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Showing NP-Card for Muraymycin B2 (NP0004311)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:48:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:48:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004311 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Muraymycin B2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Muraymycin B2 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-[(8-methylnonanoyl)oxy]butyl]-C-hydroxycarbonimidoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004311 (Muraymycin B2)Mrv1652307012117523D 158161 0 0 0 0 999 V2000 -0.6369 -3.0033 -5.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6884 -2.3113 -5.7597 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 -2.1382 -4.8678 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2662 -0.7257 -4.8687 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0243 -0.0289 -3.7052 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2991 1.1305 -3.8465 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0181 2.4095 -3.7219 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7870 2.6837 -2.5215 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.0246 4.1307 -2.6079 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9424 5.0021 -2.0893 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8684 5.0991 -0.6207 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6790 4.0719 0.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 3.2168 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 3.3079 -0.1969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 2.2008 1.5761 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3772 1.3275 1.5032 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -0.0289 1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.4076 2.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 -1.0794 1.9217 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1316 -2.3691 2.2871 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1727 -2.9766 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 -2.3989 0.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 -4.2138 1.9516 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 -4.9078 1.2438 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9599 -5.0859 2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9017 -4.6302 3.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1172 -5.7071 1.7019 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 -6.2793 0.8530 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2577 -7.1046 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 -7.0202 2.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4622 -1.3483 0.8733 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2120 -2.6326 1.3921 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1681 -3.0447 0.3075 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1415 -1.9629 0.1466 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8032 -0.7579 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7975 0.2695 0.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 -0.3627 0.7197 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 2.9595 2.9003 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0702 3.6313 2.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 3.1554 3.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0323 2.1370 3.8765 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 3.7908 2.8863 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5911 3.1374 3.4953 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5948 3.0639 4.9966 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8760 2.3524 5.3914 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0074 2.1977 6.8894 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8604 1.4102 7.4719 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7468 0.0332 6.9010 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5477 -0.6382 7.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9323 -0.8464 7.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 3.8415 3.3982 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6294 3.0954 3.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9096 4.3846 4.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0227 2.4537 -4.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2272 2.6210 -4.5787 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6763 2.3198 -6.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 1.0000 -3.3799 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1839 2.2060 -3.4487 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 1.6544 -3.2932 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1297 2.6105 -3.2316 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 2.2152 -2.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4531 3.0972 -2.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 4.4356 -3.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1627 5.3011 -3.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9778 4.8070 -3.4033 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 3.9330 -3.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 4.2944 -3.7474 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 0.8007 -2.0330 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6941 -0.3504 -2.3058 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 0.4602 -2.0723 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6547 -0.9354 -2.