Showing NP-Card for Desertomycin G (NP0019230)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:48:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:30:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019230 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Desertomycin G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Desertomycin G is found in Streptomyces. Desertomycin G was first documented in 2019 (PMID: 30759848). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0019230 (Desertomycin G)
Mrv1652307042107473D
193194 0 0 0 0 999 V2000
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13.8192 -0.0982 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2510 1.5979 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2668 2.3941 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
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20113 1 6 0 0 0
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22115 1 0 0 0 0
23116 1 0 0 0 0
24117 1 1 0 0 0
25118 1 0 0 0 0
25119 1 0 0 0 0
25120 1 0 0 0 0
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29123 1 0 0 0 0
29124 1 0 0 0 0
29125 1 0 0 0 0
30126 1 0 0 0 0
31127 1 6 0 0 0
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81192 1 0 0 0 0
81193 1 0 0 0 0
M END
3D MOL for NP0019230 (Desertomycin G)
RDKit 3D
193194 0 0 0 0 0 0 0 0999 V2000
8.2807 -4.3205 1.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2592 -3.5192 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1085 -3.2633 1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0196 -2.5114 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3818 -2.9477 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6504 -4.1991 -0.6508 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0010 -3.9746 -2.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3281 -4.9755 -0.5298 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9532 -4.8672 0.8222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4331 -6.4045 -0.8793 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3505 -6.6954 -2.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2747 -7.1384 -0.2299 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2546 -8.4292 -0.7096 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9502 -6.4937 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1263 -7.2869 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3011 -7.5482 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4570 -6.9235 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6178 -5.8661 0.4550 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8875 -6.5677 1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7520 -4.8771 0.0930 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2235 -3.6619 0.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9373 -5.3111 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6734 -4.6575 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3303 -3.3163 1.9995 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0483 -3.0564 2.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8535 -2.1966 1.1192 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1624 -2.6334 0.7731 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0596 -0.9190 1.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7861 -0.7135 3.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5267 0.0930 1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8590 0.0819 -0.2984 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1102 0.5763 -0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9492 -0.2272 -1.2955 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0264 -0.5603 -0.4808 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7393 0.4834 0.0250 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9150 0.0526 0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5023 -0.7035 1.9669 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1188 1.4396 -1.0449 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3253 2.6003 -0.9040 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8353 0.9413 -2.4453 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6761 -0.1407 -2.6859 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4087 0.4484 -2.5708 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2443 -0.3535 -3.6970 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8409 0.9401 -1.0490 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9564 0.6357 -2.3915 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0470 2.3938 -0.8192 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9839 3.2305 -2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9871 2.8555 0.1829 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5884 3.6397 1.1769 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8237 3.5372 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5769 4.8639 0.2799 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7391 5.5297 0.5818 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7167 5.7125 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0987 6.8415 0.1364 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1414 7.6022 0.6665 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1369 7.6599 -0.6599 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9590 7.2125 -2.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1886 7.7698 0.0774 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0115 8.7005 -0.5163 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8310 6.4359 0.2796 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2131 6.2504 1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 6.1844 -0.5843 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2312 7.2083 -1.5134 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3021 5.9908 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2644 5.2050 -0.6939 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5181 5.3225 -0.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7991 3.7875 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9083 2.7669 -0.7541 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1077 3.4366 -0.9791 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0038 2.1523 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6904 1.0173 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3530 0.3742 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3932 -0.5705 0.0551 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7712 0.0581 -0.2777 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8772 0.1650 -1.