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Showing NP-Card for Muraymycin A2 (NP0004307)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:48:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:48:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004307 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Muraymycin A2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Muraymycin A2 is found in Streptomyces sp. It was first documented in 2002 (PMID: 12197711). Based on a literature review very few articles have been published on (2S)-2-[N-({[(1S,2S)-1-[(3-{[(2R)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]ethyl]amino}propyl)-C-hydroxycarbonimidoyl]-2-{[9-(N-hydroxycarbamimidamido)nonanoyl]oxy}-3-methylbutyl]-C-hydroxycarbonimidoyl}(2-imino-1,3-diazinan-4-yl)methyl)-(C-hydroxycarbonimidoyl)amino]-3-methylbutanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004307 (Muraymycin A2)Mrv1652307012117513D 163166 0 0 0 0 999 V2000 -4.5250 -1.5769 -6.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7956 -1.7079 -6.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7313 -2.6450 -5.2499 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4025 -2.1395 -4.0381 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1380 -2.7740 -2.8356 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6949 -1.8490 -1.8648 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4607 -2.3437 -1.2506 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7746 -1.4818 -0.3368 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 -0.2299 -0.8192 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1978 0.3826 -0.1492 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9409 1.7788 -0.6885 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6753 2.2435 -0.2265 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 2.3749 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 2.0576 1.9759 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 2.8371 1.6327 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3239 1.8297 2.6419 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 2.1807 3.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7062 3.4223 4.2433 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 1.1741 5.0089 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1298 1.5590 5.8374 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1776 0.6649 6.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1155 -0.5025 5.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 0.9006 6.8202 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 -0.0928 6.9945 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7701 -0.3024 8.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2386 0.3279 9.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7661 -1.2136 8.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5943 0.1350 6.1298 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2876 1.4285 6.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1855 0.0663 4.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7899 0.9644 5.9216 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1594 -0.0816 6.9896 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0886 -0.5638 7.6726 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9339 -1.2582 6.7110 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0347 -0.7328 5.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8613 -1.3984 4.5858 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 0.4790 5.2055 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0288 3.0547 0.5931 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7761 4.1187 -0.2796 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 4.0641 -1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 2.9714 -2.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 5.1970 -2.5208 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6776 5.1048 -3.9663 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9118 4.9367 -4.7166 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7605 3.7581 -4.4642 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9539 3.7667 -5.4571 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7437 2.5231 -5.0960 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9363 2.3173 -5.9542 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6617 1.0628 -5.5524 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1737 1.0759 -4.2138 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5527 1.1206 -4.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4289 1.0502 -3.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4656 0.2179 -2.7928 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7211 1.9768 -1.9421 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4426 3.3354 1.1173 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0567 2.2694 1.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4315 4.6787 1.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5384 -3.0792 -2.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2985 -2.7495 -2.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9779 -4.0621 -2.9685 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9023 -1.7777 -0.9496 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2027 -3.0209 -0.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1834 -2.7916 0.5536 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9841 -3.5757 1.7491 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9110 -4.3565 1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7750 -5.0861 3.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7529 -5.0145 4.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5631 -5.7062 5.1064 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8180 -4.2240 3.8717 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9286 -3.5201 2.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9347 -2.7696 2.5339 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1275 -1.3220 0.9333 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2101 -0.7250 0.3003 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8032 -0.9139 0.2393 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8313 0.4518 -0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7814 -2.1981 -4.