Showing NP-Card for Cosmomycin D (NP0027301)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 18:57:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:53:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0027301 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cosmomycin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cosmomycin D is found in Streptomyces cyaneus, Streptomyces olindensis, Streptomyces olindensis ICB20 and Streptomyces violaceus. It was first documented in 2004 (Furlam, R. L. A., et al.). Based on a literature review very few articles have been published on (7R,8R,10S)-10-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5S,6S)-4-hydroxy-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2S,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5S,6S)-4-hydroxy-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0027301 (Cosmomycin D)
Mrv1652306192120573D
172181 0 0 0 0 999 V2000
-5.5010 3.9863 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9692 3.1719 0.3919 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4449 3.3092 0.1437 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1804 4.7120 -0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6372 2.7362 1.3248 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1248 2.8593 1.1009 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7564 4.2354 1.3016 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1881 4.4733 2.5919 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5562 5.8081 2.5199 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6350 6.5283 3.8862 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7773 7.4929 3.9380 N 0 0 1 0 0 0 0 0 0 0 0 0
1.7645 8.4301 2.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7645 8.2765 5.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6264 5.4474 5.0111 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7114 4.5294 4.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5418 4.3272 5.9375 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4058 3.0984 5.6934 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3066 3.2943 4.4756 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5643 2.6552 4.7375 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5076 4.7813 4.1164 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7227 4.9771 3.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5389 4.8199 1.9614 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7812 5.3907 1.2633 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9277 4.8386 -0.1472 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8735 3.3047 -0.1598 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9361 2.9225 -1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4481 2.7396 1.2097 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1010 1.2569 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2815 3.4536 1.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4974 5.6534 5.3889 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7416 5.4961 6.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3424 5.4689 6.2249 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7263 4.6862 4.9126 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7207 3.3099 5.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2158 4.5476 3.5696 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6511 2.5477 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7245 2.3698 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5650 2.3362 0.5241 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2084 2.2138 -1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3228 2.2927 -2.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0465 2.4808 -2.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9391 2.5957 -3.7395 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5551 2.5469 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 2.5181 -1.1440 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4073 1.1368 -0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8013 0.4408 -2.0971 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7597 -1.0565 -1.7805 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6627 -1.8943 -2.7174 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1792 -3.3058 -2.8293 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.0136 -3.9405 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0930 -4.1300 -3.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7941 -1.1296 -4.0701 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4740 -0.9037 -4.5910 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3053 -1.2336 -5.9638 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0099 -0.5966 -6.4443 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8162 -1.1276 -5.6553 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3222 -1.1711 -6.5295 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0767 -2.5096 -5.0253 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1729 -3.2070 -4.8858 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6947 -3.1673 -3.5558 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0119 -3.9530 -3.5765 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9605 -3.5546 -2.4439 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1836 -2.9678 -1.2734 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3369 -3.9919 -0.7446 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3587 -1.7488 -1.7574 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1354 -1.4580 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9579 -1.8295 -3.1399 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0737 -3.3238 -5.8743 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4923 -3.8447 -7.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3039 -2.6422 -6.1715 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4918 0.2308 -3.7596 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3044 1.2893 -4.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1191 0.7998 -2.4897 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 2.1402 -4.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0960 2.4322 -5.2632 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1807 1.6097 -4.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5433 1.1770 -5.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8012 0.6196 -6.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6959 0.5031 -4.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3406 0.9562 -3.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2874 0.7797 -2.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0766 1.5125 -3.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6429 1.9647 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4500 2.1254 -1.2223 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5910 3.8941 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0976 3.6302 2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2620 5.0488 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5034 3.5131 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2427 2.1214 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2752 4.8885 0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9020 3.2659 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8945 1.6806 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6173 2.1932 1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5139 3.6660 2.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0622 6.4703 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5544 5.6108 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2898 7.1146 3.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8208 8.9836 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9373 7.9156 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5813 9.1559 2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8904 7.6477 6.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6056 8.9797 5.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8374 8.8501 5.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6872 5.8934 6.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9109 4.1377 6.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0099 2.8883 6.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7734 2.2184 5.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8710 2.7729 3.