Showing NP-Card for Muraymycin D3 (NP0004321)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:49:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:48:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004321 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Muraymycin D3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Muraymycin D3 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)-1-[(3-{[(1S,2S)-2-{[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-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-methylbutyl]-C-hydroxycarbonimidoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004321 (Muraymycin D3)Mrv1652307012117523D 124127 0 0 0 0 999 V2000 -0.0756 2.6508 2.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 1.3764 2.8791 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3152 1.5975 3.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 0.1713 2.0167 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3827 0.1500 0.9621 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7646 0.3190 1.3639 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 -0.4521 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 -1.3439 -0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2038 -0.2459 1.3025 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0648 -0.3381 0.1553 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0781 -1.2731 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3278 -2.1694 0.7387 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8366 -1.2130 -1.2842 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8985 -2.1261 -1.6230 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2278 -1.4250 -1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3565 -0.2062 -1.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3708 -2.1487 -1.9233 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6530 -2.7555 -2.9803 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7731 -3.6945 -3.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4593 -1.6927 -4.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 1.0215 2.0615 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9884 2.2746 1.3358 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2278 3.0786 0.9503 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1286 3.2971 2.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3654 2.3194 2.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2557 2.4545 3.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6986 1.0932 2.6262 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 0.9093 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0431 1.5424 -0.7996 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 0.9507 -0.8761 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3405 1.6827 -2.0858 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7114 1.7532 -2.6795 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4148 0.4683 -2.8595 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9023 -0.2429 -1.7291 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.1292 0.3146 -1.1958 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8934 1.6532 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9404 1.9684 0.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7895 2.7064 -0.8918 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6478 -0.5944 -0.1220 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8611 -1.8948 -0.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1580 -2.8012 0.2465 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1302 -3.6371 1.0682 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5333 -5.0163 0.8954 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5903 -5.3096 1.8874 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8818 -4.9063 -0.4643 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9195 -5.1378 -1.5419 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3741 -4.9295 -2.8547 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.3679 -3.6300 -0.4749 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0029 -0.1287 0.3919 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0244 1.1758 0.8393 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3745 1.4687 1.0259 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6947 2.8515 0.7565 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8800 3.3758 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1779 4.7067 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2984 5.5620 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5749 6.7942 0.2504 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1093 5.0146 1.6319 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8198 3.7080 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6540 3.2658 2.9579 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1822 0.6121 0.1100 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8631 -0.3603 0.8356 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0811 -0.1429 -0.6576 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5086 -1.4343 -0.9575 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 3.4961 2.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 2.7506 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 2.7955 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 1.1789 3.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 1.8837 4.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 0.6653 4.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 2.4713 3.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4585 -0.7747 2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 0.0242 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.9463 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 1.0563 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4184 -1.0825 2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8969 0.4080 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6385 -0.4545 -2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9667 -2.8851 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2893 -1.8105 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7086 -3.3273 -2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5877 -3.2289 -3.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1661 -4.1025 -2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3464 -4.5907 -3.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4056 -1.3723 -4.