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8672 -0.8022 0.2611 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6157 -0.9258 1.6890 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2448 -0.2006 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8244 0.1841 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2392 0.7239 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1756 1.8572 0.1046 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2560 -1.7876 -0.6648 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5938 -3.0400 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2374 -3.8343 -0.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7414 -5.2278 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9951 -4.7304 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7839 -3.7417 2.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0141 -3.6476 2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6940 -1.5477 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5624 -2.2762 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3988 -4.8490 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3248 -2.9284 -2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7871 -4.6894 -2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1450 -4.1527 -2.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5560 -4.4794 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5241 -5.4336 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3627 -6.8260 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6108 -6.0268 -2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3758 -6.5896 -2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0386 -7.7319 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3714 -7.1823 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4200 -8.6385 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6789 -6.5392 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9035 -5.4235 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3182 -6.7676 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2818 -8.2984 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2133 -8.3297 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3053 -7.1399 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6472 -5.3473 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2989 -6.0941 2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6605 -7.6479 1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9523 -6.4729 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8757 -5.0920 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2430 -3.6027 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2868 -6.3314 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6053 -5.1613 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0835 -3.1496 2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3751 -3.9311 2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5013 -2.1361 2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1550 -2.7544 3.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2724 -1.9386 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7120 -2.5254 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3305 0.2275 3.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7100 -0.4385 3.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1644 -1.4772 3.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6916 1.0570 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7708 -0.9231 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5125 -1.2038 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0519 1.0134 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3756 0.9807 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6555 -0.5446 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4428 -0.1350 2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1586 1.7983 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7102 3.2257 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0456 1.7075 -3.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2450 -1.0048 -2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7970 1.3560 -2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4768 -0.9616 -3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7978 0.6134 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4424 1.3349 -2.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0300 2.6252 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8496 4.3049 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2101 2.9150 -2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9931 3.2474 -2.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6034 1.9412 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5523 3.6625 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9144 3.7827 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8837 2.9598 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0125 4.6449 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7263 5.8031 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3572 6.1818 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9650 5.0230 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6076 6.3471 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5728 8.1726 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5452 8.7030 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3897 8.0184 -2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9445 7.1609 -2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3544 6.3021 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0810 8.1853 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 9.3850 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0435 5.6630 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3815 6.6040 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0714 6.9008 1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3566 5.1886 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8693 5.2602 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1312 7.6244 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6958 6.9897 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1950 5.4252 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2981 5.6646 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7088 6.2426 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1774 3.6908 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1092 3.5985 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6977 2.0165 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7531 3.3464 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5267 2.6299 