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6417 -0.7598 -5.0594 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0795 -2.0468 -5.1421 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6871 -2.5862 -3.8647 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0909 -3.9561 -4.1589 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.9156 -2.9111 -5.5018 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7658 -2.9391 -6.8809 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9237 -4.0171 -4.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1815 -2.4804 -4.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 -3.1742 -5.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5682 -2.5644 -3.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7916 -0.2115 -5.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 1.1102 -5.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 3.2248 -3.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6784 2.1808 -2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0121 4.3329 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2095 4.4387 -3.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 4.6735 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0489 6.0591 -2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8116 5.6963 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 5.9178 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5308 3.7993 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 1.6217 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 1.7358 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 -0.8382 2.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 -2.8564 3.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 -4.6757 2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 -4.3376 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6231 -5.3620 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3376 -6.0959 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6827 -7.7912 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 -7.7847 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9386 -6.4629 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 -8.1010 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4188 -6.6728 3.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7662 -6.7654 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 -1.6742 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -3.3785 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7707 -2.3749 2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7329 -3.9280 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 -3.1814 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 1.1185 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5373 0.1053 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 0.6329 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 2.0990 3.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3193 4.8718 3.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5398 3.8514 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 2.1061 3.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 3.6835 3.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7101 2.5373 5.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6557 4.1162 5.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8729 1.3778 4.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 2.9510 4.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 3.2167 7.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9829 1.7385 7.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0639 1.2875 8.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9026 1.9239 7.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 0.0615 5.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 0.0926 8.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9409 -1.2187 6.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8979 -1.3988 8.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 -0.8158 8.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 -1.9111 6.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7582 -0.7010 6.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 4.7092 2.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 2.8776 4.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4919 3.7202 3.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7047 2.1303 3.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 4.9071 4.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 5.0605 5.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7701 3.5244 5.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2966 3.1520 -6.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 0.3466 -4.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 0.9566 -4.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5401 1.1576 -2.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4515 2.7589 -2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 5.8302 -3.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 1.3296 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 -1.0756 -2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0048 0.8865 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5664 -1.2643 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8414 -2.1477 -5.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5580 -1.9865 -3.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 -2.6447 -3.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4475 -4.6574 -3.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1527 -4.1410 -5.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9686 -3.9286 -5.