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6963 -2.1609 -5.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1789 -0.8575 -3.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6953 0.9805 2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 2.9894 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4280 2.1072 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8668 4.0947 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7493 2.6255 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9714 2.4494 4.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2972 2.5717 3.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1567 0.2073 2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 0.4210 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4194 1.3733 -2.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0355 2.7501 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 2.1204 -3.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2876 2.5739 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 -0.2471 -3.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 0.6720 -3.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 -1.2673 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8807 0.4423 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5703 3.6625 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9464 -0.6051 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 -2.2520 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1140 -3.6371 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1728 -3.3271 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3644 -5.7583 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 -4.8253 2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0997 -5.6813 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8287 -4.5288 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2187 -6.2194 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7104 -4.0337 -3.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6645 -5.7106 -3.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3012 -0.7574 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5846 1.2702 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7762 2.6865 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3207 5.1252 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2008 5.6672 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8459 1.1814 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0842 -0.0584 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7755 0.4527 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0601 -1.6899 -1.8022 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 2 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 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 9 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 35 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 45 48 1 0 0 0 0 39 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 51 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 27 21 1 0 0 0 0 48 41 1 0 0 0 0 62 49 1 0 0 0 0 58 52 1 0 0 0 0 1 64 1 0 0 0 0 1 65 1 0 0 0 0 1 66 1 0 0 0 0 2 67 1 1 0 0 0 3 68 1 0 0 0 0 3 69 1 0 0 0 0 3 70 1 0 0 0 0 4 71 1 0 0 0 0 4 72 1 0 0 0 0 5 73 1 6 0 0 0 6 74 1 0 0 0 0 9 75 1 1 0 0 0 10 76 1 0 0 0 0 13 77 1 0 0 0 0 14 78 1 1 0 0 0 17 79 1 0 0 0 0 18 80 1 1 0 0 0 19 81 1 0 0 0 0 19 82 1 0 0 0 0 19 83 1 0 0 0 0 20 84 1 0 0 0 0 20 85 1 0 0 0 0 20 86 1 0 0 0 0 21 87 1 1 0 0 0 22 88 1 0 0 0 0 22 89 1 0 0 0 0 23 90 1 0 0 0 0 23 91 1 0 0 0 0 26 92 1 0 0 0 0 26 93 1 0 0 0 0 27 94 1 0 0 0 0 30 95 1 0 0 0 0 31 96 1 0 0 0 0 31 97 1 0 0 0 0 32 98 1 0 0 0 0 32 99 1 0 0 0 0 33100 1 0 0 0 0 33101 1 0 0 0 0 34102 1 0 0 0 0 35103 1 6 0 0 0 38104 1 0 0 0 0 39105 1 1 0 0 0 41106 1 1 0 0 0 42107 1 0 0 0 0 42108 1 0 0 0 0 43109 1 6 0 0 0 44110 1 0 0 0 0 45111 1 1 0 0 0 46112 1 0 0 0 0 46113 1 0 0 0 0 47114 1 0 0 0 0 47115 1 0 0 0 0 49116 1 1 0 0 0 51117 1 1 0 0 0 53118 1 0 0 0 0 54119 1 0 0 0 0 57120 1 0 0 0 0 60121 1 6 0 0 0 61122 1 0 0 0 0 62123 1 6 0 0 0 63124 1 0 0 0 0 M END 3D MOL for NP0004321 (Muraymycin D3)RDKit 3D 124127 0 0 0 0 0 0 0 0999 V2000 -0.0756 2.6508 2.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 1.3764 2.8791 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3152 1.5975 3.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 0.1713 2.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 0.1500 0.9621 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7646 0.3190 1.3639 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 -0.4521 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 -1.3439 -0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2038 -0.2459 1.3025 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0648 -0.3381 0.1553 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0781 -1.2731 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3278 -2.1694 0.7387 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8366 -1.2130 -1.2842 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8985 -2.1261 -1.6230 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2278 -1.4250 -1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3565 -0.2062 -1.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3708 -2.1487 -1.9233 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6530 -2.7555 -2.9803 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7731 -3.6945 -3.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4593 -1.6927 -4.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 1.0215 2.0615 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9884 2.2746 1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2278 3.0786 0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1286 3.2971 2.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3654 2.3194 2.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2557 2.4545 3.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6986 1.0932 2.6262 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 0.9093 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0431 1.5424 -0.7996 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 0.9507 -0.8761 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3405 1.6827 -2.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 1.7532 -2.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 0.4683 -2.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9023 -0.2429 -1.7291 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 0.3146 -1.1958 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8934 1.6532 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9404 1.9684 0.