1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7485 0.5904 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8304 1.1281 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5292 -0.1671 -1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3173 -0.6665 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8624 1.0699 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6761 -0.4793 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0550 1.2038 -2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8924 -0.1015 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8808 -1.8237 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3961 0.0188 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9601 -0.8139 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1662 0.7578 0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9767 -0.6768 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2876 1.0479 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6705 1.0220 -1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8192 -0.0982 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2510 1.5979 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2668 2.3941 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
28 30 2 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
35 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
31 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
68 69 1 0
68 70 1 0
70 71 2 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
73 82 1 0
82 83 1 0
83 84 2 0
83 2 1 0
42 33 1 0
1 85 1 0
1 86 1 0
1 87 1 0
3 88 1 0
4 89 1 0
5 90 1 0
6 91 1 1
7 92 1 0
7 93 1 0
7 94 1 0
8 95 1 6
9 96 1 0
10 97 1 1
11 98 1 0
11 99 1 0
11100 1 0
12101 1 1
13102 1 0
14103 1 0
14104 1 0
15105 1 0
15106 1 0
16107 1 0
17108 1 0
18109 1 1
19110 1 0
19111 1 0
19112 1 0
20113 1 6
21114 1 0
22115 1 0
23116 1 0
24117 1 1
25118 1 0
25119 1 0
25120 1 0
26121 1 6
27122 1 0
29123 1 0
29124 1 0
29125 1 0
30126 1 0
31127 1 6
33128 1 6
35129 1 1
36130 1 0
36131 1 0
37132 1 0
38133 1 6
39134 1 0
40135 1 6
41136 1 0
42137 1 6
43138 1 0
44139 1 1
45140 1 0
46141 1 1
47142 1 0
47143 1 0
47144 1 0
48145 1 1
49146 1 0
50147 1 0
50148 1 0
51149 1 1
52150 1 0
53151 1 0
53152 1 0
54153 1 1
55154 1 0
56155 1 6
57156 1 0
57157 1 0
57158 1 0
58159 1 1
59160 1 0
60161 1 6
61162 1 0
61163 1 0
61164 1 0
62165 1 6
63166 1 0
64167 1 0
64168 1 0
65169 1 6
66170 1 0
67171 1 0
67172 1 0
68173 1 6
69174 1 0
70175 1 0
71176 1 0
72177 1 0
72178 1 0
73179 1 1
74180 1 1
75181 1 0
75182 1 0
75183 1 0
76184 1 6
77185 1 0
78186 1 0
78187 1 0
79188 1 0
79189 1 0
80190 1 0
80191 1 0
81192 1 0
81193 1 0
M END
3D SDF for NP0019230 (Desertomycin G)
Mrv1652307042107473D
193194 0 0 0 0 999 V2000
8.2807 -4.3205 1.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2592 -3.5192 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1085 -3.2633 1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0196 -2.5114 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3818 -2.9477 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6504 -4.1991 -0.6508 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0010 -3.9746 -2.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3281 -4.9755 -0.5298 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9532 -4.8672 0.8222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4331 -6.4045 -0.8793 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3505 -6.6954 -2.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2747 -7.1384 -0.2299 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2546 -8.4292 -0.7096 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9502 -6.4937 -0.5442 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1263 -7.2869 0.1973 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3011 -7.5482 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4570 -6.9235 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6178 -5.8661 0.4550 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8875 -6.5677 1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7520 -4.8771 0.0930 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2235 -3.6619 0.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9373 -5.3111 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6734 -4.6575 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3303 -3.3163 1.9995 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0483 -3.0564 2.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8535 -2.1966 1.1192 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1624 -2.6334 0.7731 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0596 -0.9190 1.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7861 -0.7135 3.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5267 0.0930 1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8590 0.0819 -0.2984 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1102 0.5763 -0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9492 -0.2272 -1.2955 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0264 -0.5603 -0.4808 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7393 0.4834 0.0250 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9150 0.0526 0.8752 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5023 -0.7035 1.9669 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1188 1.4396 -1.0449 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3253 2.6003 -0.9040 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8353 0.9413 -2.4453 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6761 -0.1407 -2.6859 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4087 0.4484 -2.5708 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2443 -0.3535 -3.6970 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8409 0.9401 -1.0490 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9564 0.6357 -2.3915 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0470 2.3938 -0.8192 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9839 3.2305 -2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9871 2.8555 0.1829 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5884 3.6397 1.1769 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8237 3.5372 -0.4507 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5769 4.8639 0.2799 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7391 5.5297 0.5818 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7167 5.7125 -0.6668 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0987 6.8415 0.1364 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1414 7.6022 0.6665 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1369 7.6599 -0.6599 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9590 7.2125 -2.