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1948 3.0855 4.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6576 5.1106 3.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6674 5.4014 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6828 5.1504 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7315 6.4860 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1434 5.2635 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8820 5.1741 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8447 2.8900 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0414 3.0782 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2470 2.8753 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8501 0.8985 2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2205 1.0634 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9399 0.6659 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4858 6.7032 5.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8048 4.4977 6.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6596 5.6908 5.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6995 6.1988 7.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4837 5.2943 5.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7206 2.8648 5.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4228 3.3716 6.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0511 2.6173 5.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4938 2.2759 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4413 2.6160 -4.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6102 2.9450 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0939 0.6645 -2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0656 -1.2280 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7129 -1.3773 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6655 -1.9268 -2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9409 -3.9236 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2223 -3.4602 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6993 -4.9849 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1575 -3.7839 -4.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7274 -5.1619 -3.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1040 -4.1499 -3.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4112 -1.6714 -4.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1359 -0.8163 -6.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8758 -0.7886 -7.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0530 0.4927 -6.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5594 -0.4251 -4.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9236 -1.8244 -6.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5407 -2.3632 -4.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0344 -3.6430 -2.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5311 -3.8110 -4.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7832 -5.0250 -3.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5368 -4.4334 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6765 -2.8102 -2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8540 -2.6569 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9130 -4.6834 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0166 -0.8746 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5900 -2.2768 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3853 -0.5694 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4166 -1.2907 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3488 -4.2143 -5.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2375 -4.4538 -7.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6041 -4.4612 -7.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2297 -3.0301 -7.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5676 0.0353 -3.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8577 2.1980 -4.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6640 0.9336 -5.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2558 1.5855 -4.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8361 1.2415 -6.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0774 0.2660 -7.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6764 0.0612 -5.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 1.5079 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
14 10 1 0 0 0 0
10 9 1 0 0 0 0
9 8 1 0 0 0 0
8 35 1 0 0 0 0
35 33 1 0 0 0 0
33 14 1 0 0 0 0
8 7 1 0 0 0 0
10 11 1 0 0 0 0
63 65 1 0 0 0 0
63 64 1 0 0 0 0
78 79 2 0 0 0 0
25 24 1 0 0 0 0
79 80 1 0 0 0 0
80 82 2 0 0 0 0
24 23 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
76 82 1 0 0 0 0
23 22 1 0 0 0 0
22 29 1 0 0 0 0
29 27 1 0 0 0 0
27 25 1 0 0 0 0
76 74 1 0 0 0 0
82 83 1 0 0 0 0
83 39 1 0 0 0 0
40 74 1 0 0 0 0
40 39 2 0 0 0 0
22 21 1 0 0 0 0
40 41 1 0 0 0 0
39 37 1 0 0 0 0
37 36 2 0 0 0 0
43 41 2 0 0 0 0
43 36 1 0 0 0 0
68 70 1 0 0 0 0
70 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 58 1 0 0 0 0
58 68 1 0 0 0 0
43 44 1 0 0 0 0
36 6 1 0 0 0 0
6 5 1 0 0 0 0
5 3 1 0 0 0 0
3 44 1 0 0 0 0
58 59 1 0 0 0 0
74 75 2 0 0 0 0
83 84 2 0 0 0 0
20 18 1 0 0 0 0
41 42 1 0 0 0 0
18 17 1 0 0 0 0
37 38 1 0 0 0 0
17 16 1 0 0 0 0
80 81 1 0 0 0 0
6 7 1 0 0 0 0
16 32 1 0 0 0 0
3 4 1 6 0 0 0
32 30 1 0 0 0 0
44 45 1 0 0 0 0
30 20 1 0 0 0 0
3 2 1 0 0 0 0
2 1 1 0 0 0 0
16 15 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
18 19 1 0 0 0 0
65 67 1 0 0 0 0
67 60 1 0 0 0 0
60 61 1 0 0 0 0
71 73 1 0 0 0 0
73 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 52 1 0 0 0 0
52 71 1 0 0 0 0
52 53 1 0 0 0 0
61 62 1 0 0 0 0
49 50 1 0 0 0 0
62 63 1 0 0 0 0
49 51 1 0 0 0 0
65 66 1 0 0 0 0
60 59 1 0 0 0 0
68 69 1 0 0 0 0
56 57 1 0 0 0 0
54 53 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
30 31 1 0 0 0 0
20 21 1 0 0 0 0
33 34 1 0 0 0 0
14 15 1 0 0 0 0
71 72 1 0 0 0 0
48 49 1 0 0 0 0
46 45 1 0 0 0 0
64156 1 0 0 0 0
66158 1 0 0 0 0
66159 1 0 0 0 0
66160 1 0 0 0 0
65157 1 6 0 0 0
61151 1 0 0 0 0
61152 1 0 0 0 0
63155 1 1 0 0 0
60150 1 1 0 0 0
62153 1 0 0 0 0
62154 1 0 0 0 0
69162 1 0 0 0 0
69163 1 0 0 0 0
69164 1 0 0 0 0
68161 1 1 0 0 0
55145 1 0 0 0 0
55146 1 0 0 0 0
58149 1 1 0 0 0
54144 1 6 0 0 0
57148 1 0 0 0 0
56147 1 1 0 0 0
26117 1 0 0 0 0
25116 1 6 0 0 0
22111 1 6 0 0 0
28119 1 0 0 0 0
28120 1 0 0 0 0
28121 1 0 0 0 0
27118 1 1 0 0 0
23112 1 0 0 0 0
23113 1 0 0 0 0
24114 1 0 0 0 0
24115 1 0 0 0 0
20110 1 6 0 0 0
16105 1 1 0 0 0
31123 1 0 0 0 0
31124 1 0 0 0 0
31125 1 0 0 0 0
30122 1 6 0 0 0
17106 1 0 0 0 0
17107 1 0 0 0 0
18108 1 6 0 0 0
19109 1 0 0 0 0
14104 1 1 0 0 0
8 94 1 1 0 0 0
34127 1 0 0 0 0
34128 1 0 0 0 0
34129 1 0 0 0 0
33126 1 1 0 0 0
9 95 1 0 0 0 0
9 96 1 0 0 0 0
10 97 1 1 0 0 0
78170 1 0 0 0 0
79171 1 0 0 0 0
77169 1 0 0 0 0
6 93 1 1 0 0 0
5 91 1 0 0 0 0
5 92 1 0 0 0 0
44132 1 6 0 0 0
42131 1 0 0 0 0
38130 1 0 0 0 0
81172 1 0 0 0 0
4 90 1 0 0 0 0
2 88 1 0 0 0 0
2 89 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
12 98 1 0 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
13101 1 0 0 0 0
13102 1 0 0 0 0
13103 1 0 0 0 0
72166 1 0 0 0 0
72167 1 0 0 0 0
72168 1 0 0 0 0
71165 1 1 0 0 0
47134 1 0 0 0 0
47135 1 0 0 0 0
52143 1 6 0 0 0
46133 1 6 0 0 0
48136 1 1 0 0 0
50137 1 0 0 0 0
50138 1 0 0 0 0
50139 1 0 0 0 0
51140 1 0 0 0 0
51141 1 0 0 0 0
51142 1 0 0 0 0
M END
3D MOL for NP0027301 (Cosmomycin D)
RDKit 3D
172181 0 0 0 0 0 0 0 0999 V2000