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7895 2.7064 -0.8918 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6478 -0.5944 -0.1220 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8611 -1.8948 -0.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1580 -2.8012 0.2465 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1302 -3.6371 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5333 -5.0163 0.8954 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5903 -5.3096 1.8874 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8818 -4.9063 -0.4643 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9195 -5.1378 -1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3741 -4.9295 -2.8547 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 -3.6300 -0.4749 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0029 -0.1287 0.3919 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0244 1.1758 0.8393 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3745 1.4687 1.0259 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6947 2.8515 0.7565 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8800 3.3758 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1779 4.7067 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2984 5.5620 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5749 6.7942 0.2504 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1093 5.0146 1.6319 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8198 3.7080 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6540 3.2658 2.9579 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1822 0.6121 0.1100 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8631 -0.3603 0.8356 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0811 -0.1429 -0.6576 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5086 -1.4343 -0.9575 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 3.4961 2.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 2.7506 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 2.7955 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 1.1789 3.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 1.8837 4.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 0.6653 4.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 2.4713 3.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4585 -0.7747 2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 0.0242 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.9463 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 1.0563 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4184 -1.0825 2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8969 0.4080 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6385 -0.4545 -2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9667 -2.8851 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2893 -1.8105 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7086 -3.3273 -2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5877 -3.2289 -3.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1661 -4.1025 -2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3464 -4.5907 -3.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4056 -1.3723 -4.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6963 -2.1609 -5.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1789 -0.8575 -3.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6953 0.9805 2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 2.9894 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4280 2.1072 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8668 4.0947 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7493 2.6255 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9714 2.4494 4.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2972 2.5717 3.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1567 0.2073 2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 0.4210 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4194 1.3733 -2.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0355 2.7501 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 2.1204 -3.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2876 2.5739 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 -0.2471 -3.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 0.6720 -3.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 -1.2673 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8807 0.4423 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5703 3.6625 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9464 -0.6051 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 -2.2520 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1140 -3.6371 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1728 -3.3271 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3644 -5.7583 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 -4.8253 2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0997 -5.6813 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8287 -4.5288 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2187 -6.2194 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7104 -4.0337 -3.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6645 -5.7106 -3.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3012 -0.7574 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5846 1.2702 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7762 2.6865 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3207 5.1252 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2008 5.6672 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8459 1.1814 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0842 -0.0584 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7755 0.4527 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0601 -1.6899 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 14 18 1 0 18 19 1 0 18 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 5 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 35 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 46 47 1 0 45 48 1 0 39 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 58 59 2 0 51 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 27 21 1 0 48 41 1 0 62 49 1 0 58 52 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 1 3 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 6 6 74 1 0 9 75 1 1 10 76 1 0 13 77 1 0 14 78 1 1 17 79 1 0 18 80 1 1 19 81 1 0 19 82 1 0 19 83 1 0 20 84 1 0 20 85 1 0 20 86 1 0 21 87 1 1 22 88 1 0 22 89 1 0 23 90 1 0 23 91 1 0 26 92 1 0 26 93 1 0 27 94 1 0 30 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 33100 1 0 33101 1 0 34102 1 0 35103 1 6 38104 1 0 39105 1 1 41106 1 1 42107 1 0 42108 1 0 43109 1 6 44110 1 0 45111 1 1 46112 1 0 46113 1 0 47114 1 0 47115 1 0 49116 1 1 51117 1 1 53118 1 0 54119 1 0 57120 1 0 60121 1 6 61122 1 0 62123 1 6 63124 1 0 M END 3D SDF for NP0004321 (Muraymycin D3)Mrv1652307012117523D 124127 0 0 0 0 999 V2000 -0.0756 2.6508 2.