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1886 7.7698 0.0774 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0115 8.7005 -0.5163 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8310 6.4359 0.2796 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2131 6.2504 1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 6.1844 -0.5843 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2312 7.2083 -1.5134 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3021 5.9908 0.1698 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2644 5.2050 -0.6939 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5181 5.3225 -0.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7991 3.7875 -0.7660 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9083 2.7669 -0.7541 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1077 3.4366 -0.9791 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0038 2.1523 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6904 1.0173 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3530 0.3742 -0.4780 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3932 -0.5705 0.0551 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7712 0.0581 -0.2777 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8772 0.1650 -1.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8672 -0.8022 0.2611 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6157 -0.9258 1.6890 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2448 -0.2006 0.2275 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8244 0.1841 -1.0679 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2392 0.7239 -0.7692 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1756 1.8572 0.1046 N 0 0 2 0 0 0 0 0 0 0 0 0
7.2560 -1.7876 -0.6648 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5938 -3.0400 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2374 -3.8343 -0.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7414 -5.2278 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9951 -4.7304 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7839 -3.7417 2.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0141 -3.6476 2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6940 -1.5477 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5624 -2.2762 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3988 -4.8490 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3248 -2.9284 -2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7871 -4.6894 -2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1450 -4.1527 -2.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5560 -4.4794 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5241 -5.4336 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3627 -6.8260 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6108 -6.0268 -2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3758 -6.5896 -2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0386 -7.7319 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3714 -7.1823 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4200 -8.6385 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6789 -6.5392 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9035 -5.4235 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3182 -6.7676 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2818 -8.2984 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2133 -8.3297 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3053 -7.1399 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6472 -5.3473 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2989 -6.0941 2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6605 -7.6479 1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9523 -6.4729 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8757 -5.0920 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2430 -3.6027 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2868 -6.3314 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6053 -5.1613 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0835 -3.1496 2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3751 -3.9311 2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5013 -2.1361 2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1550 -2.7544 3.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2724 -1.9386 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7120 -2.5254 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3305 0.2275 3.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7100 -0.4385 3.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1644 -1.4772 3.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6916 1.0570 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7708 -0.9231 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5125 -1.2038 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0519 1.0134 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3756 0.9807 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6555 -0.5446 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4428 -0.1350 2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1586 1.7983 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7102 3.2257 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0456 1.7075 -3.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2450 -1.0048 -2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7970 1.3560 -2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4768 -0.9616 -3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7978 0.6134 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4424 1.3349 -2.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0300 2.6252 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8496 4.3049 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2101 2.9150 -2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9931 3.2474 -2.