Showing NP-Card for Muraymycin B6 (NP0004315)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:48:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:48:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004315 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Muraymycin B6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Muraymycin B6 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-[(S)-{[(1S,2S)-1-[(3-{[(1S,2S)-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]-3-methyl-2-[(6-methylheptanoyl)oxy]butyl]-C-hydroxycarbonimidoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004315 (Muraymycin B6)Mrv1652307012117523D 152155 0 0 0 0 999 V2000 7.5692 1.1001 1.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8477 0.2241 1.0127 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0095 -0.6252 1.6290 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5842 -0.1988 1.3295 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7502 -0.4403 2.4291 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 0.6968 2.6765 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5322 0.3726 2.5068 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6759 1.5469 2.6625 N 0 0 1 0 0 0 0 0 0 0 0 0 0.9512 2.4960 1.5980 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0632 3.5987 1.6201 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4704 3.0611 1.4076 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5291 2.3595 0.1394 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6826 1.7422 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 1.7730 0.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7460 1.0051 -1.6863 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6161 -0.1296 -1.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1828 -1.4401 -1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 -1.5548 -1.8171 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7730 -2.7211 -1.1224 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4392 -3.7410 -2.0762 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0038 -5.0566 -2.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7888 -5.3125 -1.1283 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6407 -6.0106 -3.0854 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 -6.8644 -4.0054 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9189 -6.7479 -4.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 -5.8784 -4.2576 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -7.7185 -5.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2603 -6.7890 -5.2686 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8692 -7.8088 -6.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2124 -5.4279 -5.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 -3.1865 0.2789 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6204 -2.1290 1.2224 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5126 -1.3210 1.8041 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2246 -1.5008 1.2418 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -2.4847 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 -2.6256 -0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 -3.5073 0.2202 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 2.0063 -2.6516 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1614 2.9938 -2.7634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2981 4.2845 -2.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4853 4.5774 -1.9088 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 5.4092 -2.4119 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0668 5.1564 -2.4103 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6246 4.3703 -3.5353 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1595 4.2817 -3.4391 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6599 3.4538 -4.5957 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1728 3.3863 -4.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 3.9677 -5.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5568 1.5929 -4.0330 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6370 0.5814 -4.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3266 1.2555 -4.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 -0.7413 3.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 -0.4908 4.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 -2.0270 3.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 1.2851 3.9926 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5407 2.3908 4.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 2.4384 5.6904 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2246 3.2495 5.9520 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 2.8667 6.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 3.6883 7.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 4.8722 6.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 5.6080 6.5283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0631 5.2048 5.4777 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 4.4150 5.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 4.8065 4.4588 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2998 1.0324 6.1432 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8959 0.9598 7.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2654 0.3512 5.1529 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5261 0.1890 5.7615 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1738 -0.9680 0.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8943 -2.1301 0.1981 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9946 -3.3536 0.3143 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7938 -4.5438 0.2329 N 0 0 2 0 0 0 0 0 0 0 0 0 5.9310 -2.0454 1.2651 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1114 -2.6810 0.9576 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2099 1.6982 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8771 1.8949 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2134 0.6687 2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1064 -0.4741 2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5077 0.8428 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 1.4591 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3544 0.0581 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3057 1.2099 2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9305 2.9677 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0159 1.9901 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0663 4.0363 2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 4.4021 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 2.4420 2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1172 3.9645 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6669 2.2921 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 0.6627 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6107 0.0934 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8416 -2.7269 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 -3.5213 -2.