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 1.3764 2.8791 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3152 1.5975 3.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 0.1713 2.0167 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3827 0.1500 0.9621 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7646 0.3190 1.3639 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 -0.4521 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 -1.3439 -0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2038 -0.2459 1.3025 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0648 -0.3381 0.1553 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0781 -1.2731 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3278 -2.1694 0.7387 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8366 -1.2130 -1.2842 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8985 -2.1261 -1.6230 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2278 -1.4250 -1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3565 -0.2062 -1.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3708 -2.1487 -1.9233 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6530 -2.7555 -2.9803 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7731 -3.6945 -3.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4593 -1.6927 -4.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 1.0215 2.0615 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9884 2.2746 1.3358 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2278 3.0786 0.9503 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1286 3.2971 2.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3654 2.3194 2.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2557 2.4545 3.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6986 1.0932 2.6262 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 0.9093 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0431 1.5424 -0.7996 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 0.9507 -0.8761 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3405 1.6827 -2.0858 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7114 1.7532 -2.6795 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4148 0.4683 -2.8595 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9023 -0.2429 -1.7291 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.1292 0.3146 -1.1958 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8934 1.6532 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9404 1.9684 0.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7895 2.7064 -0.8918 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6478 -0.5944 -0.1220 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8611 -1.8948 -0.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1580 -2.8012 0.2465 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1302 -3.6371 1.0682 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5333 -5.0163 0.8954 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5903 -5.3096 1.8874 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8818 -4.9063 -0.4643 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9195 -5.1378 -1.5419 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3741 -4.9295 -2.8547 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.3679 -3.6300 -0.4749 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0029 -0.1287 0.3919 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0244 1.1758 0.8393 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3745 1.4687 1.0259 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6947 2.8515 0.7565 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8800 3.3758 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1779 4.7067 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2984 5.5620 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5749 6.7942 0.2504 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1093 5.0146 1.6319 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8198 3.7080 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6540 3.2658 2.9579 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1822 0.6121 0.1100 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8631 -0.3603 0.8356 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0811 -0.1429 -0.6576 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5086 -1.4343 -0.9575 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 3.4961 2.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 2.7506 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 2.7955 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 1.1789 3.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 1.8837 4.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 0.6653 4.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 2.4713 3.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4585 -0.7747 2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 0.0242 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.9463 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 1.0563 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4184 -1.0825 2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8969 0.4080 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6385 -0.4545 -2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9667 -2.8851 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2893 -1.8105 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7086 -3.3273 -2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5877 -3.2289 -3.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1661 -4.1025 -2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3464 -4.5907 -3.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4056 -1.3723 -4.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6963 -2.1609 -5.