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6034 1.9412 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5523 3.6625 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9144 3.7827 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8837 2.9598 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0125 4.6449 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7263 5.8031 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3572 6.1818 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9650 5.0230 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6076 6.3471 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5728 8.1726 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5452 8.7030 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3897 8.0184 -2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9445 7.1609 -2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3544 6.3021 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0810 8.1853 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 9.3850 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0435 5.6630 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3815 6.6040 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0714 6.9008 1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3566 5.1886 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8693 5.2602 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1312 7.6244 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6958 6.9897 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1950 5.4252 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2981 5.6646 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7088 6.2426 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1774 3.6908 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1092 3.5985 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6977 2.0165 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7531 3.3464 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5267 2.6299 1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7485 0.5904 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8304 1.1281 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5292 -0.1671 -1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3173 -0.6665 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8624 1.0699 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6761 -0.4793 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0550 1.2038 -2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8924 -0.1015 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8808 -1.8237 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3961 0.0188 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9601 -0.8139 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1662 0.7578 0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9767 -0.6768 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2876 1.0479 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6705 1.0220 -1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8192 -0.0982 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2510 1.5979 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2668 2.3941 0.0380 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
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
35 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
40 42 1 0 0 0 0
42 43 1 0 0 0 0
31 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
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
73 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
83 2 1 0 0 0 0
42 33 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
3 88 1 0 0 0 0
4 89 1 0 0 0 0
5 90 1 0 0 0 0
6 91 1 1 0 0 0
7 92 1 0 0 0 0
7 93 1 0 0 0 0
7 94 1 0 0 0 0
8 95 1 6 0 0 0
9 96 1 0 0 0 0
10 97 1 1 0 0 0
11 98 1 0 0 0 0
11 99 1 0 0 0 0
11100 1 0 0 0 0
12101 1 1 0 0 0
13102 1 0 0 0 0
14103 1 0 0 0 0
14104 1 0 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
16107 1 0 0 0 0
17108 1 0 0 0 0
18109 1 1 0 0 0
19110 1 0 0 0 0
19111 1 0 0 0 0
19112 1 0 0 0 0
20113 1 6 0 0 0
21114 1 0 0 0 0
22115 1 0 0 0 0
23116 1 0 0 0 0
24117 1 1 0 0 0
25118 1 0 0 0 0
25119 1 0 0 0 0
25120 1 0 0 0 0
26121 1 6 0 0 0
27122 1 0 0 0 0
29123 1 0 0 0 0
29124 1 0 0 0 0
29125 1 0 0 0 0
30126 1 0 0 0 0
31127 1 6 0 0 0
33128 1 6 0 0 0
35129 1 1 0 0 0
36130 1 0 0 0 0
36131 1 0 0 0 0
37132 1 0 0 0 0
38133 1 6 0 0 0
39134 1 0 0 0 0
40135 1 6 0 0 0
41136 1 0 0 0 0
42137 1 6 0 0 0
43138 1 0 0 0 0
44139 1 1 0 0 0
45140 1 0 0 0 0
46141 1 1 0 0 0
47142 1 0 0 0 0
47143 1 0 0 0 0
47144 1 0 0 0 0
48145 1 1 0 0 0
49146 1 0 0 0 0
50147 1 0 0 0 0
50148 1 0 0 0 0
51149 1 1 0 0 0
52150 1 0 0 0 0
53151 1 0 0 0 0
53152 1 0 0 0 0
54153 1 1 0 0 0
55154 1 0 0 0 0
56155 1 6 0 0 0
57156 1 0 0 0 0
57157 1 0 0 0 0
57158 1 0 0 0 0
58159 1 1 0 0 0
59160 1 0 0 0 0
60161 1 6 0 0 0
61162 1 0 0 0 0
61163 1 0 0 0 0
61164 1 0 0 0 0
62165 1 6 0 0 0
63166 1 0 0 0 0
64167 1 0 0 0 0
64168 1 0 0 0 0
65169 1 6 0 0 0
66170 1 0 0 0 0
67171 1 0 0 0 0
67172 1 0 0 0 0
68173 1 6 0 0 0
69174 1 0 0 0 0
70175 1 0 0 0 0
71176 1 0 0 0 0
72177 1 0 0 0 0
72178 1 0 0 0 0
73179 1 1 0 0 0
74180 1 1 0 0 0
75181 1 0 0 0 0
75182 1 0 0 0 0
75183 1 0 0 0 0
76184 1 6 0 0 0
77185 1 0 0 0 0
78186 1 0 0 0 0
78187 1 0 0 0 0
79188 1 0 0 0 0
79189 1 0 0 0 0
80190 1 0 0 0 0
80191 1 0 0 0 0
81192 1 0 0 0 0
81193 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019230
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@]2([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[H])[C@@]([H])(\C([H])=C([H])/[C@@]([H])(O[H])[C@]([H])(\C([H])=C([H])/C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C(\C(=O)O[C@]([H])(C([H])([H])\C([H])=C([H])/[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([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])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]2([H])O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H109NO21/c1-32-16-11-12-20-47(70)38(7)55(75)33(2)17-13-18-35(4)61(81)82-51(37(6)46(69)21-15-25-63)22-14-19-42(65)27-43(66)28-48(71)39(8)56(76)40(9)49(72)29-44(67)30-50(73)41(10)57(77)52(26-36(5)54(74)34(3)23-24-45(32)68)83-62-60(80)59(79)58(78)53(31-64)84-62/h11,13-14,16-19,23-24,26,32-34,37-60,62,64-80H,12,15,20-22,25,27-31,63H2,1-10H3/b16-11-,17-13-,19-14-,24-23-,35-18-,36-26-/t32-,33-,34+,37+,38+,39+,40-,41+,42-,43-,44+,45+,46+,47+,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58+,59-,60-,62-/m0/s1
> <INCHI_KEY>
MCROUBPJZPOSSF-QWRPZDRUSA-N
> <FORMULA>
C62H109NO21
> <MOLECULAR_WEIGHT>
1204.54
> <EXACT_MASS>
1203.749209534
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
193
> <JCHEM_AVERAGE_POLARIZABILITY>
133.1855763996257
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3Z,5Z,7S,8S,9R,10R,13Z,15S,16R,17Z,20R,21Z,23R,24S,25R,26R,28R,30S,31S,32R,33R,34S,36S,38R,39Z,42R)-42-[(2R,3R)-6-amino-3-hydroxyhexan-2-yl]-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,25,31,33-nonamethyl-23-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,5,13,17,21,39-hexaen-2-one
> <ALOGPS_LOGP>
0.43
> <JCHEM_LOGP>
-1.0247648293333333
> <ALOGPS_LOGS>
-3.89
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
13.078855682178428
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.19589170775757