-5.5010 3.9863 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9692 3.1719 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4449 3.3092 0.1437 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1804 4.7120 -0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6372 2.7362 1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1248 2.8593 1.1009 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7564 4.2354 1.3016 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1881 4.4733 2.5919 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5562 5.8081 2.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6350 6.5283 3.8862 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7773 7.4929 3.9380 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7645 8.4301 2.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7645 8.2765 5.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6264 5.4474 5.0111 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7114 4.5294 4.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5418 4.3272 5.9375 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4058 3.0984 5.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3066 3.2943 4.4756 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5643 2.6552 4.7375 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5076 4.7813 4.1164 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7227 4.9771 3.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5389 4.8199 1.9614 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7812 5.3907 1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9277 4.8386 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8735 3.3047 -0.1598 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9361 2.9225 -1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4481 2.7396 1.2097 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1010 1.2569 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2815 3.4536 1.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4974 5.6534 5.3889 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7416 5.4961 6.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3424 5.4689 6.2249 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.7245 2.3698 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5650 2.3362 0.5241 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2084 2.2138 -1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3228 2.2927 -2.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6627 -1.8943 -2.7174 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1792 -3.3058 -2.8293 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0136 -3.9405 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0930 -4.1300 -3.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7941 -1.1296 -4.0701 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4740 -0.9037 -4.5910 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3053 -1.2336 -5.9638 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0099 -0.5966 -6.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8162 -1.1276 -5.6553 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3222 -1.1711 -6.5295 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0767 -2.5096 -5.0253 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1729 -3.2070 -4.8858 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6947 -3.1673 -3.5558 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0119 -3.9530 -3.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9605 -3.5546 -2.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1836 -2.9678 -1.2734 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3369 -3.9919 -0.7446 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3587 -1.7488 -1.7574 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1354 -1.4580 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0737 -3.3238 -5.8743 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.8250 2.1402 -4.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1807 1.6097 -4.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5433 1.1770 -5.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8012 0.6196 -6.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6959 0.5031 -4.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3406 0.9562 -3.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2874 0.7797 -2.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0766 1.5125 -3.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6429 1.9647 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4500 2.1254 -1.2223 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5910 3.8941 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5139 3.6660 2.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0622 6.4703 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5544 5.6108 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8208 8.9836 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9373 7.9156 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5813 9.1559 2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8904 7.6477 6.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6056 8.9797 5.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8374 8.8501 5.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6872 5.8934 6.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9109 4.1377 6.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0099 2.8883 6.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7734 2.2184 5.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8710 2.7729 3.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1948 3.0855 4.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6576 5.1106 3.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6674 5.4014 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6828 5.1504 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7315 6.4860 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1434 5.2635 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8820 5.1741 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8447 2.8900 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0414 3.0782 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2470 2.8753 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8501 0.8985 2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2205 1.0634 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9399 0.6659 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4858 6.7032 5.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8048 4.4977 6.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6596 5.6908 5.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6995 6.1988 7.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4837 5.2943 5.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7206 2.8648 5.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4228 3.3716 6.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4938 2.2759 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4413 2.6160 -4.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0656 -1.2280 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7129 -1.3773 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6655 -1.9268 -2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9409 -3.9236 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2223 -3.4602 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6993 -4.9849 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1575 -3.7839 -4.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7274 -5.1619 -3.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1040 -4.1499 -3.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4112 -1.6714 -4.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1359 -0.8163 -6.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0530 0.4927 -6.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5594 -0.4251 -4.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9236 -1.8244 -6.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5407 -2.3632 -4.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5311 -3.8110 -4.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7832 -5.0250 -3.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5368 -4.4334 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6765 -2.8102 -2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4166 -1.2907 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6041 -4.4612 -7.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2297 -3.0301 -7.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5676 0.0353 -3.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8577 2.1980 -4.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2558 1.5855 -4.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8361 1.2415 -6.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0774 0.2660 -7.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6764 0.0612 -5.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 1.5079 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
14 10 1 0
10 9 1 0
9 8 1 0
8 35 1 0
35 33 1 0
33 14 1 0
8 7 1 0
10 11 1 0
63 65 1 0
63 64 1 0
78 79 2 0
25 24 1 0
79 80 1 0
80 82 2 0
24 23 1 0
76 77 2 0
77 78 1 0
76 82 1 0
23 22 1 0
22 29 1 0
29 27 1 0
27 25 1 0
76 74 1 0
82 83 1 0
83 39 1 0
40 74 1 0
40 39 2 0
22 21 1 0