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 -3.2298 -7.1655 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 48 50 1 0 0 0 0 38 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 7 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 6 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 59 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 4 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 73 76 1 0 0 0 0 76 77 1 0 0 0 0 76 3 1 0 0 0 0 37 31 1 0 0 0 0 70 57 1 0 0 0 0 66 60 1 0 0 0 0 1 78 1 0 0 0 0 1 79 1 0 0 0 0 1 80 1 0 0 0 0 3 81 1 1 0 0 0 4 82 1 6 0 0 0 6 83 1 6 0 0 0 7 84 1 6 0 0 0 8 85 1 0 0 0 0 9 86 1 0 0 0 0 9 87 1 0 0 0 0 10 88 1 0 0 0 0 10 89 1 0 0 0 0 11 90 1 0 0 0 0 11 91 1 0 0 0 0 12 92 1 0 0 0 0 15 93 1 1 0 0 0 16 94 1 0 0 0 0 19 95 1 1 0 0 0 20 96 1 0 0 0 0 23 97 1 0 0 0 0 24 98 1 6 0 0 0 27 99 1 0 0 0 0 28100 1 6 0 0 0 29101 1 0 0 0 0 29102 1 0 0 0 0 29103 1 0 0 0 0 30104 1 0 0 0 0 30105 1 0 0 0 0 30106 1 0 0 0 0 31107 1 6 0 0 0 32108 1 0 0 0 0 32109 1 0 0 0 0 33110 1 0 0 0 0 33111 1 0 0 0 0 36112 1 0 0 0 0 36113 1 0 0 0 0 37114 1 0 0 0 0 38115 1 1 0 0 0 42116 1 0 0 0 0 42117 1 0 0 0 0 43118 1 0 0 0 0 43119 1 0 0 0 0 44120 1 0 0 0 0 44121 1 0 0 0 0 45122 1 0 0 0 0 45123 1 0 0 0 0 46124 1 0 0 0 0 46125 1 0 0 0 0 47126 1 0 0 0 0 47127 1 0 0 0 0 48128 1 6 0 0 0 49129 1 0 0 0 0 49130 1 0 0 0 0 49131 1 0 0 0 0 50132 1 0 0 0 0 50133 1 0 0 0 0 50134 1 0 0 0 0 51135 1 6 0 0 0 52136 1 0 0 0 0 52137 1 0 0 0 0 52138 1 0 0 0 0 53139 1 0 0 0 0 53140 1 0 0 0 0 53141 1 0 0 0 0 56142 1 0 0 0 0 57143 1 6 0 0 0 59144 1 6 0 0 0 61145 1 0 0 0 0 62146 1 0 0 0 0 65147 1 0 0 0 0 68148 1 1 0 0 0 69149 1 0 0 0 0 70150 1 1 0 0 0 71151 1 0 0 0 0 73152 1 6 0 0 0 74153 1 0 0 0 0 74154 1 0 0 0 0 75155 1 0 0 0 0 75156 1 0 0 0 0 76157 1 1 0 0 0 77158 1 0 0 0 0 M END 3D MOL for NP0004311 (Muraymycin B2)RDKit 3D 158161 0 0 0 0 0 0 0 0999 V2000 -0.6369 -3.0033 -5.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6884 -2.3113 -5.7597 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 -2.1382 -4.8678 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2662 -0.7257 -4.8687 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0243 -0.0289 -3.7052 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2991 1.1305 -3.8465 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0181 2.4095 -3.7219 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7870 2.6837 -2.5215 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0246 4.1307 -2.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9424 5.0021 -2.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8684 5.0991 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 4.0719 0.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 3.2168 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 3.3079 -0.1969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 2.2008 1.5761 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3772 1.3275 1.5032 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -0.0289 1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.4076 2.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 -1.0794 1.9217 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1316 -2.3691 2.2871 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1727 -2.9766 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 -2.3989 0.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 -4.2138 1.9516 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 -4.9078 1.2438 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9599 -5.0859 2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9017 -4.6302 3.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1172 -5.7071 1.7019 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 -6.2793 0.8530 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2577 -7.1046 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 -7.0202 2.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4622 -1.3483 0.8733 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2120 -2.6326 1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 -3.0447 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1415 -1.9629 0.1466 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8032 -0.7579 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7975 0.2695 0.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 -0.3627 0.7197 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 2.9595 2.9003 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0702 3.6313 2.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 3.1554 3.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0323 2.1370 3.8765 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 3.7908 2.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5911 3.1374 3.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5948 3.0639 4.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8760 2.3524 5.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 2.1977 6.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8604 1.4102 7.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 0.0332 6.9010 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5477 -0.6382 7.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9323 -0.8464 7.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 3.8415 3.3982 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6294 3.0954 3.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9096 4.3846 4.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0227 2.4537 -4.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2272 2.6210 -4.5787 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6763 2.3198 -6.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 1.0000 -3.3799 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1839 2.2060 -3.4487 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 1.6544 -3.2932 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1297 2.6105 -3.2316 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 2.2152 -2.