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 -6.9298 -2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4047 -7.9825 -3.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 -7.6052 -6.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2743 -6.9677 -4.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 -8.7371 -5.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7918 -8.1427 -6.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0986 -7.4624 -6.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2013 -4.9982 -5.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6014 -5.5096 -6.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9202 -4.7553 -5.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 -4.1017 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2299 -2.5524 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3629 -1.4148 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7891 -0.2277 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4225 -1.5423 2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 -3.5459 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 -1.9057 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -4.4599 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0824 2.5795 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6253 6.0184 -3.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6311 6.1041 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 6.1419 -2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 4.6899 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 3.2896 -3.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3476 4.7775 -4.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6112 5.3094 -3.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 3.7580 -2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 2.3890 -4.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 3.1550 -3.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 4.2834 -4.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5495 2.5059 -5.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2475 5.0990 -5.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 3.5962 -6.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 3.6866 -6.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9616 2.5452 -4.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6215 0.2804 -5.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5398 -0.3362 -3.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6282 1.0936 -4.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4367 1.4206 -4.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 0.2016 -5.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 1.8439 -5.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 -2.6884 4.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 1.7178 3.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2630 2.9439 6.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4105 1.9214 7.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5959 3.3623 7.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0151 6.1301 4.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 0.5201 6.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7525 1.4744 7.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9481 -0.6383 4.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 -0.0253 5.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3398 -2.1474 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3907 -3.3235 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3103 -3.3708 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6644 -5.0630 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 -5.1678 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4968 -2.6165 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7128 -2.1334 0.3723 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 46 48 1 0 0 0 0 38 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 7 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 6 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 57 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 4 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 71 74 1 0 0 0 0 74 75 1 0 0 0 0 74 3 1 0 0 0 0 37 31 1 0 0 0 0 68 55 1 0 0 0 0 64 58 1 0 0 0 0 1 76 1 0 0 0 0 1 77 1 0 0 0 0 1 78 1 0 0 0 0 3 79 1 1 0 0 0 4 80 1 6 0 0 0 6 81 1 6 0 0 0 7 82 1 6 0 0 0 8 83 1 0 0 0 0 9 84 1 0 0 0 0 9 85 1 0 0 0 0 10 86 1 0 0 0 0 10 87 1 0 0 0 0 11 88 1 0 0 0 0 11 89 1 0 0 0 0 12 90 1 0 0 0 0 15 91 1 6 0 0 0 16 92 1 0 0 0 0 19 93 1 1 0 0 0 20 94 1 0 0 0 0 23 95 1 0 0 0 0 24 96 1 1 0 0 0 27 97 1 0 0 0 0 28 98 1 1 0 0 0 29 99 1 0 0 0 0 29100 1 0 0 0 0 29101 1 0 0 0 0 30102 1 0 0 0 0 30103 1 0 0 0 0 30104 1 0 0 0 0 31105 1 1 0 0 0 32106 1 0 0 0 0 32107 1 0 0 0 0 33108 1 0 0 0 0 33109 1 0 0 0 0 36110 1 0 0 0 0 36111 1 0 0 0 0 37112 1 0 0 0 0 38113 1 1 0 0 0 42114 1 0 0 0 0 42115 1 0 0 0 0 43116 1 0 0 0 0 43117 1 0 0 0 0 44118 1 0 0 0 0 44119 1 0 0 0 0 45120 1 0 0 0 0 45121 1 0 0 0 0 46122 1 1 0 0 0 47123 1 0 0 0 0 47124 1 0 0 0 0 47125 1 0 0 0 0 48126 1 0 0 0 0 48127 1 0 0 0 0 48128 1 0 0 0 0 49129 1 6 0 0 0 50130 1 0 0 0 0 50131 1 0 0 0 0 50132 1 0 0 0 0 51133 1 0 0 0 0 51134 1 0 0 0 0 51135 1 0 0 0 0 54136 1 0 0 0 0 55137 1 6 0 0 0 57138 1 1 0 0 0 59139 1 0 0 0 0 60140 1 0 0 0 0 63141 1 0 0 0 0 66142 1 1 0 0 0 67143 1 0 0 0 0 68144 1 6 0 0 0 69145 1 0 0 0 0 71146 1 6 0 0 0 72147 1 0 0 0 0 72148 1 0 0 0 0 73149 1 0 0 0 0 73150 1 0 0 0 0 74151 1 1 0 0 0 75152 1 0 0 0 0 M END 3D MOL for NP0004315 (Muraymycin B6)RDKit 3D 152155 0 0 0 0 0 0 0 0999 V2000 7.5692 1.1001 1.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8477 0.2241 1.0127 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0095 -0.6252 1.6290 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5842 -0.1988 1.3295 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7502 -0.4403 2.4291 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 0.6968 2.6765 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5322 0.3726 2.5068 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6759 1.5469 2.6625 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 2.4960 1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 3.5987 1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4704 3.0611 1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5291 2.3595 0.1394 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6826 1.7422 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 1.7730 0.