40 41 1 0
39 37 1 0
37 36 2 0
43 41 2 0
43 36 1 0
68 70 1 0
70 54 1 0
54 55 1 0
55 56 1 0
56 58 1 0
58 68 1 0
43 44 1 0
36 6 1 0
6 5 1 0
5 3 1 0
3 44 1 0
58 59 1 0
74 75 2 0
83 84 2 0
20 18 1 0
41 42 1 0
18 17 1 0
37 38 1 0
17 16 1 0
80 81 1 0
6 7 1 0
16 32 1 0
3 4 1 6
32 30 1 0
44 45 1 0
30 20 1 0
3 2 1 0
2 1 1 0
16 15 1 0
11 12 1 0
11 13 1 0
18 19 1 0
65 67 1 0
67 60 1 0
60 61 1 0
71 73 1 0
73 46 1 0
46 47 1 0
47 48 1 0
48 52 1 0
52 71 1 0
52 53 1 0
61 62 1 0
49 50 1 0
62 63 1 0
49 51 1 0
65 66 1 0
60 59 1 0
68 69 1 0
56 57 1 0
54 53 1 0
25 26 1 0
27 28 1 0
30 31 1 0
20 21 1 0
33 34 1 0
14 15 1 0
71 72 1 0
48 49 1 0
46 45 1 0
64156 1 0
66158 1 0
66159 1 0
66160 1 0
65157 1 6
61151 1 0
61152 1 0
63155 1 1
60150 1 1
62153 1 0
62154 1 0
69162 1 0
69163 1 0
69164 1 0
68161 1 1
55145 1 0
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22111 1 6
28119 1 0
28120 1 0
28121 1 0
27118 1 1
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24115 1 0
20110 1 6
16105 1 1
31123 1 0
31124 1 0
31125 1 0
30122 1 6
17106 1 0
17107 1 0
18108 1 6
19109 1 0
14104 1 1
8 94 1 1
34127 1 0
34128 1 0
34129 1 0
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9 95 1 0
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79171 1 0
77169 1 0
6 93 1 1
5 91 1 0
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42131 1 0
38130 1 0
81172 1 0
4 90 1 0
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12 98 1 0
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12100 1 0
13101 1 0
13102 1 0
13103 1 0
72166 1 0
72167 1 0
72168 1 0
71165 1 1
47134 1 0
47135 1 0
52143 1 6
46133 1 6
48136 1 1
50137 1 0
50138 1 0
50139 1 0
51140 1 0
51141 1 0
51142 1 0
M END
3D SDF for NP0027301 (Cosmomycin D)
Mrv1652306192120573D
172181 0 0 0 0 999 V2000
-5.5010 3.9863 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9692 3.1719 0.3919 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4449 3.3092 0.1437 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1804 4.7120 -0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6372 2.7362 1.3248 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1248 2.8593 1.1009 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7564 4.2354 1.3016 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1881 4.4733 2.5919 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5562 5.8081 2.5199 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6350 6.5283 3.8862 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7773 7.4929 3.9380 N 0 0 1 0 0 0 0 0 0 0 0 0
1.7645 8.4301 2.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7645 8.2765 5.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6264 5.4474 5.0111 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7114 4.5294 4.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5418 4.3272 5.9375 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4058 3.0984 5.6934 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3066 3.2943 4.4756 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5643 2.6552 4.7375 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5076 4.7813 4.1164 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7227 4.9771 3.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5389 4.8199 1.9614 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7812 5.3907 1.2633 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9277 4.8386 -0.1472 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8735 3.3047 -0.1598 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9361 2.9225 -1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4481 2.7396 1.2097 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1010 1.2569 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2815 3.4536 1.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4974 5.6534 5.3889 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7416 5.4961 6.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3424 5.4689 6.2249 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7263 4.6862 4.9126 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7207 3.3099 5.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2158 4.5476 3.5696 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6511 2.5477 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7245 2.3698 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5650 2.3362 0.5241 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2084 2.2138 -1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3228 2.2927 -2.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0465 2.4808 -2.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9391 2.5957 -3.7395 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5551 2.5469 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 2.5181 -1.1440 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4073 1.1368 -0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8013 0.4408 -2.0971 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7597 -1.0565 -1.7805 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6627 -1.8943 -2.7174 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1792 -3.3058 -2.8293 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.0136 -3.9405 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0930 -4.1300 -3.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7941 -1.1296 -4.0701 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4740 -0.9037 -4.5910 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3053 -1.2336 -5.9638 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0099 -0.5966 -6.4443 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8162 -1.1276 -5.6553 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3222 -1.1711 -6.5295 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0767 -2.5096 -5.0253 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1729 -3.2070 -4.8858 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6947 -3.1673 -3.5558 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0119 -3.9530 -3.5765 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9605 -3.5546 -2.4439 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1836 -2.9678 -1.2734 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3369 -3.9919 -0.7446 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3587 -1.7488 -1.7574 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1354 -1.4580 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9579 -1.8295 -3.1399 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0737 -3.3238 -5.8743 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4923 -3.8447 -7.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3039 -2.6422 -6.1715 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4918 0.2308 -3.7596 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3044 1.2893 -4.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1191 0.7998 -2.4897 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 2.1402 -4.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0960 2.4322 -5.2632 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1807 1.6097 -4.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5433 1.1770 -5.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8012 0.6196 -6.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6959 0.5031 -4.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3406 0.9562 -3.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2874 0.7797 -2.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0766 1.5125 -3.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6429 1.9647 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4500 2.1254 -1.2223 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5910 3.8941 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0976 3.6302 2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2620 5.0488 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5034 3.5131 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2427 2.1214 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2752 4.8885 0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9020 3.2659 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8945 1.6806 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6173 2.1932 1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5139 3.6660 2.