> <JCHEM_PKA_STRONGEST_BASIC>
9.900425745224352
> <JCHEM_POLAR_SURFACE_AREA>
414.69000000000005
> <JCHEM_REFRACTIVITY>
322.15919999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.57e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5Z,7S,8S,9R,10R,13Z,15S,16R,17Z,20R,21Z,23R,24S,25R,26R,28R,30S,31S,32R,33R,34S,36S,38R,39Z,42R)-42-[(2R,3R)-6-amino-3-hydroxyhexan-2-yl]-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,25,31,33-nonamethyl-23-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,5,13,17,21,39-hexaen-2-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019230 (Desertomycin G)
RDKit 3D
193194 0 0 0 0 0 0 0 0999 V2000
8.2807 -4.3205 1.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2592 -3.5192 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1085 -3.2633 1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0196 -2.5114 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3818 -2.9477 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6504 -4.1991 -0.6508 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0010 -3.9746 -2.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3281 -4.9755 -0.5298 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9532 -4.8672 0.8222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4331 -6.4045 -0.8793 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3505 -6.6954 -2.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2747 -7.1384 -0.2299 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2546 -8.4292 -0.7096 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9502 -6.4937 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1263 -7.2869 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3011 -7.5482 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4570 -6.9235 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6178 -5.8661 0.4550 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8875 -6.5677 1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7520 -4.8771 0.0930 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2235 -3.6619 0.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9373 -5.3111 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0019230 (Desertomycin G)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 8.281 -4.321 1.886 0.00 0.00 C+0 HETATM 2 C UNK 0 7.259 -3.519 1.146 0.00 0.00 C+0 HETATM 3 C UNK 0 6.109 -3.263 1.730 0.00 0.00 C+0 HETATM 4 C UNK 0 5.020 -2.511 1.161 0.00 0.00 C+0 HETATM 5 C UNK 0 4.382 -2.948 0.095 0.00 0.00 C+0 HETATM 6 C UNK 0 4.650 -4.199 -0.651 0.00 0.00 C+0 HETATM 7 C UNK 0 5.001 -3.975 -2.101 0.00 0.00 C+0 HETATM 8 C UNK 0 3.328 -4.976 -0.530 0.00 0.00 C+0 HETATM 9 O UNK 0 2.953 -4.867 0.822 0.00 0.00 O+0 HETATM 10 C UNK 0 3.433 -6.404 -0.879 0.00 0.00 C+0 HETATM 11 C UNK 0 3.350 -6.695 -2.364 0.00 0.00 C+0 HETATM 12 C UNK 0 2.275 -7.138 -0.230 0.00 0.00 C+0 HETATM 13 O UNK 0 2.255 -8.429 -0.710 0.00 0.00 O+0 HETATM 14 C UNK 0 0.950 -6.494 -0.544 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.126 -7.287 0.197 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.301 -7.548 -0.646 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.457 -6.923 -0.563 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.618 -5.866 0.455 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.888 -6.568 1.761 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.752 -4.877 0.093 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.224 -3.662 0.123 0.00 0.00 O+0 HETATM 22 C UNK 0 -4.937 -5.311 0.715 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.673 -4.657 1.567 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.330 -3.316 2.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.048 -3.056 2.692 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.854 -2.197 1.119 0.00 0.00 C+0 HETATM 27 O UNK 0 -7.162 -2.633 0.773 0.00 0.00 O+0 HETATM 28 C UNK 0 -6.060 -0.919 1.859 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.786 -0.714 3.297 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.527 0.093 1.141 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.859 0.082 -0.298 0.00 0.00 C+0 HETATM 32 O UNK 0 -8.110 0.576 -0.574 0.00 0.00 O+0 HETATM 33 C UNK 0 -8.949 -0.227 -1.296 0.00 0.00 C+0 HETATM 34 O UNK 0 -10.026 -0.560 -0.481 0.00 0.00 O+0 HETATM 35 C UNK 0 -10.739 0.483 0.025 0.00 0.00 C+0 HETATM 36 C UNK 0 -11.915 0.053 0.875 0.00 0.00 C+0 HETATM 37 O UNK 0 -11.502 -0.704 1.967 0.00 0.00 O+0 HETATM 38 C UNK 0 -11.119 1.440 -1.045 0.00 0.00 C+0 HETATM 39 O UNK 0 -10.325 2.600 -0.904 0.00 0.00 O+0 HETATM 40 C UNK 0 -10.835 0.941 -2.445 0.00 0.00 C+0 HETATM 41 O UNK 0 -11.676 -0.141 -2.686 0.00 0.00 O+0 HETATM 42 C UNK 0 -9.409 0.448 -2.571 0.00 0.00 C+0 HETATM 43 O UNK 0 -9.244 -0.354 -3.697 0.00 0.00 O+0 HETATM 44 C UNK 0 -5.841 0.940 -1.049 0.00 0.00 C+0 HETATM 45 O UNK 0 -5.956 0.636 -2.392 0.00 0.00 O+0 HETATM 46 C UNK 0 -6.047 2.394 -0.819 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.984 3.231 -2.066 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.987 2.856 0.183 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.588 3.640 1.177 0.00 0.00 O+0 HETATM 50 C UNK 0 -3.824 3.537 -0.451 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.577 4.864 0.280 0.00 0.00 C+0 HETATM 52 O UNK 0 -4.739 5.530 0.582 0.00 0.00 O+0 HETATM 53 C UNK 0 -2.717 5.713 -0.667 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.099 6.841 0.136 0.00 0.00 C+0 HETATM 55 O UNK 0 -3.141 7.602 0.667 0.00 0.00 O+0 HETATM 56 C UNK 0 -1.137 7.660 -0.660 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.959 7.213 -2.076 0.00 0.00 C+0 HETATM 58 C UNK 0 0.189 7.770 0.077 0.00 0.00 C+0 HETATM 59 O UNK 0 1.012 8.700 -0.516 0.00 0.00 O+0 HETATM 60 C UNK 0 0.831 6.436 0.280 0.00 0.00 C+0 HETATM 61 C UNK 0 1.213 6.250 1.742 0.00 0.00 C+0 HETATM 62 C UNK 0 2.024 6.184 -0.584 0.00 0.00 C+0 HETATM 63 O UNK 0 2.231 7.208 -1.513 0.00 0.00 O+0 HETATM 64 C UNK 0 3.302 5.991 0.170 0.00 0.00 C+0 HETATM 65 C UNK 0 4.264 5.205 -0.694 0.00 0.00 C+0 HETATM 66 O UNK 0 5.518 5.322 -0.089 0.00 0.00 O+0 HETATM 67 C UNK 0 3.799 3.788 -0.766 0.00 0.00 C+0 HETATM 68 C UNK 0 4.908 2.767 -0.754 0.00 0.00 C+0 HETATM 69 O UNK 0 6.108 3.437 -0.979 0.00 0.00 O+0 HETATM 70 C UNK 0 5.004 2.152 0.597 0.00 0.00 C+0 HETATM 71 C UNK 0 5.690 1.017 0.721 0.00 0.00 C+0 HETATM 72 C UNK 0 6.353 0.374 -0.478 0.00 0.00 C+0 HETATM 73 C UNK 0 7.393 -0.571 0.055 0.00 0.00 C+0 HETATM 74 C UNK 0 8.771 0.058 -0.278 0.00 0.00 C+0 HETATM 75 C UNK 0 8.877 0.165 -1.782 0.00 0.00 C+0 HETATM 76 C UNK 0 9.867 -0.802 0.261 0.00 0.00 C+0 HETATM 77 O UNK 0 9.616 -0.926 1.689 0.00 0.00 