1.486 0.00 0.00 H+0 HETATM 104 H UNK 0 7.726 2.983 0.087 0.00 0.00 H+0 HETATM 105 H UNK 0 7.109 0.866 -1.004 0.00 0.00 H+0 HETATM 106 H UNK 0 7.723 -0.107 0.350 0.00 0.00 H+0 HETATM 107 H UNK 0 5.563 1.982 0.553 0.00 0.00 H+0 HETATM 108 H UNK 0 6.788 0.281 2.714 0.00 0.00 H+0 HETATM 109 H UNK 0 6.555 2.116 2.609 0.00 0.00 H+0 HETATM 110 H UNK 0 5.179 1.009 2.806 0.00 0.00 H+0 HETATM 111 H UNK 0 5.593 -1.016 1.194 0.00 0.00 H+0 HETATM 112 H UNK 0 4.175 -0.028 1.410 0.00 0.00 H+0 HETATM 113 H UNK 0 4.087 -1.646 -0.391 0.00 0.00 H+0 HETATM 114 H UNK 0 5.758 -0.301 -2.481 0.00 0.00 H+0 HETATM 115 H UNK 0 6.487 -1.428 -1.187 0.00 0.00 H+0 HETATM 116 H UNK 0 5.146 -1.913 -2.208 0.00 0.00 H+0 HETATM 117 H UNK 0 3.108 -0.472 -2.168 0.00 0.00 H+0 HETATM 118 H UNK 0 2.262 -2.555 -1.630 0.00 0.00 H+0 HETATM 119 H UNK 0 0.057 -3.167 -2.208 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.608 -2.627 -0.596 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.004 -1.421 -1.756 0.00 0.00 H+0 HETATM 122 H UNK 0 0.726 -3.771 0.650 0.00 0.00 H+0 HETATM 123 H UNK 0 3.543 -3.876 0.795 0.00 0.00 H+0 HETATM 124 H UNK 0 2.554 -4.836 -1.612 0.00 0.00 H+0 HETATM 125 H UNK 0 2.093 -7.029 -0.557 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.402 -5.404 0.253 0.00 0.00 H+0 HETATM 127 H UNK 0 0.085 -5.372 2.468 0.00 0.00 H+0 HETATM 128 H UNK 0 1.734 -6.141 2.191 0.00 0.00 H+0 HETATM 129 H UNK 0 0.308 -7.145 2.498 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.702 -8.030 1.146 0.00 0.00 H+0 HETATM 131 H UNK 0 0.222 -8.526 -1.418 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.728 -8.141 -1.321 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.506 -6.372 -1.210 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.571 -7.470 1.304 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.337 -8.512 0.606 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.738 -5.106 -0.171 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.247 -6.251 2.215 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.847 -5.172 2.089 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.442 -4.529 1.668 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.675 -4.895 -1.293 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.113 -6.553 -2.472 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.926 -6.314 1.042 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.707 -6.505 -0.538 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.778 -4.200 1.244 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.787 -3.777 -0.195 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.607 -4.991 0.013 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.100 -5.943 -2.024 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.614 -4.330 -2.548 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.815 -4.715 -2.364 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.968 -2.796 0.397 0.00 0.00 H+0 HETATM 151 H UNK 0 -10.006 -3.086 -1.562 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.482 -2.229 -1.323 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.671 -2.084 0.515 0.00 0.00 H+0 HETATM 154 H UNK 0 -9.005 -0.309 -1.979 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.815 1.947 -1.419 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.942 1.428 1.604 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.478 2.993 0.812 0.00 0.00 H+0 HETATM 158 H UNK 0 -8.982 1.689 -0.649 0.00 0.00 H+0 HETATM 159 H UNK 0 -12.269 2.287 2.321 0.00 0.00 H+0 HETATM 160 H UNK 0 -11.235 3.710 2.630 0.00 0.00 H+0 HETATM 161 H UNK 0 -14.189 3.267 -0.236 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.489 -0.594 1.351 0.00 0.00 H+0 HETATM 163 H UNK 0 -10.519 -0.732 0.584 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.710 1.740 0.793 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.442 1.576 -0.985 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.856 