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1789 -0.8575 -3.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6953 0.9805 2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 2.9894 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4280 2.1072 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8668 4.0947 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7493 2.6255 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9714 2.4494 4.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2972 2.5717 3.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1567 0.2073 2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 0.4210 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4194 1.3733 -2.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0355 2.7501 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 2.1204 -3.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2876 2.5739 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 -0.2471 -3.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 0.6720 -3.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 -1.2673 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8807 0.4423 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5703 3.6625 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9464 -0.6051 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 -2.2520 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1140 -3.6371 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1728 -3.3271 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3644 -5.7583 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 -4.8253 2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0997 -5.6813 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8287 -4.5288 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2187 -6.2194 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7104 -4.0337 -3.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6645 -5.7106 -3.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3012 -0.7574 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5846 1.2702 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7762 2.6865 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3207 5.1252 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2008 5.6672 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8459 1.1814 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0842 -0.0584 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7755 0.4527 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0601 -1.6899 -1.8022 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 2 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 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 9 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 35 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 45 48 1 0 0 0 0 39 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 51 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 27 21 1 0 0 0 0 48 41 1 0 0 0 0 62 49 1 0 0 0 0 58 52 1 0 0 0 0 1 64 1 0 0 0 0 1 65 1 0 0 0 0 1 66 1 0 0 0 0 2 67 1 1 0 0 0 3 68 1 0 0 0 0 3 69 1 0 0 0 0 3 70 1 0 0 0 0 4 71 1 0 0 0 0 4 72 1 0 0 0 0 5 73 1 6 0 0 0 6 74 1 0 0 0 0 9 75 1 1 0 0 0 10 76 1 0 0 0 0 13 77 1 0 0 0 0 14 78 1 1 0 0 0 17 79 1 0 0 0 0 18 80 1 1 0 0 0 19 81 1 0 0 0 0 19 82 1 0 0 0 0 19 83 1 0 0 0 0 20 84 1 0 0 0 0 20 85 1 0 0 0 0 20 86 1 0 0 0 0 21 87 1 1 0 0 0 22 88 1 0 0 0 0 22 89 1 0 0 0 0 23 90 1 0 0 0 0 23 91 1 0 0 0 0 26 92 1 0 0 0 0 26 93 1 0 0 0 0 27 94 1 0 0 0 0 30 95 1 0 0 0 0 31 96 1 0 0 0 0 31 97 1 0 0 0 0 32 98 1 0 0 0 0 32 99 1 0 0 0 0 33100 1 0 0 0 0 33101 1 0 0 0 0 34102 1 0 0 0 0 35103 1 6 0 0 0 38104 1 0 0 0 0 39105 1 1 0 0 0 41106 1 1 0 0 0 42107 1 0 0 0 0 42108 1 0 0 0 0 43109 1 6 0 0 0 44110 1 0 0 0 0 45111 1 1 0 0 0 46112 1 0 0 0 0 46113 1 0 0 0 0 47114 1 0 0 0 0 47115 1 0 0 0 0 49116 1 1 0 0 0 51117 1 1 0 0 0 53118 1 0 0 0 0 54119 1 0 0 0 0 57120 1 0 0 0 0 60121 1 6 0 0 0 61122 1 0 0 0 0 62123 1 6 0 0 0 63124 1 0 0 0 0 M END > <DATABASE_ID> NP0004321 > <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])([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])C1([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/C37H61N11O15/c1-15(2)12-18(43-31(54)24(17-6-10-42-35(39)44-17)47-36(59)46-23(16(3)4)33(55)56)30(53)41-9-5-8-40-25(34(57)58)28(62-22-13-19(49)20(14-38)61-22)29-26(51)27(52)32(63-29)48-11-7-21(50)45-37(48)60/h7,11,15-20,22-29,32,40,49,51-52H,5-6,8-10,12-14,38H2,1-4H3,(H,41,53)(H,43,54)(H,55,56)(H,57,58)(H3,39,42,44)(H,45,50,60)(H2,46,47,59)/t17-,18-,19-,20+,22-,23-,24-,25-,26-,27+,28-,29-,32+/m0/s1 > <INCHI_KEY> IVLFLKUPTOOXBS-HEGRHRSOSA-N > <FORMULA> C37H61N11O15 > <MOLECULAR_WEIGHT> 899.957 > <EXACT_MASS> 899.434860308 > <JCHEM_ACCEPTOR_COUNT> 20 > <JCHEM_ATOM_COUNT> 124 > <JCHEM_AVERAGE_POLARIZABILITY> 90.63148938060046 > <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)-1-[(3-{[(1S,2S)-2-{[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-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-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid > <ALOGPS_LOGP> -2.24 > <JCHEM_LOGP> -9.053099675301963 > <ALOGPS_LOGS> -2.73 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 3.3148981970528526 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.386012257616339 > <JCHEM_PKA_STRONGEST_BASIC> 10.659598173495713 > <JCHEM_POLAR_SURFACE_AREA> 400.18 > <JCHEM_REFRACTIVITY> 212.02680000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 22 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.67e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S)-1-[(3-{[(1S,2S)-2-{[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-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-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0004321 (Muraymycin D3)RDKit 3D 124127 0 0 0 0 0 0 0 0999 V2000 -0.0756 2.6508 2.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 1.3764 2.8791 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3152 1.5975 3.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 0.1713 2.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 0.1500 0.9621 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7646 0.3190 1.3639 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 -0.4521 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 -1.3439 -0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2038 -0.2459 1.3025 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0648 -0.3381 0.1553 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0781 -1.2731 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3278 -2.1694 0.7387 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8366 -1.2130 -1.2842 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8985 -2.1261 -1.6230 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2278 -1.4250 -1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3565 -0.2062 -1.