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4531 3.0972 -2.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 4.4356 -3.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1627 5.3011 -3.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9778 4.8070 -3.4033 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 3.9330 -3.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 4.2944 -3.7474 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 0.8007 -2.0330 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6941 -0.3504 -2.3058 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 0.4602 -2.0723 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6547 -0.9354 -2.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6417 -0.7598 -5.0594 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0795 -2.0468 -5.1421 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6871 -2.5862 -3.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 -3.9561 -4.1589 N 0 0 0 0 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-3.2298 -7.1655 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 47 48 1 0 48 49 1 0 48 50 1 0 38 51 1 0 51 52 1 0 51 53 1 0 7 54 1 0 54 55 2 0 54 56 1 0 6 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 2 0 63 65 1 0 65 66 1 0 66 67 2 0 59 68 1 0 68 69 1 0 68 70 1 0 70 71 1 0 4 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 73 76 1 0 76 77 1 0 76 3 1 0 37 31 1 0 70 57 1 0 66 60 1 0 1 78 1 0 1 79 1 0 1 80 1 0 3 81 1 1 4 82 1 6 6 83 1 6 7 84 1 6 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 15 93 1 1 16 94 1 0 19 95 1 1 20 96 1 0 23 97 1 0 24 98 1 6 27 99 1 0 28100 1 6 29101 1 0 29102 1 0 29103 1 0 30104 1 0 30105 1 0 30106 1 0 31107 1 6 32108 1 0 32109 1 0 33110 1 0 33111 1 0 36112 1 0 36113 1 0 37114 1 0 38115 1 1 42116 1 0 42117 1 0 43118 1 0 43119 1 0 44120 1 0 44121 1 0 45122 1 0 45123 1 0 46124 1 0 46125 1 0 47126 1 0 47127 1 0 48128 1 6 49129 1 0 49130 1 0 49131 1 0 50132 1 0 50133 1 0 50134 1 0 51135 1 6 52136 1 0 52137 1 0 52138 1 0 53139 1 0 53140 1 0 53141 1 0 56142 1 0 57143 1 6 59144 1 6 61145 1 0 62146 1 0 65147 1 0 68148 1 1 69149 1 0 70150 1 1 71151 1 0 73152 1 6 74153 1 0 74154 1 0 75155 1 0 75156 1 0 76157 1 1 77158 1 0 M END 3D SDF for NP0004311 (Muraymycin B2)Mrv1652307012117523D 158161 0 0 0 0 999 V2000 -0.6369 -3.0033 -5.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6884 -2.3113 -5.7597 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 -2.1382 -4.8678 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2662 -0.7257 -4.8687 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0243 -0.0289 -3.7052 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2991 1.1305 -3.8465 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0181 2.4095 -3.7219 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7870 2.6837 -2.5215 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.0246 4.1307 -2.6079 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9424 5.0021 -2.0893 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8684 5.0991 -0.6207 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6790 4.0719 0.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 3.2168 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 3.3079 -0.1969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 2.2008 1.5761 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3772 1.3275 1.5032 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -0.0289 1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.4076 2.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 -1.0794 1.9217 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1316 -2.3691 2.2871 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1727 -2.9766 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 -2.3989 0.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 -4.2138 1.9516 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 -4.9078 1.2438 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9599 -5.0859 2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9017 -4.6302 3.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1172 -5.7071 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6.9010 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5477 -0.6382 7.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9323 -0.8464 7.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 3.8415 3.3982 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6294 3.0954 3.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9096 4.3846 4.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0227 2.4537 -4.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2272 2.6210 -4.5787 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6763 2.3198 -6.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 1.0000 -3.3799 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1839 2.2060 -3.4487 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 1.6544 -3.2932 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1297 2.6105 -3.2316 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 2.2152 -2.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4531 3.0972 -2.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 4.4356 -3.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1627 5.3011 -3.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9778 4.8070 -3.4033 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 3.9330 -3.