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7460 1.0051 -1.6863 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6161 -0.1296 -1.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1828 -1.4401 -1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 -1.5548 -1.8171 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7730 -2.7211 -1.1224 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4392 -3.7410 -2.0762 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0038 -5.0566 -2.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7888 -5.3125 -1.1283 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6407 -6.0106 -3.0854 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 -6.8644 -4.0054 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9189 -6.7479 -4.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 -5.8784 -4.2576 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -7.7185 -5.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2603 -6.7890 -5.2686 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8692 -7.8088 -6.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2124 -5.4279 -5.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 -3.1865 0.2789 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6204 -2.1290 1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 -1.3210 1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 -1.5008 1.2418 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -2.4847 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 -2.6256 -0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 -3.5073 0.2202 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 2.0063 -2.6516 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1614 2.9938 -2.7634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2981 4.2845 -2.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4853 4.5774 -1.9088 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 5.4092 -2.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 5.1564 -2.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 4.3703 -3.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 4.2817 -3.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 3.4538 -4.5957 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1728 3.3863 -4.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 3.9677 -5.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5568 1.5929 -4.0330 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6370 0.5814 -4.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3266 1.2555 -4.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 -0.7413 3.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 -0.4908 4.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 -2.0270 3.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 1.2851 3.9926 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5407 2.3908 4.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 2.4384 5.6904 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2246 3.2495 5.9520 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 2.8667 6.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 3.6883 7.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 4.8722 6.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 5.6080 6.5283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0631 5.2048 5.4777 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 4.4150 5.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 4.8065 4.4588 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2998 1.0324 6.1432 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8959 0.9598 7.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2654 0.3512 5.1529 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5261 0.1890 5.7615 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1738 -0.9680 0.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8943 -2.1301 0.1981 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9946 -3.3536 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7938 -4.5438 0.2329 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9310 -2.0454 1.2651 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1114 -2.6810 0.9576 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2099 1.6982 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8771 1.8949 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2134 0.6687 2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1064 -0.4741 2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5077 0.8428 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 1.4591 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3544 0.0581 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3057 1.2099 2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 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1 0 68 69 1 0 4 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 71 74 1 0 74 75 1 0 74 3 1 0 37 31 1 0 68 55 1 0 64 58 1 0 1 76 1 0 1 77 1 0 1 78 1 0 3 79 1 1 4 80 1 6 6 81 1 6 7 82 1 6 8 83 1 0 9 84 1 0 9 85 1 0 10 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 15 91 1 6 16 92 1 0 19 93 1 1 20 94 1 0 23 95 1 0 24 96 1 1 27 97 1 0 28 98 1 1 29 99 1 0 29100 1 0 29101 1 0 30102 1 0 30103 1 0 30104 1 0 31105 1 1 32106 1 0 32107 1 0 33108 1 0 33109 1 0 36110 1 0 36111 1 0 37112 1 0 38113 1 1 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 1 47123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 49129 1 6 50130 1 0 50131 1 0 50132 1 0 51133 1 0 51134 1 0 51135 1 0 54136 1 0 55137 1 6 57138 1 1 59139 1 0 60140 1 0 63141 1 0 66142 1 1 67143 1 0 68144 1 6 69145 1 0 71146 1 6 72147 1 0 72148 1 0 73149 1 0 73150 1 0 74151 1 1 75152 1 0 M END 3D SDF for NP0004315 (Muraymycin B6)Mrv1652307012117523D 152155 0 0 0 0 999 V2000 7.5692 1.1001 1.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8477 0.2241 1.0127 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0095 -0.6252 1.6290 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5842 -0.1988 1.3295 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7502 -0.4403 2.4291 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 0.6968 2.6765 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5322 0.3726 2.5068 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6759 1.5469 2.6625 N 0 0 1 0 0 0 0 0 0 0 0 0 0.9512 2.4960 1.5980 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0632 3.5987 1.6201 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4704 3.0611 1.4076 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5291 2.3595 0.1394 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6826 1.7422 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 1.7730 0.