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3708 -2.1487 -1.9233 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6530 -2.7555 -2.9803 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7731 -3.6945 -3.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4593 -1.6927 -4.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 1.0215 2.0615 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9884 2.2746 1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2278 3.0786 0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1286 3.2971 2.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3654 2.3194 2.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2557 2.4545 3.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6986 1.0932 2.6262 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 0.9093 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0431 1.5424 -0.7996 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 0.9507 -0.8761 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3405 1.6827 -2.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 1.7532 -2.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 0.4683 -2.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9023 -0.2429 -1.7291 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 0.3146 -1.1958 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8934 1.6532 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9404 1.9684 0.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7895 2.7064 -0.8918 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6478 -0.5944 -0.1220 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8611 -1.8948 -0.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1580 -2.8012 0.2465 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1302 -3.6371 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5333 -5.0163 0.8954 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5903 -5.3096 1.8874 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8818 -4.9063 -0.4643 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9195 -5.1378 -1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3741 -4.9295 -2.8547 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 -3.6300 -0.4749 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0029 -0.1287 0.3919 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0244 1.1758 0.8393 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3745 1.4687 1.0259 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6947 2.8515 0.7565 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8800 3.3758 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1779 4.7067 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2984 5.5620 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5749 6.7942 0.2504 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1093 5.0146 1.6319 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8198 3.7080 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6540 3.2658 2.9579 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1822 0.6121 0.1100 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8631 -0.3603 0.8356 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0811 -0.1429 -0.6576 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5086 -1.4343 -0.9575 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 3.4961 2.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 2.7506 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 2.7955 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 1.1789 3.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 1.8837 4.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 0.6653 4.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 2.4713 3.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4585 -0.7747 2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 0.0242 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.9463 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 1.0563 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4184 -1.0825 2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8969 0.4080 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6385 -0.4545 -2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9667 -2.8851 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2893 -1.8105 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7086 -3.3273 -2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5877 -3.2289 -3.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1661 -4.1025 -2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3464 -4.5907 -3.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4056 -1.3723 -4.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6963 -2.1609 -5.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1789 -0.8575 -3.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6953 0.9805 2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 2.9894 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4280 2.1072 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8668 4.0947 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7493 2.6255 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9714 2.4494 4.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2972 2.5717 3.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1567 0.2073 2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 0.4210 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4194 1.3733 -2.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0355 2.7501 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 2.1204 -3.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2876 2.5739 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 -0.2471 -3.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 0.6720 -3.