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0318 -3.2208 -5.1650 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8912 -4.2478 -4.4469 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1450 -5.3560 -5.3390 N 0 0 2 0 0 0 0 0 0 0 0 0 -6.7274 -3.7573 -5.6482 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7818 -3.9005 -7.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8278 -1.2368 -6.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 -2.5948 -7.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5589 -0.9464 -7.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7150 -2.9770 -5.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1697 -1.0681 -3.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5647 -0.8346 -2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8350 -3.1970 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7122 -1.7332 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1968 0.5551 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1588 -0.3264 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 -0.2541 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4395 0.4882 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0646 1.8196 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7367 2.4650 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 2.4820 -0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 3.7891 2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 0.8257 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 0.2104 4.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1217 2.5123 6.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4326 1.8552 7.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9438 -1.0614 6.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7481 -0.9095 8.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2465 -0.7480 6.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9924 2.2058 5.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3910 1.2424 6.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2032 1.7873 7.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4384 0.8715 4.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6877 -0.9159 4.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0235 0.2630 3.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5063 1.8798 6.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 -0.9681 6.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 0.4106 7.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 0.2063 8.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 -1.3202 8.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 -0.9264 3.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -2.3361 4.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 1.0167 4.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 2.0925 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 6.1049 -2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 5.5301 -2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 6.0783 -4.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 4.3525 -4.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5285 5.8920 -4.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6068 4.8558 -5.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2400 3.8644 -3.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 2.8139 -4.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5983 3.6541 -6.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5291 4.6834 -5.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0606 2.6852 -4.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 1.6638 -5.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5817 3.2214 -5.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6166 2.1717 -7.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8657 0.2486 -5.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4526 0.7925 -6.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9376 1.5241 -4.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9191 0.2004 -1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0214 2.6833 -1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6221 1.9844 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0479 3.4658 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1054 2.0294 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5582 1.3061 1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2647 2.6728 2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 4.6338 2.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 5.3937 1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 5.1752 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6589 -5.0357 -2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7468 -1.3948 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1693 -3.0653 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1622 -4.3906 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8988 -5.7080 3.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5510 -4.1663 4.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0956 -1.1555 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2597 0.2439 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0253 -1.1897 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2529 0.5218 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6471 -2.7892 -6.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8723 -3.7744 -4.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4477 -4.6202 -3.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0774 -6.2434 -4.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3947 -5.3430 -6.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4130 -4.7205 -5.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5929 -3.0583 -7.