3.992 -0.885 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.718 4.680 1.101 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.874 4.041 -2.073 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.957 3.018 -0.914 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.332 5.195 0.670 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.515 7.934 -2.096 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.012 8.907 -1.799 0.00 0.00 H+0 HETATM 173 H UNK 0 -6.503 8.518 1.341 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.299 4.197 -1.333 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.215 5.993 -0.956 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.435 5.385 1.472 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.148 3.271 1.332 0.00 0.00 H+0 HETATM 178 H UNK 0 0.772 5.293 1.864 0.00 0.00 H+0 HETATM 179 H UNK 0 1.889 6.533 0.223 0.00 0.00 H+0 HETATM 180 H UNK 0 0.810 5.972 -1.076 0.00 0.00 H+0 HETATM 181 H UNK 0 0.116 7.018 0.192 0.00 0.00 H+0 HETATM 182 H UNK 0 0.775 3.091 -0.136 0.00 0.00 H+0 HETATM 183 H UNK 0 1.235 3.265 2.263 0.00 0.00 H+0 HETATM 184 H UNK 0 3.353 4.802 -0.056 0.00 0.00 H+0 HETATM 185 H UNK 0 2.832 5.096 -2.439 0.00 0.00 H+0 HETATM 186 H UNK 0 1.097 3.240 -3.282 0.00 0.00 H+0 HETATM 187 H UNK 0 1.275 1.167 -2.188 0.00 0.00 H+0 HETATM 188 H UNK 0 3.570 2.189 -0.691 0.00 0.00 H+0 HETATM 189 H UNK 0 4.404 1.334 -3.529 0.00 0.00 H+0 HETATM 190 H UNK 0 5.451 2.045 -2.253 0.00 0.00 H+0 HETATM 191 H UNK 0 4.166 2.987 -2.996 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 90 91 CONECT 5 3 6 92 CONECT 6 5 7 93 94 CONECT 7 6 8 95 96 CONECT 8 7 9 97 98 CONECT 9 8 10 99 CONECT 10 9 11 100 CONECT 11 10 12 101 102 CONECT 12 11 13 103 104 CONECT 13 12 14 105 106 CONECT 14 13 15 16 107 CONECT 15 14 108 109 110 CONECT 16 14 17 111 112 CONECT 17 16 18 19 113 CONECT 18 17 114 115 116 CONECT 19 17 20 85 117 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 25 118 CONECT 24 23 119 120 121 CONECT 25 23 26 27 122 CONECT 26 25 123 CONECT 27 25 28 124 CONECT 28 27 29 125 CONECT 29 28 30 31 126 CONECT 30 29 127 128 129 CONECT 31 29 32 33 130 CONECT 32 31 131 CONECT 33 31 34 132 133 CONECT 34 33 35 36 134 CONECT 35 34 135 CONECT 36 34 37 38 136 CONECT 37 36 137 138 139 CONECT 38 36 39 40 140 CONECT 39 38 141 CONECT 40 38 41 142 143 CONECT 41 40 42 144 145 CONECT 42 41 43 44 146 CONECT 43 42 147 148 149 CONECT 44 42 45 46 150 CONECT 45 44 151 CONECT 46 44 47 152 153 CONECT 47 46 48 49 60 CONECT 48 47 154 CONECT 49 47 50 CONECT 50 49 51 62 155 CONECT 51 50 52 156 157 CONECT 52 51 53 60 158 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 159 160 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 161 CONECT 60 52 61 47 162 CONECT 61 60 163 CONECT 62 50 63 164 165 CONECT 63 62 64 65 166 CONECT 64 63 167 CONECT 65 63 66 168 169 CONECT 66 65 67 74 170 CONECT 67 66 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 171 172 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 173 CONECT 74 66 75 174 175 CONECT 75 74 76 77 176 CONECT 76 75 177 CONECT 77 75 78 79 178 CONECT 78 77 179 180 181 CONECT 79 77 80 81 182 CONECT 80 79 183 CONECT 81 79 82 184 CONECT 82 81 83 185 CONECT 83 82 84 186 CONECT 84 83 85 187 CONECT 85 84 86 19 188 CONECT 86 85 189 190 191 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 4 CONECT 91 4 CONECT 92 5 CONECT 93 6 CONECT 94 6 CONECT 95 7 CONECT 96 7 CONECT 97 8 CONECT 98 8 CONECT 99 9 CONECT 100 10 CONECT 101 11 CONECT 102 11 CONECT 103 12 CONECT 104 12 CONECT 105 13 CONECT 106 13 CONECT 107 14 CONECT 108 15 CONECT 109 15 CONECT 110 15 CONECT 111 16 CONECT 112 16 CONECT 113 17 CONECT 114 18 CONECT 115 18 CONECT 116 18 CONECT 117 19 CONECT 118 23 CONECT 119 24 CONECT 120 24 CONECT 121 24 CONECT 122 25 CONECT 123 26 CONECT 124 27 CONECT 125 28 CONECT 126 29 CONECT 127 30 CONECT 128 30 CONECT 129 30 CONECT 130 31 CONECT 131 32 CONECT 132 