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0622 6.4703 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5544 5.6108 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2898 7.1146 3.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8208 8.9836 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9373 7.9156 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5813 9.1559 2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8904 7.6477 6.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6056 8.9797 5.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8374 8.8501 5.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6872 5.8934 6.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9109 4.1377 6.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0099 2.8883 6.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7734 2.2184 5.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8710 2.7729 3.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1948 3.0855 4.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6576 5.1106 3.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6674 5.4014 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6828 5.1504 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7315 6.4860 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1434 5.2635 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8820 5.1741 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8447 2.8900 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0414 3.0782 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2470 2.8753 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8501 0.8985 2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2205 1.0634 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9399 0.6659 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4858 6.7032 5.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8048 4.4977 6.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6596 5.6908 5.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6995 6.1988 7.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4837 5.2943 5.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7206 2.8648 5.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4228 3.3716 6.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0511 2.6173 5.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4938 2.2759 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4413 2.6160 -4.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6102 2.9450 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0939 0.6645 -2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0656 -1.2280 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7129 -1.3773 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6655 -1.9268 -2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9409 -3.9236 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2223 -3.4602 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6993 -4.9849 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1575 -3.7839 -4.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7274 -5.1619 -3.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1040 -4.1499 -3.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4112 -1.6714 -4.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1359 -0.8163 -6.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8758 -0.7886 -7.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0530 0.4927 -6.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5594 -0.4251 -4.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9236 -1.8244 -6.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5407 -2.3632 -4.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0344 -3.6430 -2.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5311 -3.8110 -4.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7832 -5.0250 -3.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5368 -4.4334 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6765 -2.8102 -2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8540 -2.6569 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9130 -4.6834 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0166 -0.8746 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5900 -2.2768 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3853 -0.5694 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4166 -1.2907 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3488 -4.2143 -5.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2375 -4.4538 -7.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6041 -4.4612 -7.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2297 -3.0301 -7.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5676 0.0353 -3.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8577 2.1980 -4.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6640 0.9336 -5.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2558 1.5855 -4.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8361 1.2415 -6.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0774 0.2660 -7.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6764 0.0612 -5.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 1.5079 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
14 10 1 0 0 0 0
10 9 1 0 0 0 0
9 8 1 0 0 0 0
8 35 1 0 0 0 0
35 33 1 0 0 0 0
33 14 1 0 0 0 0
8 7 1 0 0 0 0
10 11 1 0 0 0 0
63 65 1 0 0 0 0
63 64 1 0 0 0 0
78 79 2 0 0 0 0
25 24 1 0 0 0 0
79 80 1 0 0 0 0
80 82 2 0 0 0 0
24 23 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
76 82 1 0 0 0 0
23 22 1 0 0 0 0
22 29 1 0 0 0 0
29 27 1 0 0 0 0
27 25 1 0 0 0 0
76 74 1 0 0 0 0
82 83 1 0 0 0 0
83 39 1 0 0 0 0
40 74 1 0 0 0 0
40 39 2 0 0 0 0
22 21 1 0 0 0 0
40 41 1 0 0 0 0
39 37 1 0 0 0 0
37 36 2 0 0 0 0
43 41 2 0 0 0 0
43 36 1 0 0 0 0
68 70 1 0 0 0 0
70 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 58 1 0 0 0 0
58 68 1 0 0 0 0
43 44 1 0 0 0 0
36 6 1 0 0 0 0
6 5 1 0 0 0 0
5 3 1 0 0 0 0
3 44 1 0 0 0 0
58 59 1 0 0 0 0
74 75 2 0 0 0 0
83 84 2 0 0 0 0
20 18 1 0 0 0 0
41 42 1 0 0 0 0
18 17 1 0 0 0 0
37 38 1 0 0 0 0
17 16 1 0 0 0 0
80 81 1 0 0 0 0
6 7 1 0 0 0 0
16 32 1 0 0 0 0
3 4 1 6 0 0 0
32 30 1 0 0 0 0
44 45 1 0 0 0 0
30 20 1 0 0 0 0
3 2 1 0 0 0 0
2 1 1 0 0 0 0
16 15 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
18 19 1 0 0 0 0
65 67 1 0 0 0 0
67 60 1 0 0 0 0
60 61 1 0 0 0 0
71 73 1 0 0 0 0
73 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 52 1 0 0 0 0
52 71 1 0 0 0 0
52 53 1 0 0 0 0
61 62 1 0 0 0 0
49 50 1 0 0 0 0
62 63 1 0 0 0 0
49 51 1 0 0 0 0
65 66 1 0 0 0 0
60 59 1 0 0 0 0
68 69 1 0 0 0 0
56 57 1 0 0 0 0
54 53 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
30 31 1 0 0 0 0
20 21 1 0 0 0 0
33 34 1 0 0 0 0
14 15 1 0 0 0 0
71 72 1 0 0 0 0
48 49 1 0 0 0 0
46 45 1 0 0 0 0
64156 1 0 0 0 0
66158 1 0 0 0 0
66159 1 0 0 0 0
66160 1 0 0 0 0
65157 1 6 0 0 0
61151 1 0 0 0 0
61152 1 0 0 0 0
63155 1 1 0 0 0
60150 1 1 0 0 0
62153 1 0 0 0 0
62154 1 0 0 0 0
69162 1 0 0 0 0
69163 1 0 0 0 0
69164 1 0 0 0 0
68161 1 1 0 0 0
55145 1 0 0 0 0
55146 1 0 0 0 0
58149 1 1 0 0 0
54144 1 6 0 0 0
57148 1 0 0 0 0
56147 1 1 0 0 0
26117 1 0 0 0 0
25116 1 6 0 0 0
22111 1 6 0 0 0
28119 1 0 0 0 0
28120 1 0 0 0 0
28121 1 0 0 0 0
27118 1 1 0 0 0
23112 1 0 0 0 0
23113 1 0 0 0 0
24114 1 0 0 0 0
24115 1 0 0 0 0
20110 1 6 0 0 0
16105 1 1 0 0 0
31123 1 0 0 0 0
31124 1 0 0 0 0
31125 1 0 0 0 0
30122 1 6 0 0 0
17106 1 0 0 0 0
17107 1 0 0 0 0
18108 1 6 0 0 0
19109 1 0 0 0 0
14104 1 1 0 0 0
8 94 1 1 0 0 0
34127 1 0 0 0 0
34128 1 0 0 0 0
34129 1 0 0 0 0
33126 1 1 0 0 0
9 95 1 0 0 0 0
9 96 1 0 0 0 0
10 97 1 1 0 0 0
78170 1 0 0 0 0
79171 1 0 0 0 0
77169 1 0 0 0 0
6 93 1 1 0 0 0
5 91 1 0 0 0 0
5 92 1 0 0 0 0
44132 1 6 0 0 0
42131 1 0 0 0 0
38130 1 0 0 0 0
81172 1 0 0 0 0
4 90 1 0 0 0 0
2 88 1 0 0 0 0
2 89 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
12 98 1 0 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
13101 1 0 0 0 0
13102 1 0 0 0 0
13103 1 0 0 0 0
72166 1 0 0 0 0
72167 1 0 0 0 0
72168 1 0 0 0 0
71165 1 1 0 0 0
47134 1 0 0 0 0
47135 1 0 0 0 0
52143 1 6 0 0 0
46133 1 6 0 0 0
48136 1 1 0 0 0
50137 1 0 0 0 0
50138 1 0 0 0 0
50139 1 0 0 0 0
51140 1 0 0 0 0
51141 1 0 0 0 0
51142 1 0 0 0 0
M END
> <DATABASE_ID>
NP0027301