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 4.2944 -3.7474 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 0.8007 -2.0330 C 0 0 2 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 3.7329 -3.9280 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 -3.1814 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 1.1185 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5373 0.1053 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 0.6329 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 2.0990 3.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3193 4.8718 3.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5398 3.8514 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 2.1061 3.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 3.6835 3.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7101 2.5373 5.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6557 4.1162 5.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8729 1.3778 4.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 2.9510 4.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 3.2167 7.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9829 1.7385 7.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0639 1.2875 8.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9026 1.9239 7.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 0.0615 5.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 0.0926 8.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9409 -1.2187 6.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8979 -1.3988 8.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 -0.8158 8.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 -1.9111 6.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7582 -0.7010 6.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 4.7092 2.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 2.8776 4.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4919 3.7202 3.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7047 2.1303 3.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 4.9071 4.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 5.0605 5.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7701 3.5244 5.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2966 3.1520 -6.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 0.3466 -4.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 0.9566 -4.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5401 1.1576 -2.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4515 2.7589 -2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 5.8302 -3.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 1.3296 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 -1.0756 -2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0048 0.8865 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5664 -1.2643 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8414 -2.1477 -5.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5580 -1.9865 -3.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 -2.6447 -3.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4475 -4.6574 -3.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1527 -4.1410 -5.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9686 -3.9286 -5.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 -3.2298 -7.1655 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 48 50 1 0 0 0 0 38 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 7 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 6 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 59 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 4 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 73 76 1 0 0 0 0 76 77 1 0 0 0 0 76 3 1 0 0 0 0 37 31 1 0 0 0 0 70 57 1 0 0 0 0 66 60 1 0 0 0 0 1 78 1 0 0 0 0 1 79 1 0 0 0 0 1 80 1 0 0 0 0 3 81 1 1 0 0 0 4 82 1 6 0 0 0 6 83 1 6 0 0 0 7 84 1 6 0 0 0 8 85 1 0 0 0 0 9 86 1 0 0 0 0 9 87 1 0 0 0 0 10 88 1 0 0 0 0 10 89 1 0 0 0 0 11 90 1 0 0 0 0 11 91 1 0 0 0 0 12 92 1 0 0 0 0 15 93 1 1 0 0 0 16 94 1 0 0 0 0 19 95 1 1 0 0 0 20 96 1 0 0 0 0 23 97 1 0 0 0 0 24 98 1 6 0 0 0 27 99 1 0 0 0 0 28100 1 6 0 0 0 29101 1 0 0 0 0 29102 1 0 0 0 0 29103 1 0 0 0 0 30104 1 0 0 0 0 30105 1 0 0 0 0 30106 1 0 0 0 0 31107 1 6 0 0 0 32108 1 0 0 0 0 32109 1 0 0 0 0 33110 1 0 0 0 0 33111 1 0 0 0 0 36112 1 0 0 0 0 36113 1 0 0 0 0 37114 1 0 0 0 0 38115 1 1 0 0 0 42116 1 0 0 0 0 42117 1 0 0 0 0 43118 1 0 0 0 0 43119 1 0 0 0 0 44120 1 0 0 0 0 44121 1 0 0 0 0 45122 1 0 0 0 0 45123 1 0 0 0 0 46124 1 0 0 0 0 46125 1 0 0 0 0 47126 1 0 0 0 0 47127 1 0 0 0 0 48128 1 6 0 0 0 49129 1 0 0 0 0 49130 1 0 0 0 0 49131 1 0 0 0 0 50132 1 0 0 0 0 50133 1 0 0 0 0 50134 1 0 0 0 0 51135 1 6 0 0 0 52136 1 0 0 0 0 52137 1 0 0 0 0 52138 1 0 0 0 0 53139 1 0 0 0 0 53140 1 0 0 0 0 53141 1 0 0 0 0 56142 1 0 0 0 0 57143 1 6 0 0 0 59144 1 6 0 0 0 61145 1 0 0 0 0 62146 1 0 0 0 0 65147 1 0 0 0 0 68148 1 1 0 0 0 69149 1 0 0 0 0 70150 1 1 0 0 0 71151 1 0 0 0 0 73152 1 6 0 0 0 74153 1 0 0 0 0 74154 1 0 0 0 0 75155 1 0 0 0 0 75156 1 0 0 0 0 76157 1 1 0 0 0 77158 1 0 0 0 0 M END > <DATABASE_ID> NP0004311 > <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])([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/C48H81N11O18/c1-22(2)13-10-8-9-11-14-28(61)75-36(24(5)6)31(56-41(66)30(25-15-19-53-46(50)54-25)58-47(71)57-29(23(3)4)43(67)68)40(65)52-18-12-17-51-32(44(69)70)37(77-45-39(73-7)33(62)26(21-49)74-45)38-34(63)35(64)42(76-38)59-20-16-27(60)55-48(59)72/h16,20,22-26,29-39,42,45,51,62-64H,8-15,17-19,21,49H2,1-7H3,(H,52,65)(H,56,66)(H,67,68)(H,69,70)(H3,50,53,54)(H,55,60,72)(H2,57,58,71)/t25-,26+,29-,30-,31-,32-,33+,34-,35+,36-,37-,38-,39+,42+,45-/m0/s1 > <INCHI_KEY> BLAVBWWNNRSHJN-UVJWUOELSA-N > <FORMULA> C48H81N11O18 > <MOLECULAR_WEIGHT> 1100.235 > <EXACT_MASS> 1099.576104812 > <JCHEM_ACCEPTOR_COUNT> 22 > <JCHEM_ATOM_COUNT> 158 > <JCHEM_AVERAGE_POLARIZABILITY> 111.46472225286851 > <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)-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-[(8-methylnonanoyl)oxy]butyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid > <ALOGPS_LOGP> -0.50 > <JCHEM_LOGP> -6.213098468708665 > <ALOGPS_LOGS> -3.60 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 3.316184953268055 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.3746030514837124 > <JCHEM_PKA_STRONGEST_BASIC> 10.589078582359713 > <JCHEM_POLAR_SURFACE_AREA> 435.71000000000004 > <JCHEM_REFRACTIVITY> 265.50620000000015 > <JCHEM_ROTATABLE_BOND_COUNT> 32 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.76e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S)-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-[(8-methylnonanoyl)oxy]butyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0004311 (Muraymycin B2)RDKit 3D 158161 0 0 0 0 0 0 0 0999 V2000 -0.6369 -3.0033 -5.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6884 -2.3113 -5.7597 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 -2.1382 -4.8678 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2662 -0.7257 -4.8687 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0243 -0.0289 -3.7052 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2991 1.1305 -3.8465 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0181 2.4095 -3.7219 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7870 2.6837 -2.5215 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0246 4.1307 -2.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9424 5.0021 -2.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8684 5.0991 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 4.0719 0.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 3.2168 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 3.3079 -0.1969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 2.2008 1.5761 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3772 1.3275 1.5032 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -0.0289 1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.4076 2.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 -1.0794 1.9217 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1316 -2.3691 2.2871 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1727 -2.9766 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 -2.3989 0.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 -4.2138 1.9516 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 -4.9078 1.2438 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9599 -5.0859 2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9017 -4.6302 3.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1172 -5.7071 1.7019 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 -6.2793 0.8530 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2577 -7.1046 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 -7.0202 2.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4622 -1.3483 0.8733 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2120 -2.6326 1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 -3.0447 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1415 -1.9629 0.1466 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8032 -0.7579 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7975 0.2695 0.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 -0.3627 0.7197 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 2.9595 2.9003 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0702 3.6313 2.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 3.1554 3.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0323 2.1370 3.8765 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 3.7908 2.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5911 3.1374 3.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5948 3.0639 4.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8760 2.3524 5.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 2.1977 6.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8604 1.4102 7.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 0.0332 6.9010 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5477 -0.6382 7.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9323 -0.8464 7.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 3.8415 3.3982 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6294 3.0954 3.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9096 4.3846 4.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0227 2.4537 -4.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2272 2.6210 -4.5787 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6763 2.3198 -6.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 1.0000 -3.3799 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1839 2.2060 -3.4487 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 1.6544 -3.2932 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1297 2.6105 -3.2316 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 2.2152 -2.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4531 3.0972 -2.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 4.4356 -3.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1627 5.3011 -3.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9778 4.8070 -3.4033 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 3.9330 -3.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 4.2944 -3.7474 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 0.8007 -2.0330 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6941 -0.3504 -2.3058 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 0.4602 -2.0723 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6547 -0.9354 -2.