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7460 1.0051 -1.6863 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6161 -0.1296 -1.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1828 -1.4401 -1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 -1.5548 -1.8171 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7730 -2.7211 -1.1224 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4392 -3.7410 -2.0762 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0038 -5.0566 -2.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7888 -5.3125 -1.1283 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6407 -6.0106 -3.0854 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 -6.8644 -4.0054 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9189 -6.7479 -4.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 -5.8784 -4.2576 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -7.7185 -5.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2603 -6.7890 -5.2686 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8692 -7.8088 -6.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2124 -5.4279 -5.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 -3.1865 0.2789 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6204 -2.1290 1.2224 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5126 -1.3210 1.8041 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2246 -1.5008 1.2418 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -2.4847 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 -2.6256 -0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 -3.5073 0.2202 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 2.0063 -2.6516 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1614 2.9938 -2.7634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2981 4.2845 -2.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4853 4.5774 -1.9088 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 5.4092 -2.4119 C 0 0 1 0 0 0 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0 0 0 0 0 0 0 0 0 2.2475 5.0990 -5.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 3.5962 -6.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 3.6866 -6.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9616 2.5452 -4.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6215 0.2804 -5.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5398 -0.3362 -3.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6282 1.0936 -4.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4367 1.4206 -4.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 0.2016 -5.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 1.8439 -5.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 -2.6884 4.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 1.7178 3.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2630 2.9439 6.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4105 1.9214 7.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5959 3.3623 7.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0151 6.1301 4.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 0.5201 6.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7525 1.4744 7.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9481 -0.6383 4.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 -0.0253 5.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3398 -2.1474 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3907 -3.3235 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3103 -3.3708 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6644 -5.0630 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 -5.1678 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4968 -2.6165 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7128 -2.1334 0.3723 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 46 48 1 0 0 0 0 38 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 7 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 6 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 57 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 4 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 71 74 1 0 0 0 0 74 75 1 0 0 0 0 74 3 1 0 0 0 0 37 31 1 0 0 0 0 68 55 1 0 0 0 0 64 58 1 0 0 0 0 1 76 1 0 0 0 0 1 77 1 0 0 0 0 1 78 1 0 0 0 0 3 79 1 1 0 0 0 4 80 1 6 0 0 0 6 81 1 6 0 0 0 7 82 1 6 0 0 0 8 83 1 0 0 0 0 9 84 1 0 0 0 0 9 85 1 0 0 0 0 10 86 1 0 0 0 0 10 87 1 0 0 0 0 11 88 1 0 0 0 0 11 89 1 0 0 0 0 12 90 1 0 0 0 0 15 91 1 6 0 0 0 16 92 1 0 0 0 0 19 93 1 1 0 0 0 20 94 1 0 0 0 0 23 95 1 0 0 0 0 24 96 1 1 0 0 0 27 97 1 0 0 0 0 28 98 1 1 0 0 0 29 99 1 0 0 0 0 29100 1 0 0 0 0 29101 1 0 0 0 0 30102 1 0 0 0 0 30103 1 0 0 0 0 30104 1 0 0 0 0 31105 1 1 0 0 0 32106 1 0 0 0 0 32107 1 0 0 0 0 33108 1 0 0 0 0 33109 1 0 0 0 0 36110 1 0 0 0 0 36111 1 0 0 0 0 37112 1 0 0 0 0 38113 1 1 0 0 0 42114 1 0 0 0 0 42115 1 0 0 0 0 43116 1 0 0 0 0 43117 1 0 0 0 0 44118 1 0 0 0 0 44119 1 0 0 0 0 45120 1 0 0 0 0 45121 1 0 0 0 0 46122 1 1 0 0 0 47123 1 0 0 0 0 47124 1 0 0 0 0 47125 1 0 0 0 0 48126 1 0 0 0 0 48127 1 0 0 0 0 48128 1 0 0 0 0 49129 1 6 0 0 0 50130 1 0 0 0 0 50131 1 0 0 0 0 50132 1 0 0 0 0 51133 1 0 0 0 0 51134 1 0 0 0 0 51135 1 0 0 0 0 54136 1 0 0 0 0 55137 1 6 0 0 0 57138 1 1 0 0 0 59139 1 0 0 0 0 60140 1 0 0 0 0 63141 1 0 0 0 0 66142 1 1 0 0 0 67143 1 0 0 0 0 68144 1 6 0 0 0 69145 1 0 0 0 0 71146 1 6 0 0 0 72147 1 0 0 0 0 72148 1 0 0 0 0 73149 1 0 0 0 0 73150 1 0 0 0 0 74151 1 1 0 0 0 75152 1 0 0 0 0 M END > <DATABASE_ID> NP0004315 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]([H])(N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[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@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[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] > <INCHI_IDENTIFIER> InChI=1S/C46H77N11O18/c1-20(2)11-8-9-12-26(59)73-34(22(5)6)29(54-39(64)28(23-13-17-51-44(48)52-23)56-45(69)55-27(21(3)4)41(65)66)38(63)50-16-10-15-49-30(42(67)68)35(75-43-37(71-7)31(60)24(19-47)72-43)36-32(61)33(62)40(74-36)57-18-14-25(58)53-46(57)70/h14,18,20-24,27-37,40,43,49,60-62H,8-13,15-17,19,47H2,1-7H3,(H,50,63)(H,54,64)(H,65,66)(H,67,68)(H3,48,51,52)(H,53,58,70)(H2,55,56,69)/t23-,24+,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,40+,43-/m0/s1 > <INCHI_KEY> YZEUTJAWYMCLNV-TXJLGKPFSA-N > <FORMULA> C46H77N11O18 > <MOLECULAR_WEIGHT> 