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 19 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 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 15 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 38 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 7 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 6 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 63 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 4 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 77 80 1 0 0 0 0 80 81 1 0 0 0 0 80 3 1 0 0 0 0 37 31 1 0 0 0 0 74 61 1 0 0 0 0 70 64 1 0 0 0 0 1 82 1 0 0 0 0 1 83 1 0 0 0 0 1 84 1 0 0 0 0 3 85 1 1 0 0 0 4 86 1 1 0 0 0 6 87 1 6 0 0 0 7 88 1 1 0 0 0 8 89 1 0 0 0 0 9 90 1 0 0 0 0 9 91 1 0 0 0 0 10 92 1 0 0 0 0 10 93 1 0 0 0 0 11 94 1 0 0 0 0 11 95 1 0 0 0 0 12 96 1 0 0 0 0 15 97 1 1 0 0 0 16 98 1 0 0 0 0 19 99 1 6 0 0 0 20100 1 0 0 0 0 23101 1 0 0 0 0 24102 1 6 0 0 0 27103 1 0 0 0 0 28104 1 6 0 0 0 29105 1 0 0 0 0 29106 1 0 0 0 0 29107 1 0 0 0 0 30108 1 0 0 0 0 30109 1 0 0 0 0 30110 1 0 0 0 0 31111 1 1 0 0 0 32112 1 0 0 0 0 32113 1 0 0 0 0 33114 1 0 0 0 0 33115 1 0 0 0 0 36116 1 0 0 0 0 36117 1 0 0 0 0 37118 1 0 0 0 0 38119 1 6 0 0 0 42120 1 0 0 0 0 42121 1 0 0 0 0 43122 1 0 0 0 0 43123 1 0 0 0 0 44124 1 0 0 0 0 44125 1 0 0 0 0 45126 1 0 0 0 0 45127 1 0 0 0 0 46128 1 0 0 0 0 46129 1 0 0 0 0 47130 1 0 0 0 0 47131 1 0 0 0 0 48132 1 0 0 0 0 48133 1 0 0 0 0 49134 1 0 0 0 0 49135 1 0 0 0 0 51136 1 0 0 0 0 53137 1 0 0 0 0 54138 1 0 0 0 0 54139 1 0 0 0 0 55140 1 6 0 0 0 56141 1 0 0 0 0 56142 1 0 0 0 0 56143 1 0 0 0 0 57144 1 0 0 0 0 57145 1 0 0 0 0 57146 1 0 0 0 0 60147 1 0 0 0 0 61148 1 6 0 0 0 63149 1 6 0 0 0 65150 1 0 0 0 0 66151 1 0 0 0 0 69152 1 0 0 0 0 72153 1 1 0 0 0 73154 1 0 0 0 0 74155 1 1 0 0 0 75156 1 0 0 0 0 77157 1 6 0 0 0 78158 1 0 0 0 0 78159 1 0 0 0 0 79160 1 0 0 0 0 79161 1 0 0 0 0 80162 1 1 0 0 0 81163 1 0 0 0 0 M END 3D MOL for NP0004307 (Muraymycin A2)RDKit 3D 163166 0 0 0 0 0 0 0 0999 V2000 -4.5250 -1.5769 -6.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7956 -1.7079 -6.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7313 -2.6450 -5.2499 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4025 -2.1395 -4.0381 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1380 -2.7740 -2.8356 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6949 -1.8490 -1.8648 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4607 -2.3437 -1.2506 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7746 -1.4818 -0.3368 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 -0.2299 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 0.3826 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9409 1.7788 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 2.2435 -0.2265 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 2.3749 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 2.0576 1.9759 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 2.8371 1.6327 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3239 1.8297 2.6419 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 2.1807 3.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7062 3.4223 4.2433 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 1.1741 5.0089 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1298 1.5590 5.8374 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1776 0.6649 6.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1155 -0.5025 5.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 0.9006 6.8202 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 -0.0928 6.9945 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7701 -0.3024 8.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2386 0.3279 9.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7661 -1.2136 8.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5943 0.1350 6.1298 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2876 1.4285 6.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1855 0.0663 4.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7899 0.9644 5.9216 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1594 -0.0816 6.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 -0.5638 7.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -1.2582 6.7110 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0347 -0.7328 5.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8613 -1.3984 4.5858 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 0.4790 5.2055 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0288 3.0547 0.5931 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7761 4.1187 -0.2796 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 4.0641 -1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 2.9714 -2.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 5.1970 -2.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6776 5.1048 -3.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 4.9367 -4.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7605 3.7581 -4.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9539 3.7667 -5.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7437 2.5231 -5.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9363 2.3173 -5.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6617 1.0628 -5.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1737 1.0759 -4.2138 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5527 1.1206 -4.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4289 1.0502 -3.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4656 0.2179 -2.7928 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7211 1.9768 -1.9421 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4426 3.3354 1.1173 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0567 2.2694 1.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4315 4.6787 1.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5384 -3.0792 -2.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2985 -2.7495 -2.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9779 -4.0621 -2.9685 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9023 -1.7777 -0.9496 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2027 -3.0209 -0.