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[H])C(O[H])=C1C(=C3O[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C4([H])[H])[C@@]([H])(O[H])C3([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[C@](O[H])(C([H])([H])C([H])([H])[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C3([H])[H])[C@@]([H])(O[H])C2([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H88N2O22/c1-12-60(72)24-39(79-42-20-32(61(8)9)55(27(4)75-42)82-44-22-37(66)57(29(6)77-44)80-40-18-16-34(63)25(2)73-40)47-50(54(71)48-49(53(47)70)52(69)46-31(51(48)68)14-13-15-36(46)65)59(60)84-43-21-33(62(10)11)56(28(5)76-43)83-45-23-38(67)58(30(7)78-45)81-41-19-17-35(64)26(3)74-41/h13-15,25-30,32-35,37-45,55-59,63-67,70-72H,12,16-24H2,1-11H3/t25-,26-,27-,28-,29-,30-,32-,33-,34-,35-,37-,38-,39-,40-,41-,42-,43-,44-,45-,55+,56+,57+,58+,59+,60+/m0/s1
> <INCHI_KEY>
DKWBRHNUUTWKAG-JNZMSYBZSA-N
> <FORMULA>
C60H88N2O22
> <MOLECULAR_WEIGHT>
1189.356
> <EXACT_MASS>
1188.582872482
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
172
> <JCHEM_AVERAGE_POLARIZABILITY>
127.50355279683745
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(7R,8R,10S)-10-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5S,6S)-4-hydroxy-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2S,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5S,6S)-4-hydroxy-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
> <ALOGPS_LOGP>
2.12
> <JCHEM_LOGP>
5.068713805320551
> <ALOGPS_LOGS>
-3.32
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
8.787759620232844
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.992836419808188
> <JCHEM_PKA_STRONGEST_BASIC>
8.366905505595621
> <JCHEM_POLAR_SURFACE_AREA>
313.22
> <JCHEM_REFRACTIVITY>
296.10619999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.65e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(7R,8R,10S)-10-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5S,6S)-4-hydroxy-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2S,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5S,6S)-4-hydroxy-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-9,10-dihydro-7H-tetracene-5,12-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0027301 (Cosmomycin D)
RDKit 3D
172181 0 0 0 0 0 0 0 0999 V2000
-5.5010 3.9863 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9692 3.1719 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4449 3.3092 0.1437 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1804 4.7120 -0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6372 2.7362 1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1248 2.8593 1.1009 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7564 4.2354 1.3016 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1881 4.4733 2.5919 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5562 5.8081 2.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6350 6.5283 3.8862 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7773 7.4929 3.9380 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7645 8.4301 2.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7645 8.2765 5.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6264 5.4474 5.0111 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7114 4.5294 4.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5418 4.3272 5.9375 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4058 3.0984 5.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3066 3.2943 4.4756 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5643 2.6552 4.7375 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5076 4.7813 4.1164 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7227 4.9771 3.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5389 4.8199 1.9614 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7812 5.3907 1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9277 4.8386 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8735 3.3047 -0.1598 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9361 2.9225 -1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4481 2.7396 1.2097 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1010 1.2569 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2815 3.4536 1.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4974 5.6534 5.3889 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7416 5.4961 6.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3424 5.4689 6.2249 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7263 4.6862 4.9126 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7207 3.3099 5.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2158 4.5476 3.5696 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6511 2.5477 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7245 2.3698 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5650 2.3362 0.5241 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2084 2.2138 -1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3228 2.2927 -2.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0465 2.4808 -2.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9391 2.5957 -3.7395 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5551 2.5469 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 2.5181 -1.1440 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4073 1.1368 -0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8013 0.4408 -2.0971 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7597 -1.0565 -1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6627 -1.8943 -2.7174 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1792 -3.3058 -2.8293 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0136 -3.9405 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0930 -4.1300 -3.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7941 -1.1296 -4.0701 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4740 -0.9037 -4.5910 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3053 -1.2336 -5.9638 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0099 -0.5966 -6.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8162 -1.1276 -5.6553 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3222 -1.1711 -6.5295 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0767 -2.5096 -5.0253 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1729 -3.2070 -4.8858 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6947 -3.1673 -3.5558 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0119 -3.9530 -3.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9605 -3.5546 -2.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1836 -2.9678 -1.2734 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3369 -3.9919 -0.7446 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3587 -1.7488 -1.7574 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1354 -1.4580 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9579 -1.8295 -3.1399 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0737 -3.3238 -5.8743 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4923 -3.8447 -7.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3039 -2.6422 -6.1715 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4918 0.2308 -3.7596 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3044 1.2893 -4.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1191 0.7998 -2.4897 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 2.1402 -4.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0960 2.4322 -5.2632 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1807 1.6097 -4.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5433 1.1770 -5.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8012 0.6196 -6.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6959 0.5031 -4.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3406 0.9562 -3.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2874 0.7797 -2.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0766 1.5125 -3.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6429 1.9647 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4500 2.1254 -1.2223 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5910 3.8941 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0976 3.6302 2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2620 5.0488 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5034 3.5131 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2427 2.1214 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2752 4.8885 0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9020 3.2659 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8945 1.6806 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6173 2.1932 1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5139 3.6660 2.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0099 2.8883 6.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7734 2.2184 5.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8710 2.7729 3.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1948 3.0855 4.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7832 -5.0250 -3.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2165 1.5079 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