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6417 -0.7598 -5.0594 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0795 -2.0468 -5.1421 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6871 -2.5862 -3.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 -3.9561 -4.1589 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9156 -2.9111 -5.5018 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7658 -2.9391 -6.8809 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9237 -4.0171 -4.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1815 -2.4804 -4.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 -3.1742 -5.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5682 -2.5644 -3.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7916 -0.2115 -5.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 1.1102 -5.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 3.2248 -3.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6784 2.1808 -2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0121 4.3329 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2095 4.4387 -3.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 4.6735 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0489 6.0591 -2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8116 5.6963 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 5.9178 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5308 3.7993 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 1.6217 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 1.7358 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 -0.8382 2.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 -2.8564 3.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 -4.6757 2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 -4.3376 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6231 -5.3620 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3376 -6.0959 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6827 -7.7912 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 -7.7847 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9386 -6.4629 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 -8.1010 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4188 -6.6728 3.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7662 -6.7654 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 -1.6742 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -3.3785 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7707 -2.3749 2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7329 -3.9280 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 -3.1814 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 1.1185 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5373 0.1053 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 0.6329 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 2.0990 3.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3193 4.8718 3.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5398 3.8514 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 2.1061 3.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 3.6835 3.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7101 2.5373 5.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6557 4.1162 5.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8729 1.3778 4.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 2.9510 4.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 3.2167 7.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9829 1.7385 7.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0639 1.2875 8.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9026 1.9239 7.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 0.0615 5.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 0.0926 8.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9409 -1.2187 6.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8979 -1.3988 8.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 -0.8158 8.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 -1.9111 6.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7582 -0.7010 6.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 4.7092 2.7497 H 0 0 0 0 0 0 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4.506 3.684 3.114 0.00 0.00 H+0 HETATM 120 H UNK 0 2.710 2.537 5.340 0.00 0.00 H+0 HETATM 121 H UNK 0 3.656 4.116 5.362 0.00 0.00 H+0 HETATM 122 H UNK 0 4.873 1.378 4.861 0.00 0.00 H+0 HETATM 123 H UNK 0 5.704 2.951 4.966 0.00 0.00 H+0 HETATM 124 H UNK 0 5.020 3.217 7.327 0.00 0.00 H+0 HETATM 125 H UNK 0 5.983 1.738 7.087 0.00 0.00 H+0 HETATM 126 H UNK 0 4.064 1.288 8.571 0.00 0.00 H+0 HETATM 127 H UNK 0 2.903 1.924 7.399 0.00 0.00 H+0 HETATM 128 H UNK 0 3.491 0.062 5.820 0.00 0.00 H+0 HETATM 129 H UNK 0 1.954 0.093 8.147 0.00 0.00 H+0 HETATM 130 H UNK 0 1.941 -1.219 6.830 0.00 0.00 H+0 HETATM 131 H UNK 0 2.898 -1.399 8.313 0.00 0.00 H+0 HETATM 132 H UNK 0 5.229 -0.816 8.205 0.00 0.00 H+0 HETATM 133 H UNK 0 4.591 -1.911 6.976 0.00 0.00 H+0 HETATM 134 H UNK 0 5.758 -0.701 6.429 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.564 4.709 2.750 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.714 2.878 4.767 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.492 3.720 3.331 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.705 2.130 3.160 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.953 4.907 4.704 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.705 5.061 5.109 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.770 3.524 5.470 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.297 3.152 -6.640 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.368 0.347 -4.141 0.00 0.00 H+0 HETATM 144 H UNK 0 1.188 