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1834 -2.7916 0.5536 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9841 -3.5757 1.7491 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9110 -4.3565 1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7750 -5.0861 3.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7529 -5.0145 4.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5631 -5.7062 5.1064 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8180 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3.7891 2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 0.8257 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 0.2104 4.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1217 2.5123 6.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4326 1.8552 7.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9438 -1.0614 6.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7481 -0.9095 8.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2465 -0.7480 6.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9924 2.2058 5.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3910 1.2424 6.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2032 1.7873 7.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4384 0.8715 4.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6877 -0.9159 4.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0235 0.2630 3.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5063 1.8798 6.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 -0.9681 6.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 0.4106 7.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 0.2063 8.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 -1.3202 8.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 -0.9264 3.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -2.3361 4.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 1.0167 4.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 2.0925 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 6.1049 -2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 5.5301 -2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 6.0783 -4.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 4.3525 -4.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5285 5.8920 -4.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6068 4.8558 -5.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2400 3.8644 -3.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 2.8139 -4.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5983 3.6541 -6.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5291 4.6834 -5.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0606 2.6852 -4.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 1.6638 -5.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5817 3.2214 -5.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6166 2.1717 -7.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8657 0.2486 -5.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4526 0.7925 -6.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9376 1.5241 -4.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9191 0.2004 -1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0214 2.6833 -1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6221 1.9844 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0479 3.4658 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1054 2.0294 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5582 1.3061 1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2647 2.6728 2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 4.6338 2.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 5.3937 1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 5.1752 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6589 -5.0357 -2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7468 -1.3948 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1693 -3.0653 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1622 -4.3906 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8988 -5.7080 3.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5510 -4.1663 4.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0956 -1.1555 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2597 0.2439 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0253 -1.1897 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2529 0.5218 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6471 -2.7892 -6.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8723 -3.7744 -4.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4477 -4.6202 -3.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0774 -6.2434 -4.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3947 -5.3430 -6.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4130 -4.7205 -5.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5929 -3.0583 -7.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 19 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 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 15 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 38 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 7 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 6 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 63 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 4 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 77 80 1 0 0 0 0 80 81 1 0 0 0 0 80 3 1 0 0 0 0 37 31 1 0 0 0 0 74 61 1 0 0 0 0 70 64 1 0 0 0 0 1 82 1 0 0 0 0 1 83 1 0 0 0 0 1 84 1 0 0 0 0 3 85 1 1 0 0 0 4 86 1 1 0 0 0 6 87 1 6 0 0 0 7 88 1 1 0 0 0 8 89 1 0 0 0 0 9 90 1 0 0 0 0 9 91 1 0 0 0 0 10 92 1 0 0 0 0 10 93 1 0 0 0 0 11 94 1 0 0 0 0 11 95 1 0 0 0 0 12 96 1 0 0 0 0 15 97 1 1 0 0 0 16 98 1 0 0 0 0 19 99 1 6 0 0 0 20100 1 0 0 0 0 23101 1 0 0 0 0 24102 1 6 0 0 0 27103 1 0 0 0 0 28104 1 6 0 0 0 29105 1 0 0 0 0 29106 1 0 0 0 0 29107 1 0 0 0 0 30108 1 0 0 0 0 30109 1 0 0 0 0 30110 1 0 0 0 0 31111 1 1 0 0 0 32112 1 0 0 0 0 32113 1 0 0 0 0 33114 1 0 0 0 0 33115 1 0 0 0 0 36116 1 0 0 0 0 36117 1 0 0 0 0 37118 1 0 0 0 0 38119 1 6 0 0 0 42120 1 0 0 0 0 42121 1 0 