O+0 HETATM 78 C UNK 0 11.245 -0.201 0.228 0.00 0.00 C+0 HETATM 79 C UNK 0 11.824 0.184 -1.068 0.00 0.00 C+0 HETATM 80 C UNK 0 13.239 0.724 -0.769 0.00 0.00 C+0 HETATM 81 N UNK 0 13.176 1.857 0.105 0.00 0.00 N+0 HETATM 82 O UNK 0 7.256 -1.788 -0.665 0.00 0.00 O+0 HETATM 83 C UNK 0 7.594 -3.040 -0.194 0.00 0.00 C+0 HETATM 84 O UNK 0 8.237 -3.834 -0.972 0.00 0.00 O+0 HETATM 85 H UNK 0 7.741 -5.228 2.292 0.00 0.00 H+0 HETATM 86 H UNK 0 8.995 -4.730 1.147 0.00 0.00 H+0 HETATM 87 H UNK 0 8.784 -3.742 2.682 0.00 0.00 H+0 HETATM 88 H UNK 0 6.014 -3.648 2.759 0.00 0.00 H+0 HETATM 89 H UNK 0 4.694 -1.548 1.641 0.00 0.00 H+0 HETATM 90 H UNK 0 3.562 -2.276 -0.257 0.00 0.00 H+0 HETATM 91 H UNK 0 5.399 -4.849 -0.216 0.00 0.00 H+0 HETATM 92 H UNK 0 5.325 -2.928 -2.282 0.00 0.00 H+0 HETATM 93 H UNK 0 5.787 -4.689 -2.418 0.00 0.00 H+0 HETATM 94 H UNK 0 4.145 -4.153 -2.776 0.00 0.00 H+0 HETATM 95 H UNK 0 2.556 -4.479 -1.135 0.00 0.00 H+0 HETATM 96 H UNK 0 3.524 -5.434 1.406 0.00 0.00 H+0 HETATM 97 H UNK 0 4.363 -6.826 -0.433 0.00 0.00 H+0 HETATM 98 H UNK 0 2.611 -6.027 -2.853 0.00 0.00 H+0 HETATM 99 H UNK 0 4.376 -6.590 -2.800 0.00 0.00 H+0 HETATM 100 H UNK 0 3.039 -7.732 -2.571 0.00 0.00 H+0 HETATM 101 H UNK 0 2.371 -7.182 0.876 0.00 0.00 H+0 HETATM 102 H UNK 0 1.420 -8.639 -1.176 0.00 0.00 H+0 HETATM 103 H UNK 0 0.679 -6.539 -1.614 0.00 0.00 H+0 HETATM 104 H UNK 0 0.904 -5.423 -0.259 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.318 -6.768 1.133 0.00 0.00 H+0 HETATM 106 H UNK 0 0.282 -8.298 0.494 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.213 -8.330 -1.414 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.305 -7.140 -1.201 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.647 -5.347 0.540 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.299 -6.094 2.600 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.660 -7.648 1.736 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.952 -6.473 2.089 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.876 -5.092 -1.034 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.243 -3.603 0.238 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.287 -6.331 0.449 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.605 -5.161 1.970 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.083 -3.150 2.869 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.375 -3.931 2.806 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.501 -2.136 2.319 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.155 -2.754 3.789 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.272 -1.939 0.253 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.712 -2.525 1.581 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.330 0.228 3.618 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.710 -0.439 3.481 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.164 -1.477 3.973 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.692 1.057 1.657 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.771 -0.923 -0.754 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.512 -1.204 -1.599 0.00 0.00 H+0 HETATM 129 H UNK 0 -10.052 1.013 0.747 0.00 0.00 H+0 HETATM 130 H UNK 0 -12.376 0.981 1.274 0.00 0.00 H+0 HETATM 131 H UNK 0 -12.656 -0.545 0.319 0.00 0.00 H+0 HETATM 132 H UNK 0 -11.443 -0.135 2.775 0.00 0.00 H+0 HETATM 133 H UNK 0 -12.159 1.798 -0.936 0.00 0.00 H+0 HETATM 134 H UNK 0 -10.710 3.226 -0.258 0.00 0.00 H+0 HETATM 135 H UNK 0 -11.046 1.708 -3.210 0.00 0.00 H+0 HETATM 136 H UNK 0 -11.245 -1.005 -2.554 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.797 1.356 -2.728 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.477 -0.962 -3.552 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.798 0.613 -0.763 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.442 1.335 -2.878 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.030 2.625 -0.342 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.850 4.305 -1.759 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.210 2.915 -2.785 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.993 3.247 -2.578 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.603 1.941 0.715 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.552 3.663 1.017 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.914 3.783 -1.507 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.884 2.960 -0.312 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.013 4.645 1.192 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.726 5.803 1.529 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.357 6.182 -1.429 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.965 5.023 -1.098 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.608 6.347 1.020 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.573 8.173 -0.006 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.545 8.703 -0.691 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.390 8.018 -2.611 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.944 7.161 -2.550 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.354 6.302 -2.176 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.081 8.185 1.091 0.00 0.00 H+0 HETATM 160 H UNK 0 0.567 9.385 -1.050 0.00 0.00 H+0 HETATM 161 H UNK 0 0.044 5.663 0.042 0.00 0.00 H+0 HETATM 162 H UNK 0 0.382 6.604 2.402 0.00 0.00 H+0 HETATM 163 H UNK 0 2.071 6.901 1.959 0.00 0.00 H+0 HETATM 164 H UNK 0 1.357 5.189 1.955 0.00 0.00 H+0 HETATM 165 H UNK 0 1.869 5.260 -1.214 0.00 0.00 H+0 HETATM 166 H UNK 0 3.131 7.624 -1.414 0.00 0.00 H+0 HETATM 167 H UNK 0 3.696 6.990 0.440 0.00 0.00 H+0 HETATM 168 H UNK 0 3.195 5.425 1.114 0.00 0.00 H+0 HETATM 169 H UNK 0 4.298 5.665 -1.712 0.00 0.00 H+0 HETATM 170 H UNK 0 5.709 6.243 0.193 0.00 0.00 H+0 HETATM 171 H UNK 0 3.177 3.691 -1.689 0.00 0.00 H+0 HETATM 172 H UNK 0 3.109 3.599 0.084 0.00 0.00 H+0 HETATM 173 H UNK 0 4.698 2.017 -1.540 0.00 0.00 H+0 HETATM 174 H UNK 0 6.753 3.346 -0.211 0.00 0.00 H+0 HETATM 175 H UNK 0 4.527 2.630 1.421 0.00 0.00 H+0 HETATM 176 H UNK 0 5.749 0.590 1.716 0.00 0.00 H+0 HETATM 177 H UNK 0 6.830 1.128 -1.107 0.00 0.00 H+0 HETATM 178 H UNK 0 5.529 -0.167 -1.010 0.00 0.00 H+0 HETATM 179 H UNK 0 7.317 -0.667 1.133 0.00 0.00 H+0 HETATM 180 H UNK 0 8.862 1.070 0.144 0.00 0.00 H+0 HETATM 181 H UNK 0 9.676 -0.479 -2.129 0.00 0.00 H+0 HETATM 182 H UNK 0 9.055 1.204 -2.088 0.00 0.00 H+0 HETATM 183 H UNK 0 7.892 -0.102 -2.262 0.00 0.00 H+0 HETATM 184 H UNK 0 9.881 -1.824 -0.151 0.00 0.00 H+0 HETATM 185 H UNK 0 9.396 0.019 1.939 0.00 0.00 H+0 HETATM 186 H UNK 0 11.960 -0.814 0.835 0.00 0.00 H+0 HETATM 187 H UNK 0 11.166 0.758 0.842 0.00 0.00 