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 -1.2673 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8807 0.4423 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5703 3.6625 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9464 -0.6051 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 -2.2520 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1140 -3.6371 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1728 -3.3271 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3644 -5.7583 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 -4.8253 2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0997 -5.6813 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8287 -4.5288 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2187 -6.2194 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7104 -4.0337 -3.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6645 -5.7106 -3.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3012 -0.7574 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5846 1.2702 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7762 2.6865 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3207 5.1252 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2008 5.6672 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8459 1.1814 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0842 -0.0584 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7755 0.4527 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0601 -1.6899 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 14 18 1 0 18 19 1 0 18 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 5 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 35 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 46 47 1 0 45 48 1 0 39 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 58 59 2 0 51 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 27 21 1 0 48 41 1 0 62 49 1 0 58 52 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 1 3 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 6 6 74 1 0 9 75 1 1 10 76 1 0 13 77 1 0 14 78 1 1 17 79 1 0 18 80 1 1 19 81 1 0 19 82 1 0 19 83 1 0 20 84 1 0 20 85 1 0 20 86 1 0 21 87 1 1 22 88 1 0 22 89 1 0 23 90 1 0 23 91 1 0 26 92 1 0 26 93 1 0 27 94 1 0 30 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 33100 1 0 33101 1 0 34102 1 0 35103 1 6 38104 1 0 39105 1 1 41106 1 1 42107 1 0 42108 1 0 43109 1 6 44110 1 0 45111 1 1 46112 1 0 46113 1 0 47114 1 0 47115 1 0 49116 1 1 51117 1 1 53118 1 0 54119 1 0 57120 1 0 60121 1 6 61122 1 0 62123 1 6 63124 1 0 M END PDB for NP0004321 (Muraymycin D3)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 -0.076 2.651 2.142 0.00 0.00 C+0 HETATM 2 C UNK 0 0.242 1.376 2.879 0.00 0.00 C+0 HETATM 3 C UNK 0 1.315 1.597 3.884 0.00 0.00 C+0 HETATM 4 C UNK 0 0.374 0.171 2.017 0.00 0.00 C+0 HETATM 5 C UNK 0 1.383 0.150 0.962 0.00 0.00 C+0 HETATM 6 N UNK 0 2.765 0.319 1.364 0.00 0.00 N+0 HETATM 7 C UNK 0 3.821 -0.452 0.852 0.00 0.00 C+0 HETATM 8 O UNK 0 3.551 -1.344 -0.028 0.00 0.00 O+0 HETATM 9 C UNK 0 5.204 -0.246 1.303 0.00 0.00 C+0 HETATM 10 N UNK 0 6.065 -0.338 0.155 0.00 0.00 N+0 HETATM 11 C UNK 0 7.078 -1.273 -0.089 0.00 0.00 C+0 HETATM 12 O UNK 0 7.328 -2.169 0.739 0.00 0.00 O+0 HETATM 13 N UNK 0 7.837 -1.213 -1.284 0.00 0.00 N+0 HETATM 14 C UNK 0 8.899 -2.126 -1.623 0.00 0.00 C+0 HETATM 15 C UNK 0 10.228 -1.425 -1.621 0.00 0.00 C+0 HETATM 16 O UNK 0 10.357 -0.206 -1.357 0.00 0.00 O+0 HETATM 17 O UNK 0 11.371 -2.149 -1.923 0.00 0.00 O+0 HETATM 18 C UNK 0 8.653 -2.756 -2.980 0.00 0.00 C+0 HETATM 19 C UNK 0 9.773 -3.695 -3.310 0.00 0.00 C+0 HETATM 20 C UNK 0 8.459 -1.693 -4.044 0.00 0.00 C+0 HETATM 21 C UNK 0 5.337 1.022 2.062 0.00 0.00 C+0 HETATM 22 C UNK 0 4.988 2.275 1.336 0.00 0.00 C+0 HETATM 23 C UNK 0 6.228 3.079 0.950 0.00 0.00 C+0 HETATM 24 N UNK 0 7.129 3.297 2.035 0.00 0.00 N+0 HETATM 25 C UNK 0 7.365 2.319 2.865 0.00 0.00 C+0 HETATM 26 N UNK 0 8.256 2.454 3.979 0.00 0.00 N+0 HETATM 27 N UNK 0 6.699 1.093 2.626 0.00 0.00 N+0 HETATM 28 C UNK 0 1.106 0.909 -0.265 0.00 0.00 C+0 HETATM 29 O UNK 0 2.043 1.542 -0.800 0.00 0.00 O+0 HETATM 30 N UNK 0 -0.178 0.951 -0.876 0.00 0.00 N+0 HETATM 31 C UNK 0 -0.341 1.683 -2.086 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.711 1.753 -2.680 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.415 0.468 -2.860 0.00 0.00 C+0 HETATM 34 N UNK 0 -2.902 -0.243 -1.729 0.00 0.00 N+0 HETATM 35 C UNK 0 -4.129 0.315 -1.196 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.893 1.653 -0.612 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.940 1.968 0.136 0.00 0.00 O+0 HETATM 38 O UNK 0 -4.790 2.706 -0.892 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.648 -0.594 -0.122 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.861 -1.895 -0.554 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.158 -2.801 0.247 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.130 -3.637 1.068 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.533 -5.016 0.895 0.00 0.00 C+0 HETATM 44 O UNK 0 -3.590 -5.310 1.887 0.00 0.00 O+0 HETATM 45 C UNK 0 -3.882 -4.906 -0.464 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.920 -5.138 -1.542 0.00 0.00 C+0 HETATM 47 N UNK 0 -4.374 -4.930 -2.855 0.00 0.00 N+0 HETATM 48 O UNK 0 -3.368 -3.630 -0.475 0.00 0.00 O+0 HETATM 49 C UNK 0 -6.003 -0.129 0.392 0.00 0.00 C+0 HETATM 50 O UNK 0 -6.024 1.176 0.839 0.00 0.00 O+0 HETATM 51 C UNK 0 -7.375 1.469 1.026 0.00 0.00 C+0 HETATM 52 N UNK 0 -7.695 2.852 0.757 0.00 0.00 N+0 HETATM 53 C UNK 0 -7.880 3.376 -0.475 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.178 4.707 -0.665 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.298 5.562 0.421 0.00 0.00 C+0 HETATM 56 O UNK 0 -8.575 6.794 0.250 0.00 0.00 O+0 HETATM 57 N UNK 0 -8.109 5.015 1.632 0.00 0.00 N+0 HETATM 58 C UNK 0 -7.820 3.708 1.771 0.00 0.00 C+0 HETATM 59 O UNK 0 -7.654 3.266 2.958 0.00 0.00 O+0 HETATM 60 C UNK 0 -8.182 0.612 0.110 0.00 0.00 C+0 HETATM 61 O UNK 0 -8.863 -0.360 0.836 0.00 0.00 O+0 HETATM 62 C UNK 0 -7.081 -0.143 -0.658 0.00 0.00 C+0 HETATM 63 O UNK 0 -7.509 -1.434 -0.958 0.00 0.00 O+0 HETATM 64 H UNK 0 0.282 3.496 2.795 0.00 0.00 H+0 HETATM 65 H UNK 0 0.445 2.751 1.183 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.172 2.796 2.071 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.708 1.179 3.500 0.00 0.00 H+0 HETATM 68 H UNK 0 0.825 1.884 4.865 0.00 0.00 H+0 HETATM 69 H UNK 0 1.869 0.665 4.130 0.00 0.00 H+0 HETATM 70 H UNK 0 1.976 2.471 3.678 0.00 0.00 H+0 HETATM 71 H UNK 0 0.459 -0.775 2.651 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.638 0.024 1.534 0.00 0.00 H+0 HETATM 73 H UNK 0 1.383 -0.946 0.564 0.00 0.00 H+0 HETATM 74 H UNK 0 2.959 1.056 2.057 0.00 0.00 H+0 HETATM 75 H UNK 0 5.418 -1.083 2.033 0.00 0.00 H+0 HETATM 76 H UNK 0 5.897 0.408 -0.590 0.00 