0 0 0 43122 1 0 0 0 0 43123 1 0 0 0 0 44124 1 0 0 0 0 44125 1 0 0 0 0 45126 1 0 0 0 0 45127 1 0 0 0 0 46128 1 0 0 0 0 46129 1 0 0 0 0 47130 1 0 0 0 0 47131 1 0 0 0 0 48132 1 0 0 0 0 48133 1 0 0 0 0 49134 1 0 0 0 0 49135 1 0 0 0 0 51136 1 0 0 0 0 53137 1 0 0 0 0 54138 1 0 0 0 0 54139 1 0 0 0 0 55140 1 6 0 0 0 56141 1 0 0 0 0 56142 1 0 0 0 0 56143 1 0 0 0 0 57144 1 0 0 0 0 57145 1 0 0 0 0 57146 1 0 0 0 0 60147 1 0 0 0 0 61148 1 6 0 0 0 63149 1 6 0 0 0 65150 1 0 0 0 0 66151 1 0 0 0 0 69152 1 0 0 0 0 72153 1 1 0 0 0 73154 1 0 0 0 0 74155 1 1 0 0 0 75156 1 0 0 0 0 77157 1 6 0 0 0 78158 1 0 0 0 0 78159 1 0 0 0 0 79160 1 0 0 0 0 79161 1 0 0 0 0 80162 1 1 0 0 0 81163 1 0 0 0 0 M END > <DATABASE_ID> NP0004307 > <DATABASE_NAME> NP-MRD > <SMILES> [H]ON(C(=N[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@]([H])([C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C(=NC([H])([H])C1([H])[H])N([H])[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])[C@]([H])(C(=O)O[H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])OC([H])([H])[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C48H82N14O19/c1-22(2)28(42(70)71)59-47(74)60-29(24-14-18-55-46(52)56-24)40(69)58-30(35(23(3)4)79-27(64)13-10-8-6-7-9-11-19-62(76)45(50)51)39(68)54-17-12-16-53-31(43(72)73)36(81-44-38(77-5)32(65)25(21-49)78-44)37-33(66)34(67)41(80-37)61-20-15-26(63)57-48(61)75/h15,20,22-25,28-38,41,44,53,65-67,76H,6-14,16-19,21,49H2,1-5H3,(H3,50,51)(H,54,68)(H,58,69)(H,70,71)(H,72,73)(H3,52,55,56)(H,57,63,75)(H2,59,60,74)/t24-,25+,28-,29-,30-,31-,32+,33-,34+,35-,36+,37-,38+,41+,44-/m0/s1 > <INCHI_KEY> NKJKSPSDTLFYLP-UOQVWMTISA-N > <FORMULA> C48H82N14O19 > <MOLECULAR_WEIGHT> 1159.263 > <EXACT_MASS> 1158.588066476 > <JCHEM_ACCEPTOR_COUNT> 26 > <JCHEM_ATOM_COUNT> 163 > <JCHEM_AVERAGE_POLARIZABILITY> 118.82339329080033 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 17 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2R)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-2-{[9-(N-hydroxycarbamimidamido)nonanoyl]oxy}-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid > <ALOGPS_LOGP> -1.25 > <JCHEM_LOGP> -8.369078532133848 > <ALOGPS_LOGS> -3.62 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA> 3.306409807795699 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.3744872855199128 > <JCHEM_PKA_STRONGEST_BASIC> 10.700754802969238 > <JCHEM_POLAR_SURFACE_AREA> 509.05 > <JCHEM_REFRACTIVITY> 287.0230000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 34 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.77e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2R)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-2-{[9-(N-hydroxycarbamimidamido)nonanoyl]oxy}-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0004307 (Muraymycin A2)RDKit 3D 163166 0 0 0 0 0 0 0 0999 V2000 -4.5250 -1.5769 -6.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7956 -1.7079 -6.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7313 -2.6450 -5.2499 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4025 -2.1395 -4.0381 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1380 -2.7740 -2.8356 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6949 -1.8490 -1.8648 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4607 -2.3437 -1.2506 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7746 -1.4818 -0.3368 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 -0.2299 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 0.3826 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9409 1.7788 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 2.2435 -0.2265 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 2.3749 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 2.0576 1.9759 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 2.8371 1.6327 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3239 1.8297 2.6419 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 2.1807 3.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7062 3.4223 4.2433 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 1.1741 5.0089 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1298 1.5590 5.8374 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1776 0.6649 6.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1155 -0.5025 5.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 0.9006 6.8202 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 -0.0928 6.9945 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7701 -0.3024 8.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2386 0.3279 9.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7661 -1.2136 8.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5943 0.1350 6.1298 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2876 1.4285 6.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1855 0.0663 4.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7899 0.9644 5.9216 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1594 -0.0816 6.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 -0.5638 7.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -1.2582 6.7110 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0347 -0.7328 5.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8613 -1.3984 4.5858 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 0.4790 5.2055 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0288 3.0547 0.5931 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7761 4.1187 -0.2796 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 4.0641 -1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 2.9714 -2.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 5.1970 -2.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6776 5.1048 -3.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 4.9367 -4.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7605 3.7581 -4.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9539 3.7667 -5.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7437 2.5231 -5.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9363 2.3173 -5.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6617 1.0628 -5.