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51142 1 0
M END
PDB for NP0027301 (Cosmomycin D)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -5.501 3.986 1.567 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.969 3.172 0.392 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.445 3.309 0.144 0.00 0.00 C+0 HETATM 4 O UNK 0 -3.180 4.712 -0.034 0.00 0.00 O+0 HETATM 5 C UNK 0 -2.637 2.736 1.325 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.125 2.859 1.101 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.756 4.235 1.302 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.188 4.473 2.592 0.00 0.00 C+0 HETATM 9 C UNK 0 0.556 5.808 2.520 0.00 0.00 C+0 HETATM 10 C UNK 0 0.635 6.528 3.886 0.00 0.00 C+0 HETATM 11 N UNK 0 1.777 7.493 3.938 0.00 0.00 N+0 HETATM 12 C UNK 0 1.765 8.430 2.806 0.00 0.00 C+0 HETATM 13 C UNK 0 1.765 8.277 5.181 0.00 0.00 C+0 HETATM 14 C UNK 0 0.626 5.447 5.011 0.00 0.00 C+0 HETATM 15 O UNK 0 1.711 4.529 4.796 0.00 0.00 O+0 HETATM 16 C UNK 0 2.542 4.327 5.938 0.00 0.00 C+0 HETATM 17 C UNK 0 3.406 3.098 5.693 0.00 0.00 C+0 HETATM 18 C UNK 0 4.307 3.294 4.476 0.00 0.00 C+0 HETATM 19 O UNK 0 5.564 2.655 4.737 0.00 0.00 O+0 HETATM 20 C UNK 0 4.508 4.781 4.116 0.00 0.00 C+0 HETATM 21 O UNK 0 5.723 4.977 3.369 0.00 0.00 O+0 HETATM 22 C UNK 0 5.539 4.820 1.961 0.00 0.00 C+0 HETATM 23 C UNK 0 6.781 5.391 1.263 0.00 0.00 C+0 HETATM 24 C UNK 0 6.928 4.839 -0.147 0.00 0.00 C+0 HETATM 25 C UNK 0 6.874 3.305 -0.160 0.00 0.00 C+0 HETATM 26 O UNK 0 5.936 2.922 -1.173 0.00 0.00 O+0 HETATM 27 C UNK 0 6.448 2.740 1.210 0.00 0.00 C+0 HETATM 28 C UNK 0 6.101 1.257 1.161 0.00 0.00 C+0 HETATM 29 O UNK 0 5.282 3.454 1.634 0.00 0.00 O+0 HETATM 30 C UNK 0 4.497 5.653 5.389 0.00 0.00 C+0 HETATM 31 C UNK 0 5.742 5.496 6.263 0.00 0.00 C+0 HETATM 32 O UNK 0 3.342 5.469 6.225 0.00 0.00 O+0 HETATM 33 C UNK 0 -0.726 4.686 4.913 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.721 3.310 5.569 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.216 4.548 3.570 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.651 2.548 -0.308 0.00 0.00 C+0 HETATM 37 C UNK 0 0.725 2.370 -0.563 0.00 0.00 C+0 HETATM 38 O UNK 0 1.565 2.336 0.524 0.00 0.00 O+0 HETATM 39 C UNK 0 1.208 2.214 -1.873 0.00 0.00 C+0 HETATM 40 C UNK 0 0.323 2.293 -2.942 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.046 2.481 -2.703 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.939 2.596 -3.740 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.555 2.547 -1.393 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.059 2.518 -1.144 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.407 1.137 -0.920 0.00 0.00 O+0 HETATM 46 C UNK 0 -3.801 0.441 -2.097 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.760 -1.056 -1.781 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.663 -1.894 -2.717 0.00 0.00 C+0 HETATM 49 N UNK 0 -4.179 -3.306 -2.829 0.00 0.00 N+0 HETATM 50 C UNK 0 -4.014 -3.941 -1.515 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.093 -4.130 -3.630 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.794 -1.130 -4.070 0.00 0.00 C+0 HETATM 53 O UNK 0 -3.474 -0.904 -4.591 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.305 -1.234 -5.964 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.010 -0.597 -6.444 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.816 -1.128 -5.655 0.00 0.00 C+0 HETATM 57 O UNK 0 0.322 -1.171 -6.529 0.00 0.00 O+0 HETATM 58 C UNK 0 -1.077 -2.510 -5.025 0.00 0.00 C+0 HETATM 59 O UNK 0 0.173 -3.207 -4.886 0.00 0.00 O+0 HETATM 60 C UNK 0 0.695 -3.167 -3.556 0.00 0.00 C+0 HETATM 61 C UNK 0 2.012 -3.953 -3.576 0.00 0.00 C+0 HETATM 62 C UNK 0 2.961 -3.555 -2.444 0.00 0.00 C+0 HETATM 63 C UNK 0 2.184 -2.968 -1.273 0.00 0.00 C+0 HETATM 64 O UNK 0 1.337 -3.992 -0.745 0.00 0.00 O+0 HETATM 65 C UNK 0 1.359 -1.749 -1.757 0.00 0.00 C+0 HETATM 66 C UNK 0 0.135 -1.458 -0.897 0.00 0.00 C+0 HETATM 67 O UNK 0 0.958 -1.829 -3.140 0.00 0.00 O+0 HETATM 68 C UNK 0 -2.074 -3.324 -5.874 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.492 -3.845 -7.189 0.00 0.00 C+0 HETATM 70 O UNK 0 -3.304 -2.642 -6.172 0.00 0.00 O+0 HETATM 71 C UNK 0 -5.492 0.231 -3.760 0.00 0.00 C+0 HETATM 72 C UNK 0 -5.304 1.289 -4.840 0.00 0.00 C+0 HETATM 73 O UNK 0 -5.119 0.800 -2.490 0.00 0.00 O+0 HETATM 74 C UNK 0 0.825 2.140 -4.320 0.00 0.00 C+0 HETATM 75 O UNK 0 0.096 2.432 -5.263 0.00 0.00 O+0 HETATM 76 C UNK 0 2.181 1.610 -4.540 0.00 0.00 C+0 HETATM 77 C UNK 0 2.543 1.177 -5.822 0.00 0.00 C+0 HETATM 78 C UNK 0 3.801 0.620 -6.038 0.00 0.00 C+0 HETATM 79 C UNK 0 4.696 0.503 -4.977 0.00 0.00 C+0 HETATM 80 C UNK 0 4.341 0.956 -3.705 0.00 0.00 C+0 HETATM 81 O UNK 0 5.287 0.780 -2.737 0.00 0.00 O+0 HETATM 82 C UNK 0 3.077 1.513 -3.474 0.00 0.00 C+0 HETATM 83 C UNK 0 2.643 1.965 -2.135 0.00 0.00 C+0 HETATM 84 O UNK 0 3.450 2.125 -1.222 0.00 0.00 O+0 HETATM 85 H UNK 0 -6.591 3.894 1.619 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.098 3.630 2.519 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.262 5.049 1.463 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.503 3.513 -0.504 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.243 2.121 0.546 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.275 4.888 0.295 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.902 3.266 2.244 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.894 1.681 1.478 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.617 2.193 1.810 0.00 0.00 H+0 HETATM 94 H UNK 0 0.514 3.666 2.833 0.00 0.00 H+0 HETATM 95 H UNK 0 0.062 6.470 1.796 0.00 0.00 H+0 HETATM 96 H UNK 0 1.554 5.611 2.107 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.290 7.115 3.998 0.00 0.00 H+0 HETATM 98 H UNK 0 0.821 8.984 2.741 0.00 0.00 H+0 HETATM 99 H UNK 0 1.937 7.916 1.856 0.00 0.00 H+0 HETATM 100 H UNK 0 2.581 9.156 2.897 0.00 0.00 H+0 HETATM 101 H UNK 0 1.890 7.648 6.065 0.00 0.00 H+0 HETATM 102 H UNK 0 2.606 8.980 5.200 0.00 0.00 H+0 HETATM 103 H UNK 0 0.837 8.850 5.294 0.00 0.00 H+0 HETATM 104 H UNK 0 0.687 5.893 6.010 0.00 0.00 H+0 HETATM 105 H UNK 0 1.911 4.138 6.813 0.00 0.00 H+0 HETATM 106 H UNK 0 4.010 2.888 6.584 0.00 0.00 H+0 HETATM 107 H UNK 0 2.773 2.218 5.524 0.00 0.00 H+0 HETATM 108 H UNK 0 3.871 2.773 3.616 0.00 0.00 H+0 HETATM 109 H UNK 0 6.195 3.086 4.128 0.00 0.00 H+0 HETATM 110 H UNK 0 3.658 5.111 3.507 0.00 0.00 H+0 HETATM 111 H UNK 0 4.667 5.401 1.637 0.00 0.00 H+0 HETATM 112 H UNK 0 7.683 5.150 1.843 0.00 0.00 H+0 HETATM 113 H UNK 0 6.731 6.486 1.253 0.00 0.00 H+0 HETATM 114 H UNK 0 6.143 5.263 -0.786 0.00 0.00 H+0 HETATM 115 H UNK 0 7.882 5.174 -0.570 0.00 0.00 H+0 HETATM 116 H UNK 0 7.845 2.890 -0.450 0.00 0.00 H+0 HETATM 117 H UNK 0 5.041 3.078 -0.795 0.00 0.00 H+0 HETATM 118 H UNK 0 7.247 2.875 1.950 0.00 0.00 H+0 HETATM 119 H UNK 0 5.850 0.899 2.166 0.00 0.00 H+0 HETATM 120 H UNK 0 5.221 1.063 0.541 0.00 0.00 H+0 HETATM 121 H UNK 0 6.940 0.666 0.782 0.00 0.00 H+0 HETATM 122 H UNK 0 4.486 6.703 5.071 0.00 0.00 H+0 HETATM 123 H UNK 0 5.805 4.498 6.705 0.00 0.00 H+0 HETATM 124 H UNK 0 6.660 5.691 5.701 0.00 0.00 H+0 HETATM 125 H UNK 0 5.699 6.199 7.103 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.484 5.294 5.423 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.721 2.865 5.519 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.423 3.372 6.620 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.051 2.617 5.048 0.00 0.00 H+0 HETATM 130 H UNK 0 2.494 2.276 0.209 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.441 2.616 -4.589 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.610 2.945 -1.991 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.094 0.665 -2.895 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.066 -1.228 -0.740 