33 CONECT 133 33 CONECT 134 34 CONECT 135 35 CONECT 136 36 CONECT 137 37 CONECT 138 37 CONECT 139 37 CONECT 140 38 CONECT 141 39 CONECT 142 40 CONECT 143 40 CONECT 144 41 CONECT 145 41 CONECT 146 42 CONECT 147 43 CONECT 148 43 CONECT 149 43 CONECT 150 44 CONECT 151 45 CONECT 152 46 CONECT 153 46 CONECT 154 48 CONECT 155 50 CONECT 156 51 CONECT 157 51 CONECT 158 52 CONECT 159 56 CONECT 160 56 CONECT 161 59 CONECT 162 60 CONECT 163 61 CONECT 164 62 CONECT 165 62 CONECT 166 63 CONECT 167 64 CONECT 168 65 CONECT 169 65 CONECT 170 66 CONECT 171 70 CONECT 172 70 CONECT 173 73 CONECT 174 74 CONECT 175 74 CONECT 176 75 CONECT 177 76 CONECT 178 77 CONECT 179 78 CONECT 180 78 CONECT 181 78 CONECT 182 79 CONECT 183 80 CONECT 184 81 CONECT 185 82 CONECT 186 83 CONECT 187 84 CONECT 188 85 CONECT 189 86 CONECT 190 86 CONECT 191 86 MASTER 0 0 0 0 0 0 0 0 191 0 384 0 END SMILES for NP0017454 (Niphimycin D)[H]OC(=O)C([H])([H])C(=O)O[C@@]1([H])C([H])([H])[C@]2([H])O[C@@](O[H])(C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C([H])/[C@@]([H])(O[H])[C@]([H])(C(=O)O[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N\C([H])([H])[H])\N([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C(=O)O[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]1([H])O[H] INCHI for NP0017454 (Niphimycin D)InChI=1S/C62H105N3O21/c1-35(18-14-12-10-11-13-17-25-65-61(63)64-9)26-39(5)58-38(4)19-15-16-20-46(67)40(6)50(71)29-44(83-56(78)32-54(74)75)27-43(66)28-45-30-53(84-57(79)33-55(76)77)59(80)62(82,86-45)34-52(73)37(3)22-23-47(68)41(7)51(72)31-49(70)36(2)21-24-48(69)42(8)60(81)85-58/h10-11,15-16,19-21,24,35-53,58-59,66-73,80,82H,12-14,17-18,22-23,25-34H2,1-9H3,(H,74,75)(H,76,77)(H3,63,64,65)/b11-10+,19-15-,20-16-,24-21-/t35-,36-,37-,38-,39-,40+,41+,42+,43-,44-,45+,46+,47-,48+,49+,50+,51-,52+,53-,58-,59+,62-/m0/s1 3D Structure for NP0017454 (Niphimycin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C62H105N3O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1228.5220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1227.72406 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(1R,3R,5S,7R,8S,9R,10Z,12Z,14S,15R,18R,19R,20Z,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5-[(2-carboxyacetyl)oxy]-3,7,9,19,23,25,27,31,33,34-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(4S,8E)-4-methyl-12-[(E)-N''-methylcarbamimidamido]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-35-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(1R,3R,5S,7R,8S,9R,10Z,12Z,14S,15R,18R,19R,20Z,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5-[(2-carboxyacetyl)oxy]-3,7,9,19,23,25,27,31,33,34-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(4S,8E)-4-methyl-12-[(E)-N''-methylcarbamimidamido]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-35-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CN=C(N)NCCC\C=C\CCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](C)[C@H](O)\C=C/[C@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@H](O)C[C@]2(O)O[C@@H](C[C@H](OC(=O)CC(O)=O)[C@H]2O)C[C@@H](O)C[C@@H](C[C@@H](O)[C@H](C)[C@H](O)\C=C/C=C\[C@@H]1C)OC(=O)CC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H105N3O21/c1-35(18-14-12-10-11-13-17-25-65-61(63)64-9)26-39(5)58-38(4)19-15-16-20-46(67)40(6)50(71)29-44(83-56(78)32-54(74)75)27-43(66)28-45-30-53(84-57(79)33-55(76)77)59(80)62(82,86-45)34-52(73)37(3)22-23-47(68)41(7)51(72)31-49(70)36(2)21-24-48(69)42(8)60(81)85-58/h10-11,15-16,19-21,24,35-53,58-59,66-73,80,82H,12-14,17-18,22-23,25-34H2,1-9H3,(H,74,75)(H,76,77)(H3,63,64,65)/b11-10+,19-15-,20-16-,24-21-/t35-,36-,37-,38-,39-,40+,41+,42+,43-,44-,45+,46+,47-,48+,49+,50+,51-,52+,53-,58-,59+,62-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LHVZFSWCVJDULO-KFANHOCHSA-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 | NPA022539 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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