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1737 1.0759 -4.2138 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5527 1.1206 -4.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4289 1.0502 -3.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4656 0.2179 -2.7928 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7211 1.9768 -1.9421 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4426 3.3354 1.1173 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0567 2.2694 1.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4315 4.6787 1.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5384 -3.0792 -2.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2985 -2.7495 -2.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9779 -4.0621 -2.9685 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9023 -1.7777 -0.9496 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2027 -3.0209 -0.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1834 -2.7916 0.5536 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9841 -3.5757 1.7491 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9110 -4.3565 1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7750 -5.0861 3.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7529 -5.0145 4.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5631 -5.7062 5.1064 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8180 -4.2240 3.8717 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9286 -3.5201 2.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9347 -2.7696 2.5339 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1275 -1.3220 0.9333 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2101 -0.7250 0.3003 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8032 -0.9139 0.2393 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8313 0.4518 -0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7814 -2.1981 -4.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0318 -3.2208 -5.1650 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8912 -4.2478 -4.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1450 -5.3560 -5.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7274 -3.7573 -5.6482 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7818 -3.9005 -7.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8278 -1.2368 -6.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 -2.5948 -7.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5589 -0.9464 -7.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7150 -2.9770 -5.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1697 -1.0681 -3.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5647 -0.8346 -2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8350 -3.1970 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7122 -1.7332 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1968 0.5551 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1588 -0.3264 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 -0.2541 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4395 0.4882 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0646 1.8196 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7367 2.4650 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 2.4820 -0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 3.7891 2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 0.8257 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 0.2104 4.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1217 2.5123 6.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4326 1.8552 7.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9438 -1.0614 6.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7481 -0.9095 8.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2465 -0.7480 6.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9924 2.2058 5.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3910 1.2424 6.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2032 1.7873 7.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4384 0.8715 4.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6877 -0.9159 4.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0235 0.2630 3.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5063 1.8798 6.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 -0.9681 6.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 0.4106 7.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 0.2063 8.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 -1.3202 8.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 -0.9264 3.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -2.3361 4.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 1.0167 4.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 2.0925 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 6.1049 -2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 5.5301 -2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 6.0783 -4.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 4.3525 -4.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5285 5.8920 -4.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6068 4.8558 -5.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2400 3.8644 -3.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 2.8139 -4.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5983 3.6541 -6.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5291 4.6834 -5.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0606 2.6852 -4.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 1.6638 -5.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5817 3.2214 -5.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6166 2.1717 -7.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8657 0.2486 -5.