0.957 -4.179 0.00 0.00 H+0 HETATM 145 H UNK 0 3.540 1.158 -2.741 0.00 0.00 H+0 HETATM 146 H UNK 0 5.452 2.759 -2.618 0.00 0.00 H+0 HETATM 147 H UNK 0 2.811 5.830 -3.590 0.00 0.00 H+0 HETATM 148 H UNK 0 1.230 1.330 -1.132 0.00 0.00 H+0 HETATM 149 H UNK 0 1.165 -1.076 -2.685 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.005 0.887 -1.181 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.566 -1.264 -2.083 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.841 -2.148 -5.965 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.558 -1.986 -3.572 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.890 -2.645 -3.111 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.447 -4.657 -3.753 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.153 -4.141 -5.192 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.969 -3.929 -5.075 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.869 -3.230 -7.165 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 1 3 CONECT 3 2 4 76 81 CONECT 4 3 5 72 82 CONECT 5 4 6 CONECT 6 5 7 57 83 CONECT 7 6 8 54 84 CONECT 8 7 9 85 CONECT 9 8 10 86 87 CONECT 10 9 11 88 89 CONECT 11 10 12 90 91 CONECT 12 11 13 92 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 38 93 CONECT 16 15 17 94 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 31 95 CONECT 20 19 21 96 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 97 CONECT 24 23 25 28 98 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 99 CONECT 28 24 29 30 100 CONECT 29 28 101 102 103 CONECT 30 28 104 105 106 CONECT 31 19 32 37 107 CONECT 32 31 33 108 109 CONECT 33 32 34 110 111 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 112 113 CONECT 37 35 31 114 CONECT 38 15 39 51 115 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 116 117 CONECT 43 42 44 118 119 CONECT 44 43 45 120 121 CONECT 45 44 46 122 123 CONECT 46 45 47 124 125 CONECT 47 46 48 126 127 CONECT 48 47 49 50 128 CONECT 49 48 129 130 131 CONECT 50 48 132 133 134 CONECT 51 38 52 53 135 CONECT 52 51 136 137 138 CONECT 53 51 139 140 141 CONECT 54 7 55 56 CONECT 55 54 CONECT 56 54 142 CONECT 57 6 58 70 143 CONECT 58 57 59 CONECT 59 58 60 68 144 CONECT 60 59 61 66 CONECT 61 60 62 145 CONECT 62 61 63 146 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 147 CONECT 66 65 67 60 CONECT 67 66 CONECT 68 59 69 70 148 CONECT 69 68 149 CONECT 70 68 71 57 150 CONECT 71 70 151 CONECT 72 4 73 CONECT 73 72 74 76 152 CONECT 74 73 75 153 154 CONECT 75 74 155 156 CONECT 76 73 77 3 157 CONECT 77 76 158 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 3 CONECT 82 4 CONECT 83 6 CONECT 84 7 CONECT 85 8 CONECT 86 9 CONECT 87 9 CONECT 88 10 CONECT 89 10 CONECT 90 11 CONECT 91 11 CONECT 92 12 CONECT 93 15 CONECT 94 16 CONECT 95 19 CONECT 96 20 CONECT 97 23 CONECT 98 24 CONECT 99 27 CONECT 100 28 CONECT 101 29 CONECT 102 29 CONECT 103 29 CONECT 104 30 CONECT 105 30 CONECT 106 30 CONECT 107 31 CONECT 108 32 CONECT 109 32 CONECT 110 33 CONECT 111 33 CONECT 112 36 CONECT 113 36 CONECT 114 37 CONECT 115 38 CONECT 116 42 CONECT 117 42 CONECT 118 43 CONECT 119 43 CONECT 120 44 CONECT 121 44 CONECT 122 45 CONECT 123 45 CONECT 124 46 CONECT 125 46 CONECT 126 47 CONECT 127 47 CONECT 128 48 CONECT 129 49 CONECT 130 49 CONECT 131 49 CONECT 132 50 CONECT 133 50 CONECT 134 50 CONECT 135 51 CONECT 136 52 CONECT 137 52 CONECT 138 52 CONECT 139 53 CONECT 140 53 CONECT 141 53 CONECT 142 56 CONECT 143 57 CONECT 144 59 CONECT 145 61 CONECT 146 62 CONECT 147 65 CONECT 148 68 CONECT 149 69 CONECT 150 70 CONECT 151 71 CONECT 152 73 CONECT 153 74 CONECT 154 74 CONECT 155 75 CONECT 156 75 CONECT 157 76 CONECT 158 77 MASTER 0 0 0 0 0 0 0 0 158 0 322 0 END SMILES for NP0004311 (Muraymycin B2)[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])([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 NP0004311 (Muraymycin B2)InChI=1S/C48H81N11O18/c1-22(2)13-10-8-9-11-14-28(61)75-36(24(5)6)31(56-41(66)30(25-15-19-53-46(50)54-25)58-47(71)57-29(23(3)4)43(67)68)40(65)52-18-12-17-51-32(44(69)70)37(77-45-39(73-7)33(62)26(21-49)74-45)38-34(63)35(64)42(76-38)59-20-16-27(60)55-48(59)72/h16,20,22-26,29-39,42,45,51,62-64H,8-15,17-19,21,49H2,1-7H3,(H,52,65)(H,56,66)(H,67,68)(H,69,70)(H3,50,53,54)(H,55,60,72)(H2,57,58,71)/t25-,26+,29-,30-,31-,32-,33+,34-,35+,36-,37-,38-,39+,42+,45-/m0/s1 3D Structure for NP0004311 (Muraymycin B2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C48H81N11O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1100.2350 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1099.57610 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S)-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-[(8-methylnonanoyl)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)-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-[(8-methylnonanoyl)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)CCCCCCC(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/C48H81N11O18/c1-22(2)13-10-8-9-11-14-28(61)75-36(24(5)6)31(56-41(66)30(25-15-19-53-46(50)54-25)58-47(71)57-29(23(3)4)43(67)68)40(65)52-18-12-17-51-32(44(69)70)37(77-45-39(73-7)33(62)26(21-49)74-45)38-34(63)35(64)42(76-38)59-20-16-27(60)55-48(59)72/h16,20,22-26,29-39,42,45,51,62-64H,8-15,17-19,21,49H2,1-7H3,(H,52,65)(H,56,66)(H,67,68)(H,69,70)(H3,50,53,54)(H,55,60,72)(H2,57,58,71)/t25-,26+,29-,30-,31-,32-,33+,34-,35+,36-,37-,38-,39+,42+,45-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BLAVBWWNNRSHJN-UVJWUOELSA-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 | NPA012584 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442677 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139586587 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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