1072.181 > <EXACT_MASS> 1071.544804683 > <JCHEM_ACCEPTOR_COUNT> 22 > <JCHEM_ATOM_COUNT> 152 > <JCHEM_AVERAGE_POLARIZABILITY> 107.91579150531254 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 14 > <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,2S)-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]-3-methyl-2-[(6-methylheptanoyl)oxy]butyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid > <ALOGPS_LOGP> -0.84 > <JCHEM_LOGP> -7.102274720645533 > <ALOGPS_LOGS> -3.41 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 3.3161849531688463 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.3746030514824485 > <JCHEM_PKA_STRONGEST_BASIC> 10.587894541613847 > <JCHEM_POLAR_SURFACE_AREA> 435.71000000000004 > <JCHEM_REFRACTIVITY> 256.30420000000015 > <JCHEM_ROTATABLE_BOND_COUNT> 30 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.21e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-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]-3-methyl-2-[(6-methylheptanoyl)oxy]butyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0004315 (Muraymycin B6)RDKit 3D 152155 0 0 0 0 0 0 0 0999 V2000 7.5692 1.1001 1.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8477 0.2241 1.0127 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0095 -0.6252 1.6290 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5842 -0.1988 1.3295 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7502 -0.4403 2.4291 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 0.6968 2.6765 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5322 0.3726 2.5068 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6759 1.5469 2.6625 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 2.4960 1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 3.5987 1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4704 3.0611 1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5291 2.3595 0.1394 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6826 1.7422 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 1.7730 0.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7460 1.0051 -1.6863 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6161 -0.1296 -1.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1828 -1.4401 -1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 -1.5548 -1.8171 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7730 -2.7211 -1.1224 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4392 -3.7410 -2.0762 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0038 -5.0566 -2.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7888 -5.3125 -1.1283 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6407 -6.0106 -3.0854 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 -6.8644 -4.0054 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9189 -6.7479 -4.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 -5.8784 -4.2576 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -7.7185 -5.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2603 -6.7890 -5.2686 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8692 -7.8088 -6.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2124 -5.4279 -5.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 -3.1865 0.2789 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6204 -2.1290 1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 -1.3210 1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 -1.5008 1.2418 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -2.4847 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 -2.6256 -0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 -3.5073 0.2202 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 2.0063 -2.6516 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1614 2.9938 -2.7634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2981 4.2845 -2.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4853 4.5774 -1.9088 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 5.4092 -2.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 5.1564 -2.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 4.3703 -3.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 4.2817 -3.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 3.4538 -4.5957 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1728 3.3863 -4.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 3.9677 -5.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5568 1.5929 -4.0330 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6370 0.5814 -4.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3266 1.2555 -4.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 -0.7413 3.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 -0.4908 4.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 -2.0270 3.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 1.2851 3.9926 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5407 2.3908 4.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 2.4384 5.6904 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2246 3.2495 5.9520 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 2.8667 6.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 3.6883 7.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 4.8722 6.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 5.6080 6.5283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0631 5.2048 5.4777 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 4.4150 5.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 4.8065 4.4588 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2998 1.0324 6.1432 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8959 0.9598 7.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2654 0.3512 5.1529 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5261 0.1890 5.7615 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1738 -0.9680 0.