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4526 0.7925 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79161 1 0 80162 1 1 81163 1 0 M END PDB for NP0004307 (Muraymycin A2)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -4.525 -1.577 -6.907 0.00 0.00 C+0 HETATM 2 O UNK 0 -5.796 -1.708 -6.308 0.00 0.00 O+0 HETATM 3 C UNK 0 -5.731 -2.645 -5.250 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.402 -2.139 -4.038 0.00 0.00 C+0 HETATM 5 O UNK 0 -6.138 -2.774 -2.836 0.00 0.00 O+0 HETATM 6 C UNK 0 -5.695 -1.849 -1.865 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.461 -2.344 -1.251 0.00 0.00 C+0 HETATM 8 N UNK 0 -3.775 -1.482 -0.337 0.00 0.00 N+0 HETATM 9 C UNK 0 -3.409 -0.230 -0.819 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.198 0.383 -0.149 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.941 1.779 -0.689 0.00 0.00 C+0 HETATM 12 N UNK 0 -0.675 2.244 -0.227 0.00 0.00 N+0 HETATM 13 C UNK 0 -0.293 2.375 1.089 0.00 0.00 C+0 HETATM 14 O UNK 0 -1.145 2.058 1.976 0.00 0.00 O+0 HETATM 15 C UNK 0 1.018 2.837 1.633 0.00 0.00 C+0 HETATM 16 N UNK 0 1.324 1.830 2.642 0.00 0.00 N+0 HETATM 17 C UNK 0 1.678 2.181 3.987 0.00 0.00 C+0 HETATM 18 O UNK 0 1.706 3.422 4.243 0.00 0.00 O+0 HETATM 19 C UNK 0 1.992 1.174 5.009 0.00 0.00 C+0 HETATM 20 N UNK 0 3.130 1.559 5.837 0.00 0.00 N+0 HETATM 21 C UNK 0 4.178 0.665 6.052 0.00 0.00 C+0 HETATM 22 O UNK 0 4.115 -0.502 5.520 0.00 0.00 O+0 HETATM 23 N UNK 0 5.351 0.901 6.820 0.00 0.00 N+0 HETATM 24 C UNK 0 6.370 -0.093 6.995 0.00 0.00 C+0 HETATM 25 C UNK 0 6.770 -0.302 8.400 0.00 0.00 C+0 HETATM 26 O UNK 0 6.239 0.328 9.359 0.00 0.00 O+0 HETATM 27 O UNK 0 7.766 -1.214 8.757 0.00 0.00 O+0 HETATM 28 C UNK 0 7.594 0.135 6.130 0.00 0.00 C+0 HETATM 29 C UNK 0 8.288 1.429 6.387 0.00 0.00 C+0 HETATM 30 C UNK 0 7.186 0.066 4.666 0.00 0.00 C+0 HETATM 31 C UNK 0 0.790 0.964 5.922 0.00 0.00 C+0 HETATM 32 C UNK 0 1.159 -0.082 6.990 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.089 -0.564 7.673 0.00 0.00 C+0 HETATM 34 N UNK 0 -0.934 -1.258 6.711 0.00 0.00 N+0 HETATM 35 C UNK 0 -1.035 -0.733 5.550 0.00 0.00 C+0 HETATM 36 N UNK 0 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HETATM 56 C UNK 0 4.057 2.269 1.923 0.00 0.00 C+0 HETATM 57 C UNK 0 3.432 4.679 1.799 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.538 -3.079 -2.135 0.00 0.00 C+0 HETATM 59 O UNK 0 -2.299 -2.749 -2.071 0.00 0.00 O+0 HETATM 60 O UNK 0 -3.978 -4.062 -2.969 0.00 0.00 O+0 HETATM 61 C UNK 0 -6.902 -1.778 -0.950 0.00 0.00 C+0 HETATM 62 O UNK 0 -7.203 -3.021 -0.393 0.00 0.00 O+0 HETATM 63 C UNK 0 -8.183 -2.792 0.554 0.00 0.00 C+0 HETATM 64 N UNK 0 -7.984 -3.576 1.749 0.00 0.00 N+0 HETATM 65 C UNK 0 -6.911 -4.356 1.926 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.775 -5.086 3.086 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.753 -5.014 4.077 0.00 0.00 C+0 HETATM 68 O UNK 0 -7.563 -5.706 5.106 0.00 0.00 O+0 HETATM 69 N UNK 0 -8.818 -4.224 3.872 0.00 0.00 N+0 HETATM 70 C UNK 0 -8.929 -3.520 2.732 0.00 0.00 C+0 HETATM 71 O UNK 0 -9.935 -2.770 2.534 0.00 0.00 O+0 HETATM 72 C UNK 0 -8.127 -1.322 0.933 0.00 0.00 C+0 HETATM 73 O UNK 0 -9.210 -0.725 0.300 0.00 0.00 O+0 HETATM 74 C UNK 0 -6.803 -0.914 0.239 0.00 0.00 C+0 HETATM 75 O 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H UNK 0 -2.065 1.820 -1.779 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.737 2.465 -0.277 0.00 0.00 H+0 HETATM 96 H UNK 0 0.001 2.482 -0.976 0.00 0.00 H+0 HETATM 97 H UNK 0 0.896 3.789 2.211 0.00 0.00 H+0 HETATM 98 H UNK 0 1.285 0.826 2.406 0.00 0.00 H+0 HETATM 99 H UNK 0 2.177 0.210 4.542 0.00 0.00 H+0 HETATM 100 H UNK 0 3.122 2.512 6.250 0.00 0.00 H+0 HETATM 101 H UNK 0 5.433 1.855 7.258 0.00 0.00 H+0 HETATM 102 H UNK 0 5.944 -1.061 6.615 0.00 0.00 H+0 HETATM 103 H UNK 0 8.748 -0.910 8.752 0.00 0.00 H+0 HETATM 104 H UNK 0 8.246 -0.748 6.295 0.00 0.00 H+0 HETATM 105 H UNK 0 7.992 2.206 5.648 0.00 0.00 H+0 HETATM 106 H UNK 0 9.391 1.242 6.221 0.00 0.00 H+0 HETATM 107 H UNK 0 8.203 1.787 7.437 0.00 0.00 H+0 HETATM 108 H UNK 0 6.438 0.872 4.477 0.00 0.00 H+0 HETATM 109 H UNK 0 6.688 -0.916 4.472 0.00 0.00 H+0 HETATM 110 H UNK 0 8.024 0.263 3.982 0.00 0.00 H+0 HETATM 111 H UNK 0 0.506 1.880 6.468 0.00 0.00 H+0 HETATM 112 H UNK 0 1.622 -0.968 6.513 0.00 0.00 H+0 HETATM 113 H UNK 0 1.791 0.411 7.734 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.672 0.206 8.182 0.00 0.00 H+0 HETATM 115 H UNK 0 0.213 -1.320 8.428 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.066 -0.926 3.678 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.266 -2.336 4.749 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.737 1.017 4.413 0.00 0.00 H+0 HETATM 119 H UNK 0 2.186 2.092 -0.002 0.00 0.00 H+0 HETATM 120 H UNK 0 2.176 6.105 -2.186 0.00 0.00 H+0 HETATM 121 H UNK 0 0.516 5.530 -2.258 0.00 0.00 H+0 HETATM 122 H UNK 0 1.197 6.078 -4.373 0.00 0.00 H+0 HETATM 123 H UNK 0 0.910 4.353 -4.391 0.00 0.00 H+0 HETATM 124 H UNK 0 3.529 5.892 -4.725 0.00 0.00 H+0 HETATM 125 H UNK 0 2.607 4.856 -5.826 0.00 0.00 H+0 HETATM 126 H UNK 0 4.240 3.864 -3.466 0.00 0.00 H+0 HETATM 127 H UNK 0 3.248 2.814 -4.653 0.00 0.00 H+0 HETATM 128 H UNK 0 4.598 3.654 -6.495 0.00 0.00 H+0 HETATM 129 H UNK 0 5.529 4.683 -5.369 0.00 0.00 H+0 HETATM 130 H UNK 0 6.061 2.685 -4.052 0.00 0.00 H+0 HETATM 131 H UNK 0 5.022 1.664 -5.191 0.00 0.00 H+0 HETATM 132 H UNK 0 7.582 3.221 -5.890 0.00 0.00 H+0 HETATM 133 H UNK 0 6.617 2.172 -7.028 0.00 0.00 H+0 HETATM 134 H UNK 0 6.866 0.249 -5.566 0.00 0.00 H+0 HETATM 135 H UNK 0 8.453 0.793 -6.291 0.00 0.00 H+0 HETATM 136 H UNK 0 9.938 1.524 -4.913 0.00 0.00 H+0 HETATM 137 H UNK 0 5.919 0.200 -1.905 0.00 0.00 H+0 HETATM 138 H UNK 0 7.021 2.683 -1.642 0.00 0.00 H+0 HETATM 139 H UNK 0 8.622 1.984 -1.429 0.00 0.00 H+0 HETATM 140 H UNK 0 4.048 3.466 0.174 0.00 0.00 H+0 HETATM 141 H UNK 0 5.105 2.029 1.535 0.00 0.00 H+0 HETATM 142 H UNK 0 3.558 1.306 1.979 0.00 0.00 H+0 HETATM 143 H UNK 0 4.265 2.673 2.955 0.00 0.00 H+0 HETATM 144 H UNK 0 3.769 4.634 2.851 0.00 0.00 H+0 HETATM 145 H UNK 0 4.148 5.394 1.302 0.00 0.00 H+0 HETATM 146 H UNK 0 2.435 5.175 1.672 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.659 -5.036 -2.900 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.747 -1.395 -1.592 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.169 -3.065 0.079 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.162 -4.391 1.131 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.899 -5.708 3.216 0.00 0.00 H+0 HETATM 152 H UNK 0 -9.551 -4.166 4.608 0.00 0.00 H+0 HETATM 153 H UNK 0 -8.096 -1.155 2.005 0.00 0.00 H+0 HETATM 154 H UNK 0 -9.260 0.244 0.395 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.025 -1.190 0.959 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.253 0.522 -0.942 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.647 -2.789 -6.000 0.00 0.00 H+0 HETATM 158 H UNK 0 -9.872 -3.774 -4.227 0.00 0.00 H+0 HETATM 159 H UNK 0 -8.448 -4.620 -3.521 0.00 0.00 H+0 HETATM 160 H UNK 0 -9.077 -6.243 -4.787 0.00 0.00 H+0 HETATM 161 H UNK 0 -8.395 -5.343 -6.092 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.413 -4.721 -5.213 0.00 0.00 H+0 HETATM 163 H UNK 0 -6.593 -3.058 -7.500 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 CONECT 3 2 4 80 85 CONECT 4 3 5 76 86 CONECT 5 4 6 CONECT 6 5 7 61 87 CONECT 7 6 8 58 88 CONECT 8 7 9 89 CONECT 9 8 10 90 91 CONECT 10 9 11 92 93 CONECT 11 10 12 94 95 CONECT 12 11 13 96 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 38 97 CONECT 16 15 17 98 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 31 99 CONECT 20 19 21 100 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 101 CONECT 24 23 25 28 102 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 103 CONECT 28 24 29 30 104 CONECT 29 28 105 106 107 CONECT 30 28 108 109 110 CONECT 31 19 32 37 111 CONECT 32 31 33 112 113 CONECT 33 32 34 114 115 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 116 117 CONECT 37 35 31 118 CONECT 38 15 39 55 119 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 120 121 CONECT 43 42 44 122 123 CONECT 44 43 45 124 125 CONECT 45 44 46 126 127 CONECT 46 45 47 128 129 CONECT 47 46 48 130 131 CONECT 48 47 49 132 133 CONECT 49 48 50 134 135 CONECT 50 49 51 52 CONECT 51 50 136 CONECT 52 50 53 54 CONECT 53 52 137 CONECT 54 52 138 139 CONECT 55 38 56 57 140 CONECT 56 55 141 142 143 CONECT 57 55 144 145 146 CONECT 58 7 59 60 CONECT 59 58 CONECT 60 58 147 CONECT 61 6 62 74 148 CONECT 62 61 63 CONECT 63 62 64 72 149 CONECT 64 63 65 70 CONECT 65 64 66 150 CONECT 66 65 67 151 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 152 CONECT 70 69 71 64 CONECT 71 70 CONECT 72 63 73 74 153 CONECT 73 72 154 CONECT 74 72 75 61 155 CONECT 75 74 156 CONECT 76 4 77 CONECT 77 76 78 80 157 CONECT 78 77 79 158 159 CONECT 79 78 160 161 CONECT 80 77 81 3 162 CONECT 81 80 163 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 3 CONECT 86 4 CONECT 87 6 CONECT 88 7 CONECT 89 8 CONECT 90 9 CONECT 91 9 CONECT 92 10 CONECT 93 10 CONECT 94 11 CONECT 95 11 CONECT 96 12 CONECT 97 15 CONECT 98 16 CONECT 99 19 CONECT 100 20 CONECT 101 23 CONECT 102 24 CONECT 103 27 CONECT 104 28 CONECT 105 29 CONECT 106 29 CONECT 107 29 CONECT 108 30 CONECT 109 30 CONECT 110 30 CONECT 111 31 CONECT 112 32 CONECT 113 32 CONECT 114 33 CONECT 115 33 CONECT 116 36 CONECT 117 36 CONECT 118 37 CONECT 119 38 CONECT 120 42 CONECT 121 42 CONECT 122 43 CONECT 123 43 CONECT 124 44 CONECT 125 44 CONECT 126 45 CONECT 127 45 CONECT 128 46 CONECT 129 46 CONECT 130 47 CONECT 131 47 CONECT 132 48 CONECT 133 48 CONECT 134 49 CONECT 135 49 CONECT 136 51 CONECT 137 53 CONECT 138 54 CONECT 139 54 CONECT 140 55 CONECT 141 56 CONECT 142 56 CONECT 143 56 CONECT 144 57 CONECT 145 57 CONECT 146 57 CONECT 147 60 CONECT 148 61 CONECT 149 63 CONECT 150 65 CONECT 151 66 CONECT 152 69 CONECT 153 72 CONECT 154 73 CONECT 155 74 CONECT 156 75 CONECT 157 77 CONECT 158 78 CONECT 159 78 CONECT 160 79 CONECT 161 79 CONECT 162 80 CONECT 163 81 MASTER 0 0 0 0 0 0 0 0 163 0 332 0 END SMILES for NP0004307 (Muraymycin A2)[H]ON(C(=N[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@]([H])([C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C(=NC([H])([H])C1([H])[H])N([H])[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])[C@]([H])(C(=O)O[H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])OC([H])([H])[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0004307 (Muraymycin A2)InChI=1S/C48H82N14O19/c1-22(2)28(42(70)71)59-47(74)60-29(24-14-18-55-46(52)56-24)40(69)58-30(35(23(3)4)79-27(64)13-10-8-6-7-9-11-19-62(76)45(50)51)39(68)54-17-12-16-53-31(43(72)73)36(81-44-38(77-5)32(65)25(21-49)78-44)37-33(66)34(67)41(80-37)61-20-15-26(63)57-48(61)75/h15,20,22-25,28-38,41,44,53,65-67,76H,6-14,16-19,21,49H2,1-5H3,(H3,50,51)(H,54,68)(H,58,69)(H,70,71)(H,72,73)(H3,52,55,56)(H,57,63,75)(H2,59,60,74)/t24-,25+,28-,29-,30-,31-,32+,33-,34+,35-,36+,37-,38+,41+,44-/m0/s1 3D Structure for NP0004307 (Muraymycin A2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C48H82N14O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1159.2630 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1158.58807 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2R)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-2-{[9-(N-hydroxycarbamimidamido)nonanoyl]oxy}-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2R)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-2-{[9-(N-hydroxycarbamimidamido)nonanoyl]oxy}-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@@H]1[C@H](O)[C@@H](CN)O[C@H]1O[C@H](C(NCCCNC(=O)[C@@H](NC(=O)C(NC(=O)N[C@@H](C(C)C)C(O)=O)C1CCN=C(N)N1)[C@@H](OC(=O)CCCCCCCCN(O)C(N)=N)C(C)C)C(O)=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C48H82N14O19/c1-22(2)28(42(70)71)59-47(74)60-29(24-14-18-55-46(52)56-24)40(69)58-30(35(23(3)4)79-27(64)13-10-8-6-7-9-11-19-62(76)45(50)51)39(68)54-17-12-16-53-31(43(72)73)36(81-44-38(77-5)32(65)25(21-49)78-44)37-33(66)34(67)41(80-37)61-20-15-26(63)57-48(61)75/h15,20,22-25,28-38,41,44,53,65-67,76H,6-14,16-19,21,49H2,1-5H3,(H3,50,51)(H,54,68)(H,58,69)(H,70,71)(H,72,73)(H3,52,55,56)(H,57,63,75)(H2,59,60,74)/t24?,25-,28+,29?,30+,31?,32-,33+,34-,35+,36-,37+,38-,41-,44+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NKJKSPSDTLFYLP-UOQVWMTISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA016747 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78445693 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139587762 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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