H+0 HETATM 188 H UNK 0 11.977 -0.677 -1.713 0.00 0.00 H+0 HETATM 189 H UNK 0 11.288 1.048 -1.526 0.00 0.00 H+0 HETATM 190 H UNK 0 13.671 1.022 -1.733 0.00 0.00 H+0 HETATM 191 H UNK 0 13.819 -0.098 -0.307 0.00 0.00 H+0 HETATM 192 H UNK 0 13.251 1.598 1.130 0.00 0.00 H+0 HETATM 193 H UNK 0 12.267 2.394 0.038 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 83 CONECT 3 2 4 88 CONECT 4 3 5 89 CONECT 5 4 6 90 CONECT 6 5 7 8 91 CONECT 7 6 92 93 94 CONECT 8 6 9 10 95 CONECT 9 8 96 CONECT 10 8 11 12 97 CONECT 11 10 98 99 100 CONECT 12 10 13 14 101 CONECT 13 12 102 CONECT 14 12 15 103 104 CONECT 15 14 16 105 106 CONECT 16 15 17 107 CONECT 17 16 18 108 CONECT 18 17 19 20 109 CONECT 19 18 110 111 112 CONECT 20 18 21 22 113 CONECT 21 20 114 CONECT 22 20 23 115 CONECT 23 22 24 116 CONECT 24 23 25 26 117 CONECT 25 24 118 119 120 CONECT 26 24 27 28 121 CONECT 27 26 122 CONECT 28 26 29 30 CONECT 29 28 123 124 125 CONECT 30 28 31 126 CONECT 31 30 32 44 127 CONECT 32 31 33 CONECT 33 32 34 42 128 CONECT 34 33 35 CONECT 35 34 36 38 129 CONECT 36 35 37 130 131 CONECT 37 36 132 CONECT 38 35 39 40 133 CONECT 39 38 134 CONECT 40 38 41 42 135 CONECT 41 40 136 CONECT 42 40 43 33 137 CONECT 43 42 138 CONECT 44 31 45 46 139 CONECT 45 44 140 CONECT 46 44 47 48 141 CONECT 47 46 142 143 144 CONECT 48 46 49 50 145 CONECT 49 48 146 CONECT 50 48 51 147 148 CONECT 51 50 52 53 149 CONECT 52 51 150 CONECT 53 51 54 151 152 CONECT 54 53 55 56 153 CONECT 55 54 154 CONECT 56 54 57 58 155 CONECT 57 56 156 157 158 CONECT 58 56 59 60 159 CONECT 59 58 160 CONECT 60 58 61 62 161 CONECT 61 60 162 163 164 CONECT 62 60 63 64 165 CONECT 63 62 166 CONECT 64 62 65 167 168 CONECT 65 64 66 67 169 CONECT 66 65 170 CONECT 67 65 68 171 172 CONECT 68 67 69 70 173 CONECT 69 68 174 CONECT 70 68 71 175 CONECT 71 70 72 176 CONECT 72 71 73 177 178 CONECT 73 72 74 82 179 CONECT 74 73 75 76 180 CONECT 75 74 181 182 183 CONECT 76 74 77 78 184 CONECT 77 76 185 CONECT 78 76 79 186 187 CONECT 79 78 80 188 189 CONECT 80 79 81 190 191 CONECT 81 80 192 193 CONECT 82 73 83 CONECT 83 82 84 2 CONECT 84 83 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 3 CONECT 89 4 CONECT 90 5 CONECT 91 6 CONECT 92 7 CONECT 93 7 CONECT 94 7 CONECT 95 8 CONECT 96 9 CONECT 97 10 CONECT 98 11 CONECT 99 11 CONECT 100 11 CONECT 101 12 CONECT 102 13 CONECT 103 14 CONECT 104 14 CONECT 105 15 CONECT 106 15 CONECT 107 16 CONECT 108 17 CONECT 109 18 CONECT 110 19 CONECT 111 19 CONECT 112 19 CONECT 113 20 CONECT 114 21 CONECT 115 22 CONECT 116 23 CONECT 117 24 CONECT 118 25 CONECT 119 25 CONECT 120 25 CONECT 121 26 CONECT 122 27 CONECT 123 29 CONECT 124 29 CONECT 125 29 CONECT 126 30 CONECT 127 31 CONECT 128 33 CONECT 129 35 CONECT 130 36 CONECT 131 36 CONECT 132 37 CONECT 133 38 CONECT 134 39 CONECT 135 40 CONECT 136 41 CONECT 137 42 CONECT 138 43 CONECT 139 44 CONECT 140 45 CONECT 141 46 CONECT 142 47 CONECT 143 47 CONECT 144 47 CONECT 145 48 CONECT 146 49 CONECT 147 50 CONECT 148 50 CONECT 149 51 CONECT 150 52 CONECT 151 53 CONECT 152 53 CONECT 153 54 CONECT 154 55 CONECT 155 56 CONECT 156 57 CONECT 157 57 CONECT 158 57 CONECT 159 58 CONECT 160 59 CONECT 161 60 CONECT 162 61 CONECT 163 61 CONECT 164 61 CONECT 165 62 CONECT 166 63 CONECT 167 64 CONECT 168 64 CONECT 169 65 CONECT 170 66 CONECT 171 67 CONECT 172 67 CONECT 173 68 CONECT 174 69 CONECT 175 70 CONECT 176 71 CONECT 177 72 CONECT 178 72 CONECT 179 73 CONECT 180 74 CONECT 181 75 CONECT 182 75 CONECT 183 75 CONECT 184 76 CONECT 185 77 CONECT 186 78 CONECT 187 78 CONECT 188 79 CONECT 189 79 CONECT 190 80 CONECT 191 80 CONECT 192 81 CONECT 193 81 MASTER 0 0 0 0 0 0 0 0 193 0 388 0 END SMILES for NP0019230 (Desertomycin G)[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@]2([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[H])[C@@]([H])(\C([H])=C([H])/[C@@]([H])(O[H])[C@]([H])(\C([H])=C([H])/C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C(\C(=O)O[C@]([H])(C([H])([H])\C([H])=C([H])/[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([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])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]2([H])O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0019230 (Desertomycin G)InChI=1S/C62H109NO21/c1-32-16-11-12-20-47(70)38(7)55(75)33(2)17-13-18-35(4)61(81)82-51(37(6)46(69)21-15-25-63)22-14-19-42(65)27-43(66)28-48(71)39(8)56(76)40(9)49(72)29-44(67)30-50(73)41(10)57(77)52(26-36(5)54(74)34(3)23-24-45(32)68)83-62-60(80)59(79)58(78)53(31-64)84-62/h11,13-14,16-19,23-24,26,32-34,37-60,62,64-80H,12,15,20-22,25,27-31,63H2,1-10H3/b16-11-,17-13-,19-14-,24-23-,35-18-,36-26-/t32-,33-,34+,37+,38+,39+,40-,41+,42-,43-,44+,45+,46+,47+,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58+,59-,60-,62-/m0/s1 3D Structure for NP0019230 (Desertomycin G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C62H109NO21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1204.5400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1203.74921 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3Z,5Z,7S,8S,9R,10R,13Z,15S,16R,17Z,20R,21Z,23R,24S,25R,26R,28R,30S,31S,32R,33R,34S,36S,38R,39Z,42R)-42-[(2R,3R)-6-amino-3-hydroxyhexan-2-yl]-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,25,31,33-nonamethyl-23-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,5,13,17,21,39-hexaen-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3Z,5Z,7S,8S,9R,10R,13Z,15S,16R,17Z,20R,21Z,23R,24S,25R,26R,28R,30S,31S,32R,33R,34S,36S,38R,39Z,42R)-42-[(2R,3R)-6-amino-3-hydroxyhexan-2-yl]-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,25,31,33-nonamethyl-23-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,5,13,17,21,39-hexaen-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C(O)CCCN)C1CC=CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)C(C)C(O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C=C(C)C(O)C(C)C=CC(O)C(C)C=CCCC(O)C(C)C(O)C(C)C=CC=C(C)C(=O)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H109NO21/c1-32-16-11-12-20-47(70)38(7)55(75)33(2)17-13-18-35(4)61(81)82-51(37(6)46(69)21-15-25-63)22-14-19-42(65)27-43(66)28-48(71)39(8)56(76)40(9)49(72)29-44(67)30-50(73)41(10)57(77)52(26-36(5)54(74)34(3)23-24-45(32)68)83-62-60(80)59(79)58(78)53(31-64)84-62/h11,13-14,16-19,23-24,26,32-34,37-60,62,64-80H,12,15,20-22,25,27-31,63H2,1-10H3/b16-11-,17-13-,19-14-,24-23-,35-18-,36-26-/t32?,33?,34?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53-,54?,55?,56?,57?,58-,59+,60+,62+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MCROUBPJZPOSSF-QWRPZDRUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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