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8943 -2.1301 0.1981 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9946 -3.3536 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7938 -4.5438 0.2329 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9310 -2.0454 1.2651 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1114 -2.6810 0.9576 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2099 1.6982 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8771 1.8949 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2134 0.6687 2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1064 -0.4741 2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5077 0.8428 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 1.4591 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3544 0.0581 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3057 1.2099 2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9305 2.9677 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0159 1.9901 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0663 4.0363 2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 4.4021 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 2.4420 2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1172 3.9645 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6669 2.2921 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 0.6627 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6107 0.0934 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8416 -2.7269 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 -3.5213 -2.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 -6.9298 -2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4047 -7.9825 -3.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 -7.6052 -6.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2743 -6.9677 -4.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 -8.7371 -5.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7918 -8.1427 -6.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0986 -7.4624 -6.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2013 -4.9982 -5.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6014 -5.5096 -6.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9202 -4.7553 -5.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 -4.1017 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2299 -2.5524 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3629 -1.4148 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7891 -0.2277 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4225 -1.5423 2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 -3.5459 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 -1.9057 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -4.4599 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0824 2.5795 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6253 6.0184 -3.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6311 6.1041 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 6.1419 -2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 4.6899 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 3.2896 -3.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3476 4.7775 -4.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6112 5.3094 -3.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 3.7580 -2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 2.3890 -4.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 3.1550 -3.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 4.2834 -4.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5495 2.5059 -5.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2475 5.0990 -5.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 3.5962 -6.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 3.6866 -6.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9616 2.5452 -4.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6215 0.2804 -5.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5398 -0.3362 -3.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6282 1.0936 -4.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4367 1.4206 -4.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 0.2016 -5.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 1.8439 -5.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 -2.6884 4.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 1.7178 3.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2630 2.9439 6.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4105 1.9214 7.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5959 3.3623 7.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0151 6.1301 4.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 0.5201 6.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7525 1.4744 7.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9481 -0.6383 4.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 -0.0253 5.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3398 -2.1474 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3907 -3.3235 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3103 -3.3708 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6644 -5.0630 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 -5.1678 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4968 -2.6165 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7128 -2.1334 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 24 28 1 0 28 29 1 0 28 30 1 0 19 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 35 37 1 0 15 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 38 49 1 0 49 50 1 0 49 51 1 0 7 52 1 0 52 53 2 0 52 54 1 0 6 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 2 0 60 61 1 0 61 62 2 0 61 63 1 0 63 64 1 0 64 65 2 0 57 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 4 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 71 74 1 0 74 75 1 0 74 3 1 0 37 31 1 0 68 55 1 0 64 58 1 0 1 76 1 0 1 77 1 0 1 78 1 0 3 79 1 1 4 80 1 6 6 81 1 6 7 82 1 6 8 83 1 0 9 84 1 0 9 85 1 0 10 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 15 91 1 6 16 92 1 0 19 93 1 1 20 94 1 0 23 95 1 0 24 96 1 1 27 97 1 0 28 98 1 1 29 99 1 0 29100 1 0 29101 1 0 30102 1 0 30103 1 0 30104 1 0 31105 1 1 32106 1 0 32107 1 0 33108 1 0 33109 1 0 36110 1 0 36111 1 0 37112 1 0 38113 1 1 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 1 47123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 49129 1 6 50130 1 0 50131 1 0 50132 1 0 51133 1 0 51134 1 0 51135 1 0 54136 1 0 55137 1 6 57138 1 1 59139 1 0 60140 1 0 63141 1 0 66142 1 1 67143 1 0 68144 1 6 69145 1 0 71146 1 6 72147 1 0 72148 1 0 73149 1 0 73150 1 0 74151 1 1 75152 1 0 M END PDB for NP0004315 (Muraymycin B6)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 7.569 1.100 1.797 0.00 0.00 C+0 HETATM 2 O UNK 0 6.848 0.224 1.013 0.00 0.00 O+0 HETATM 3 C UNK 0 6.010 -0.625 1.629 0.00 0.00 C+0 HETATM 4 C UNK 0 4.584 -0.199 1.329 0.00 0.00 C+0 HETATM 5 O UNK 0 3.750 -0.440 2.429 0.00 0.00 O+0 HETATM 6 C UNK 0 2.966 0.697 2.676 0.00 0.00 C+0 HETATM 7 C UNK 0 1.532 0.373 2.507 0.00 0.00 C+0 HETATM 8 N UNK 0 0.676 1.547 2.663 0.00 0.00 N+0 HETATM 9 C UNK 0 0.951 2.496 1.598 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.063 3.599 1.620 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.470 3.061 1.408 0.00 0.00 C+0 HETATM 12 N UNK 0 -1.529 2.360 0.139 0.00 