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.713 -1.377 -1.841 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.665 -1.927 -2.265 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.941 -3.924 -0.931 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.222 -3.460 -0.932 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.699 -4.985 -1.628 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.157 -3.784 -4.664 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.727 -5.162 -3.690 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.104 -4.150 -3.207 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.411 -1.671 -4.795 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.136 -0.816 -6.543 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.876 -0.789 -7.516 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.053 0.493 -6.323 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.559 -0.425 -4.856 0.00 0.00 H+0 HETATM 148 H UNK 0 0.924 -1.824 -6.117 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.541 -2.363 -4.041 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.034 -3.643 -2.888 0.00 0.00 H+0 HETATM 151 H UNK 0 2.531 -3.811 -4.533 0.00 0.00 H+0 HETATM 152 H UNK 0 1.783 -5.025 -3.529 0.00 0.00 H+0 HETATM 153 H UNK 0 3.537 -4.433 -2.133 0.00 0.00 H+0 HETATM 154 H UNK 0 3.676 -2.810 -2.814 0.00 0.00 H+0 HETATM 155 H UNK 0 2.854 -2.657 -0.465 0.00 0.00 H+0 HETATM 156 H UNK 0 1.913 -4.683 -0.373 0.00 0.00 H+0 HETATM 157 H UNK 0 2.017 -0.875 -1.714 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.590 -2.277 -0.938 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.385 -0.569 -1.266 0.00 0.00 H+0 HETATM 160 H UNK 0 0.417 -1.291 0.147 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.349 -4.214 -5.295 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.237 -4.454 -7.713 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.604 -4.461 -7.023 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.230 -3.030 -7.870 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.568 0.035 -3.670 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.858 2.198 -4.579 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.664 0.934 -5.810 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.256 1.585 -4.938 0.00 0.00 H+0 HETATM 169 H UNK 0 1.836 1.242 -6.649 0.00 0.00 H+0 HETATM 170 H UNK 0 4.077 0.266 -7.028 0.00 0.00 H+0 HETATM 171 H UNK 0 5.676 0.061 -5.139 0.00 0.00 H+0 HETATM 172 H UNK 0 5.216 1.508 -2.079 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 3 1 88 89 CONECT 3 5 44 4 2 CONECT 4 3 90 CONECT 5 6 3 91 92 CONECT 6 36 5 7 93 CONECT 7 8 6 CONECT 8 9 35 7 94 CONECT 9 10 8 95 96 CONECT 10 14 9 11 97 CONECT 11 10 12 13 CONECT 12 11 98 99 100 CONECT 13 11 101 102 103 CONECT 14 10 33 15 104 CONECT 15 16 14 CONECT 16 17 32 15 105 CONECT 17 18 16 106 107 CONECT 18 20 17 19 108 CONECT 19 18 109 CONECT 20 18 30 21 110 CONECT 21 22 20 CONECT 22 23 29 21 111 CONECT 23 24 22 112 113 CONECT 24 25 23 114 115 CONECT 25 24 27 26 116 CONECT 26 25 117 CONECT 27 29 25 28 118 CONECT 28 27 119 120 121 CONECT 29 22 27 CONECT 30 32 20 31 122 CONECT 31 30 123 124 125 CONECT 32 16 30 CONECT 33 35 14 34 126 CONECT 34 33 127 128 129 CONECT 35 8 33 CONECT 36 37 43 6 CONECT 37 39 36 38 CONECT 38 37 130 CONECT 39 83 40 37 CONECT 40 74 39 41 CONECT 41 40 43 42 CONECT 42 41 131 CONECT 43 41 36 44 CONECT 44 43 3 45 132 CONECT 45 44 46 CONECT 46 73 47 45 133 CONECT 47 46 48 134 135 CONECT 48 47 52 49 136 CONECT 49 50 51 48 CONECT 50 49 137 138 139 CONECT 51 49 140 141 142 CONECT 52 48 71 53 143 CONECT 53 52 54 CONECT 54 70 55 53 144 CONECT 55 54 56 145 146 CONECT 56 55 58 57 147 CONECT 57 56 148 CONECT 58 56 68 59 149 CONECT 59 58 60 CONECT 60 67 61 59 150 CONECT 61 60 62 151 152 CONECT 62 61 63 153 154 CONECT 63 65 64 62 155 CONECT 64 63 156 CONECT 65 63 67 66 157 CONECT 66 65 158 159 160 CONECT 67 65 60 CONECT 68 70 58 69 161 CONECT 69 68 162 163 164 CONECT 70 68 54 CONECT 71 73 52 72 165 CONECT 72 71 166 167 168 CONECT 73 71 46 CONECT 74 76 40 75 CONECT 75 74 CONECT 76 77 82 74 CONECT 77 76 78 169 CONECT 78 79 77 170 CONECT 79 78 80 171 CONECT 80 79 82 81 CONECT 81 80 172 CONECT 82 80 76 83 CONECT 83 82 39 84 CONECT 84 83 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 2 CONECT 90 4 CONECT 91 5 CONECT 92 5 CONECT 93 6 CONECT 94 8 CONECT 95 9 CONECT 96 9 CONECT 97 10 CONECT 98 12 CONECT 99 12 CONECT 100 12 CONECT 101 13 CONECT 102 13 CONECT 103 13 CONECT 104 14 CONECT 105 16 CONECT 106 17 CONECT 107 17 CONECT 108 18 CONECT 109 19 CONECT 110 20 CONECT 111 22 CONECT 112 23 CONECT 113 23 CONECT 114 24 CONECT 115 24 CONECT 116 25 CONECT 117 26 CONECT 118 27 CONECT 119 28 CONECT 120 28 CONECT 121 28 CONECT 122 30 CONECT 123 31 CONECT 124 31 CONECT 125 31 CONECT 126 33 CONECT 127 34 CONECT 128 34 CONECT 129 34 CONECT 130 38 CONECT 131 42 CONECT 132 44 CONECT 133 46 CONECT 134 47 CONECT 135 47 CONECT 136 48 CONECT 137 50 CONECT 138 50 CONECT 139 50 CONECT 140 51 CONECT 141 51 CONECT 142 51 CONECT 143 52 CONECT 144 54 CONECT 145 55 CONECT 146 55 CONECT 147 56 CONECT 148 57 CONECT 149 58 CONECT 150 60 CONECT 151 61 CONECT 152 61 CONECT 153 62 CONECT 154 62 CONECT 155 63 CONECT 156 64 CONECT 157 65 CONECT 158 66 CONECT 159 66 CONECT 160 66 CONECT 161 68 CONECT 162 69 CONECT 163 69 CONECT 164 69 CONECT 165 71 CONECT 166 72 CONECT 167 72 CONECT 168 72 CONECT 169 77 CONECT 170 78 CONECT 171 79 CONECT 172 81 MASTER 0 0 0 0 0 0 0 0 172 0 362 0 END SMILES for NP0027301 (Cosmomycin D)[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[H])C(O[H])=C1C(=C3O[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C4([H])[H])[C@@]([H])(O[H])C3([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[C@](O[H])(C([H])([H])C([H])([H])[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C3([H])[H])[C@@]([H])(O[H])C2([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H] INCHI for NP0027301 (Cosmomycin D)InChI=1S/C60H88N2O22/c1-12-60(72)24-39(79-42-20-32(61(8)9)55(27(4)75-42)82-44-22-37(66)57(29(6)77-44)80-40-18-16-34(63)25(2)73-40)47-50(54(71)48-49(53(47)70)52(69)46-31(51(48)68)14-13-15-36(46)65)59(60)84-43-21-33(62(10)11)56(28(5)76-43)83-45-23-38(67)58(30(7)78-45)81-41-19-17-35(64)26(3)74-41/h13-15,25-30,32-35,37-45,55-59,63-67,70-72H,12,16-24H2,1-11H3/t25-,26-,27-,28-,29-,30-,32-,33-,34-,35-,37-,38-,39-,40-,41-,42-,43-,44-,45-,55+,56+,57+,58+,59+,60+/m0/s1 3D Structure for NP0027301 (Cosmomycin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C60H88N2O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1189.3560 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1188.58287 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (7R,8R,10S)-10-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5S,6S)-4-hydroxy-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2S,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5S,6S)-4-hydroxy-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (7R,8R,10S)-10-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5S,6S)-4-hydroxy-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2S,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5S,6S)-4-hydroxy-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-9,10-dihydro-7H-tetracene-5,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[H])C(O[H])=C1C(=C3O[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C4([H])[H])[C@@]([H])(O[H])C3([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[C@](O[H])(C([H])([H])C([H])([H])[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C3([H])[H])[C@@]([H])(O[H])C2([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H88N2O22/c1-12-60(72)24-39(79-42-20-32(61(8)9)55(27(4)75-42)82-44-22-37(66)57(29(6)77-44)80-40-18-16-34(63)25(2)73-40)47-50(54(71)48-49(53(47)70)52(69)46-31(51(48)68)14-13-15-36(46)65)59(60)84-43-21-33(62(10)11)56(28(5)76-43)83-45-23-38(67)58(30(7)78-45)81-41-19-17-35(64)26(3)74-41/h13-15,25-30,32-35,37-45,55-59,63-67,70-72H,12,16-24H2,1-11H3/t25-,26-,27-,28-,29-,30-,32-,33-,34-,35-,37-,38-,39-,40-,41-,42-,43-,44-,45-,55+,56+,57+,58+,59+,60+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DKWBRHNUUTWKAG-JNZMSYBZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 60564792 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 13671161 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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