0.00 N+0 HETATM 13 C UNK 0 -2.683 1.742 -0.359 0.00 0.00 C+0 HETATM 14 O UNK 0 -3.757 1.773 0.301 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.746 1.005 -1.686 0.00 0.00 C+0 HETATM 16 N UNK 0 -3.616 -0.130 -1.386 0.00 0.00 N+0 HETATM 17 C UNK 0 -3.183 -1.440 -1.421 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.908 -1.555 -1.817 0.00 0.00 O+0 HETATM 19 C UNK 0 -3.773 -2.721 -1.122 0.00 0.00 C+0 HETATM 20 N UNK 0 -3.439 -3.741 -2.076 0.00 0.00 N+0 HETATM 21 C UNK 0 -4.004 -5.057 -2.052 0.00 0.00 C+0 HETATM 22 O UNK 0 -4.789 -5.313 -1.128 0.00 0.00 O+0 HETATM 23 N UNK 0 -3.641 -6.011 -3.085 0.00 0.00 N+0 HETATM 24 C UNK 0 -3.319 -6.864 -4.005 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.919 -6.748 -4.543 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.102 -5.878 -4.258 0.00 0.00 O+0 HETATM 27 O UNK 0 -1.481 -7.718 -5.474 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.260 -6.789 -5.269 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.869 -7.809 -6.302 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.212 -5.428 -5.888 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.208 -3.187 0.279 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.620 -2.129 1.222 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.513 -1.321 1.804 0.00 0.00 C+0 HETATM 34 N UNK 0 -1.225 -1.501 1.242 0.00 0.00 N+0 HETATM 35 C UNK 0 -0.867 -2.485 0.518 0.00 0.00 C+0 HETATM 36 N UNK 0 0.443 -2.626 -0.020 0.00 0.00 N+0 HETATM 37 N UNK 0 -1.830 -3.507 0.220 0.00 0.00 N+0 HETATM 38 C UNK 0 -3.234 2.006 -2.652 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.161 2.994 -2.763 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.298 4.285 -2.388 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.485 4.577 -1.909 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.387 5.409 -2.412 0.00 0.00 C+0 HETATM 43 C UNK 0 0.067 5.156 -2.410 0.00 0.00 C+0 HETATM 44 C UNK 0 0.625 4.370 -3.535 0.00 0.00 C+0 HETATM 45 C UNK 0 2.159 4.282 -3.439 0.00 0.00 C+0 HETATM 46 C UNK 0 2.660 3.454 -4.596 0.00 0.00 C+0 HETATM 47 C UNK 0 4.173 3.386 -4.503 0.00 0.00 C+0 HETATM 48 C UNK 0 2.265 3.968 -5.932 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.557 1.593 -4.033 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.637 0.581 -4.205 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.327 1.256 -4.838 0.00 0.00 C+0 HETATM 52 C UNK 0 0.995 -0.741 3.284 0.00 0.00 C+0 HETATM 53 O UNK 0 -0.055 -0.491 4.008 0.00 0.00 O+0 HETATM 54 O UNK 0 1.448 -2.027 3.343 0.00 0.00 O+0 HETATM 55 C UNK 0 3.330 1.285 3.993 0.00 0.00 C+0 HETATM 56 O UNK 0 2.541 2.391 4.308 0.00 0.00 O+0 HETATM 57 C UNK 0 2.379 2.438 5.690 0.00 0.00 C+0 HETATM 58 N UNK 0 1.225 3.249 5.952 0.00 0.00 N+0 HETATM 59 C UNK 0 0.266 2.867 6.809 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.843 3.688 7.011 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.918 4.872 6.319 0.00 0.00 C+0 HETATM 62 O UNK 0 -1.941 5.608 6.528 0.00 0.00 O+0 HETATM 63 N UNK 0 0.063 5.205 5.478 0.00 0.00 N+0 HETATM 64 C UNK 0 1.161 4.415 5.264 0.00 0.00 C+0 HETATM 65 O UNK 0 2.028 4.806 4.459 0.00 0.00 O+0 HETATM 66 C UNK 0 2.300 1.032 6.143 0.00 0.00 C+0 HETATM 67 O UNK 0 2.896 0.960 7.401 0.00 0.00 O+0 HETATM 68 C UNK 0 3.265 0.351 5.153 0.00 0.00 C+0 HETATM 69 O UNK 0 4.526 0.189 5.761 0.00 0.00 O+0 HETATM 70 O UNK 0 4.174 -0.968 0.266 0.00 0.00 O+0 HETATM 71 C UNK 0 4.894 -2.130 0.198 0.00 0.00 C+0 HETATM 72 C UNK 0 3.995 -3.354 0.314 0.00 0.00 C+0 HETATM 73 N UNK 0 4.794 -4.544 0.233 0.00 0.00 N+0 HETATM 74 C UNK 0 5.931 -2.045 1.265 0.00 0.00 C+0 HETATM 75 O UNK 0 7.111 -2.681 0.958 0.00 0.00 O+0 HETATM 76 H UNK 0 8.210 1.698 1.121 0.00 0.00 H+0 HETATM 77 H UNK 0 6.877 1.895 2.239 0.00 0.00 H+0 HETATM 78 H UNK 0 8.213 0.669 2.569 0.00 0.00 H+0 HETATM 79 H UNK 0 6.106 -0.474 2.745 0.00 0.00 H+0 HETATM 80 H UNK 0 4.508 0.843 1.008 0.00 0.00 H+0 HETATM 81 H UNK 0 3.220 1.459 1.878 0.00 0.00 H+0 HETATM 82 H UNK 0 1.354 0.058 1.422 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.306 1.210 2.603 0.00 0.00 H+0 HETATM 84 H UNK 0 1.931 2.968 1.789 0.00 0.00 H+0 HETATM 85 H UNK 0 1.016 1.990 0.609 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.066 4.036 2.638 0.00 0.00 H+0 HETATM 87 H UNK 0 0.158 4.402 0.916 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.846 2.442 2.228 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.117 3.965 1.313 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.667 2.292 -0.477 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.715 0.663 -1.909 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.611 0.093 -1.134 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.842 -2.727 -0.927 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.776 -3.521 -2.828 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.347 -6.930 -2.371 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.405 -7.982 -3.795 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.712 -7.605 -6.080 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.274 -6.968 -4.852 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.520 -8.737 -5.813 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.792 -8.143 -6.872 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.099 -7.462 -6.997 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.201 -4.998 -5.977 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.601 -5.510 -6.936 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.920 -4.755 -5.377 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.782 -4.102 0.499 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.230 -2.552 2.079 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.363 -1.415 0.743 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.789 -0.228 1.815 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.422 -1.542 2.916 0.00 0.00 H+0 HETATM 110 H UNK 0 0.940 -3.546 0.191 0.00 0.00 H+0 HETATM 111 H UNK 0 0.925 -1.906 -0.585 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.427 -4.460 -0.019 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.082 2.579 -2.191 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.625 6.018 -3.342 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.631 6.104 -1.540 0.00 0.00 H+0 HETATM 116 H UNK 0 0.622 6.142 -2.400 0.00 0.00 H+0 HETATM 117 H UNK 0 0.398 4.690 -1.433 0.00 0.00 H+0 HETATM 118 H UNK 0 0.306 3.290 -3.470 0.00 0.00 H+0 HETATM 119 H UNK 0 0.348 4.777 -4.518 0.00 0.00 H+0 HETATM 120 H UNK 0 2.611 5.309 -3.482 0.00 0.00 H+0 HETATM 121 H UNK 0 2.416 3.758 -2.494 0.00 0.00 H+0 HETATM 122 H UNK 0 2.291 2.389 -4.478 0.00 0.00 H+0 HETATM 123 H UNK 0 4.444 3.155 -3.452 0.00 0.00 H+0 HETATM 124 H UNK 0 4.684 4.283 -4.872 0.00 0.00 H+0 HETATM 125 H UNK 0 4.550 2.506 -5.087 0.00 0.00 H+0 HETATM 126 H UNK 0 2.248 5.099 -5.935 0.00 0.00 H+0 HETATM 127 H UNK 0 1.232 3.596 -6.204 0.00 0.00 H+0 HETATM 128 H UNK 0 2.986 3.687 -6.740 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.962 2.545 -4.542 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.622 0.280 -5.292 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.540 -0.336 -3.638 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.628 1.094 -4.049 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.437 1.421 -4.185 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.338 0.202 -5.145 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.250 1.844 -5.798 0.00 0.00 H+0 HETATM 136 H UNK 0 1.252 -2.688 4.074 0.00 0.00 H+0 HETATM 137 H UNK 0 4.402 1.718 3.936 0.00 0.00 H+0 HETATM 138 H UNK 0 3.263 2.944 6.132 0.00 0.00 H+0 HETATM 139 H UNK 0 0.411 1.921 7.305 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.596 3.362 7.696 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.015 6.130 4.956 0.00 0.00 H+0 HETATM 142 H UNK 0 1.360 0.520 6.072 0.00 0.00 H+0 HETATM 143 H UNK 0 3.753 1.474 7.423 0.00 0.00 H+0 HETATM 144 H UNK 0 2.948 -0.638 4.870 0.00 0.00 H+0 HETATM 145 H UNK 0 5.225 -0.025 5.105 0.00 0.00 H+0 HETATM 146 H UNK 0 5.340 -2.147 -0.833 0.00 0.00 H+0 HETATM 147 H UNK 0 3.391 -3.324 1.239 0.00 0.00 H+0 HETATM 148 H UNK 0 3.310 -3.371 -0.589 0.00 0.00 H+0 HETATM 149 H UNK 0 4.664 -5.063 -0.675 0.00 0.00 H+0 HETATM 150 H UNK 0 4.678 -5.168 1.062 0.00 0.00 H+0 HETATM 151 H UNK 0 5.497 -2.616 2.155 0.00 0.00 H+0 HETATM 152 H UNK 0 7.713 -2.133 0.372 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 1 3 CONECT 3 2 4 74 79 CONECT 4 3 5 70 80 CONECT 5 4 6 CONECT 6 5 7 55 81 CONECT 7 6 8 52 82 CONECT 8 7 9 83 CONECT 9 8 10 84 85 CONECT 10 9 11 86 87 CONECT 11 10 12 88 89 CONECT 12 11 13 90 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 38 91 CONECT 16 15 17 92 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 31 93 CONECT 20 19 21 94 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 95 CONECT 24 23 25 28 96 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 97 CONECT 28 24 29 30 98 CONECT 29 28 99 100 101 CONECT 30 28 102 103 104 CONECT 31 19 32 37 105 CONECT 32 31 33 106 107 CONECT 33 32 34 108 109 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 110 111 CONECT 37 35 31 112 CONECT 38 15 39 49 113 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 114 115 CONECT 43 42 44 116 117 CONECT 44 43 45 118 119 CONECT 45 44 46 120 121 CONECT 46 45 47 48 122 CONECT 47 46 123 124 125 CONECT 48 46 126 127 128 CONECT 49 38 50 51 129 CONECT 50 49 130 131 132 CONECT 51 49 133 134 135 CONECT 52 7 53 54 CONECT 53 52 CONECT 54 52 136 CONECT 55 6 56 68 137 CONECT 56 55 57 CONECT 57 56 58 66 138 CONECT 58 57 59 64 CONECT 59 58 60 139 CONECT 60 59 61 140 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 141 CONECT 64 63 65 58 CONECT 65 64 CONECT 66 57 67 68 142 CONECT 67 66 143 CONECT 68 66 69 55 144 CONECT 69 68 145 CONECT 70 4 71 CONECT 71 70 72 74 146 CONECT 72 71 73 147 148 CONECT 73 72 149 150 CONECT 74 71 75 3 151 CONECT 75 74 152 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 3 CONECT 80 4 CONECT 81 6 CONECT 82 7 CONECT 83 8 CONECT 84 9 CONECT 85 9 CONECT 86 10 CONECT 87 10 CONECT 88 11 CONECT 89 11 CONECT 90 12 CONECT 91 15 CONECT 92 16 CONECT 93 19 CONECT 94 20 CONECT 95 23 CONECT 96 24 CONECT 97 27 CONECT 98 28 CONECT 99 29 CONECT 100 29 CONECT 101 29 CONECT 102 30 CONECT 103 30 CONECT 104 30 CONECT 105 31 CONECT 106 32 CONECT 107 32 CONECT 108 33 CONECT 109 33 CONECT 110 36 CONECT 111 36 CONECT 112 37 CONECT 113 38 CONECT 114 42 CONECT 115 42 CONECT 116 43 CONECT 117 43 CONECT 118 44 CONECT 119 44 CONECT 120 45 CONECT 121 45 CONECT 122 46 CONECT 123 47 CONECT 124 47 CONECT 125 47 CONECT 126 48 CONECT 127 48 CONECT 128 48 CONECT 129 49 CONECT 130 50 CONECT 131 50 CONECT 132 50 CONECT 133 51 CONECT 134 51 CONECT 135 51 CONECT 136 54 CONECT 137 55 CONECT 138 57 CONECT 139 59 CONECT 140 60 CONECT 141 63 CONECT 142 66 CONECT 143 67 CONECT 144 68 CONECT 145 69 CONECT 146 71 CONECT 147 72 CONECT 148 72 CONECT 149 73 CONECT 150 73 CONECT 151 74 CONECT 152 75 MASTER 0 0 0 0 0 0 0 0 152 0 310 0 END SMILES for NP0004315 (Muraymycin B6)[H]OC(=O)[C@@]([H])(N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[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@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[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] INCHI for NP0004315 (Muraymycin B6)InChI=1S/C46H77N11O18/c1-20(2)11-8-9-12-26(59)73-34(22(5)6)29(54-39(64)28(23-13-17-51-44(48)52-23)56-45(69)55-27(21(3)4)41(65)66)38(63)50-16-10-15-49-30(42(67)68)35(75-43-37(71-7)31(60)24(19-47)72-43)36-32(61)33(62)40(74-36)57-18-14-25(58)53-46(57)70/h14,18,20-24,27-37,40,43,49,60-62H,8-13,15-17,19,47H2,1-7H3,(H,50,63)(H,54,64)(H,65,66)(H,67,68)(H3,48,51,52)(H,53,58,70)(H2,55,56,69)/t23-,24+,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,40+,43-/m0/s1 3D Structure for NP0004315 (Muraymycin B6) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C46H77N11O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1072.1810 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1071.54480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-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]-3-methyl-2-[(6-methylheptanoyl)oxy]butyl]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,2S)-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]-3-methyl-2-[(6-methylheptanoyl)oxy]butyl]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@H](NCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)[C@@H]1CCN=C(N)N1)[C@@H](OC(=O)CCCCC(C)C)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/C46H77N11O18/c1-20(2)11-8-9-12-26(59)73-34(22(5)6)29(54-39(64)28(23-13-17-51-44(48)52-23)56-45(69)55-27(21(3)4)41(65)66)38(63)50-16-10-15-49-30(42(67)68)35(75-43-37(71-7)31(60)24(19-47)72-43)36-32(61)33(62)40(74-36)57-18-14-25(58)53-46(57)70/h14,18,20-24,27-37,40,43,49,60-62H,8-13,15-17,19,47H2,1-7H3,(H,50,63)(H,54,64)(H,65,66)(H,67,68)(H3,48,51,52)(H,53,58,70)(H2,55,56,69)/t23-,24+,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,40+,43-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YZEUTJAWYMCLNV-TXJLGKPFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA002553 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442491 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 101881139 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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