0.00 H+0 HETATM 77 H UNK 0 7.638 -0.455 -2.011 0.00 0.00 H+0 HETATM 78 H UNK 0 8.967 -2.885 -0.824 0.00 0.00 H+0 HETATM 79 H UNK 0 12.289 -1.811 -1.665 0.00 0.00 H+0 HETATM 80 H UNK 0 7.709 -3.327 -2.935 0.00 0.00 H+0 HETATM 81 H UNK 0 10.588 -3.229 -3.892 0.00 0.00 H+0 HETATM 82 H UNK 0 10.166 -4.103 -2.333 0.00 0.00 H+0 HETATM 83 H UNK 0 9.346 -4.591 -3.812 0.00 0.00 H+0 HETATM 84 H UNK 0 7.406 -1.372 -4.009 0.00 0.00 H+0 HETATM 85 H UNK 0 8.696 -2.161 -5.019 0.00 0.00 H+0 HETATM 86 H UNK 0 9.179 -0.858 -3.910 0.00 0.00 H+0 HETATM 87 H UNK 0 4.695 0.981 2.994 0.00 0.00 H+0 HETATM 88 H UNK 0 4.363 2.989 1.918 0.00 0.00 H+0 HETATM 89 H UNK 0 4.428 2.107 0.388 0.00 0.00 H+0 HETATM 90 H UNK 0 5.867 4.095 0.608 0.00 0.00 H+0 HETATM 91 H UNK 0 6.749 2.626 0.094 0.00 0.00 H+0 HETATM 92 H UNK 0 7.971 2.449 4.969 0.00 0.00 H+0 HETATM 93 H UNK 0 9.297 2.572 3.797 0.00 0.00 H+0 HETATM 94 H UNK 0 7.157 0.207 2.845 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.935 0.421 -0.416 0.00 0.00 H+0 HETATM 96 H UNK 0 0.419 1.373 -2.866 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.036 2.750 -1.855 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.528 2.120 -3.769 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.288 2.574 -2.235 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.763 -0.247 -3.448 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.287 0.672 -3.560 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.886 -1.267 -1.802 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.881 0.442 -2.022 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.570 3.663 -0.723 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.946 -0.605 0.739 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.555 -2.252 1.000 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.114 -3.637 0.552 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.173 -3.327 2.126 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.364 -5.758 0.907 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.897 -4.825 2.695 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.100 -5.681 -0.529 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.829 -4.529 -1.372 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.219 -6.219 -1.459 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.710 -4.034 -3.280 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.665 -5.711 -3.490 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.301 -0.757 1.281 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.585 1.270 2.107 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.776 2.687 -1.318 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.321 5.125 -1.648 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.201 5.667 2.454 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.846 1.181 -0.556 0.00 0.00 H+0 HETATM 122 H UNK 0 -9.084 -0.058 1.771 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.776 0.453 -1.510 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.060 -1.690 -1.802 0.00 0.00 H+0 CONECT 1 2 64 65 66 CONECT 2 1 3 4 67 CONECT 3 2 68 69 70 CONECT 4 2 5 71 72 CONECT 5 4 6 28 73 CONECT 6 5 7 74 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 21 75 CONECT 10 9 11 76 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 77 CONECT 14 13 15 18 78 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 79 CONECT 18 14 19 20 80 CONECT 19 18 81 82 83 CONECT 20 18 84 85 86 CONECT 21 9 22 27 87 CONECT 22 21 23 88 89 CONECT 23 22 24 90 91 CONECT 24 23 25 CONECT 25 24 26 27 CONECT 26 25 92 93 CONECT 27 25 21 94 CONECT 28 5 29 30 CONECT 29 28 CONECT 30 28 31 95 CONECT 31 30 32 96 97 CONECT 32 31 33 98 99 CONECT 33 32 34 100 101 CONECT 34 33 35 102 CONECT 35 34 36 39 103 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 104 CONECT 39 35 40 49 105 CONECT 40 39 41 CONECT 41 40 42 48 106 CONECT 42 41 43 107 108 CONECT 43 42 44 45 109 CONECT 44 43 110 CONECT 45 43 46 48 111 CONECT 46 45 47 112 113 CONECT 47 46 114 115 CONECT 48 45 41 CONECT 49 39 50 62 116 CONECT 50 49 51 CONECT 51 50 52 60 117 CONECT 52 51 53 58 CONECT 53 52 54 118 CONECT 54 53 55 119 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 120 CONECT 58 57 59 52 CONECT 59 58 CONECT 60 51 61 62 121 CONECT 61 60 122 CONECT 62 60 63 49 123 CONECT 63 62 124 CONECT 64 1 CONECT 65 1 CONECT 66 1 CONECT 67 2 CONECT 68 3 CONECT 69 3 CONECT 70 3 CONECT 71 4 CONECT 72 4 CONECT 73 5 CONECT 74 6 CONECT 75 9 CONECT 76 10 CONECT 77 13 CONECT 78 14 CONECT 79 17 CONECT 80 18 CONECT 81 19 CONECT 82 19 CONECT 83 19 CONECT 84 20 CONECT 85 20 CONECT 86 20 CONECT 87 21 CONECT 88 22 CONECT 89 22 CONECT 90 23 CONECT 91 23 CONECT 92 26 CONECT 93 26 CONECT 94 27 CONECT 95 30 CONECT 96 31 CONECT 97 31 CONECT 98 32 CONECT 99 32 CONECT 100 33 CONECT 101 33 CONECT 102 34 CONECT 103 35 CONECT 104 38 CONECT 105 39 CONECT 106 41 CONECT 107 42 CONECT 108 42 CONECT 109 43 CONECT 110 44 CONECT 111 45 CONECT 112 46 CONECT 113 46 CONECT 114 47 CONECT 115 47 CONECT 116 49 CONECT 117 51 CONECT 118 53 CONECT 119 54 CONECT 120 57 CONECT 121 60 CONECT 122 61 CONECT 123 62 CONECT 124 63 MASTER 0 0 0 0 0 0 0 0 124 0 254 0 END SMILES for NP0004321 (Muraymycin D3)[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])([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])C1([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 NP0004321 (Muraymycin D3)InChI=1S/C37H61N11O15/c1-15(2)12-18(43-31(54)24(17-6-10-42-35(39)44-17)47-36(59)46-23(16(3)4)33(55)56)30(53)41-9-5-8-40-25(34(57)58)28(62-22-13-19(49)20(14-38)61-22)29-26(51)27(52)32(63-29)48-11-7-21(50)45-37(48)60/h7,11,15-20,22-29,32,40,49,51-52H,5-6,8-10,12-14,38H2,1-4H3,(H,41,53)(H,43,54)(H,55,56)(H,57,58)(H3,39,42,44)(H,45,50,60)(H2,46,47,59)/t17-,18-,19-,20+,22-,23-,24-,25-,26-,27+,28-,29-,32+/m0/s1 3D Structure for NP0004321 (Muraymycin D3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C37H61N11O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 899.9570 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 899.43486 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S)-1-[(3-{[(1S,2S)-2-{[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-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-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S)-1-[(3-{[(1S,2S)-2-{[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-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-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)[C@@H]1CCN=C(N)N1)C(=O)NCCCN[C@@H]([C@H](O[C@H]1C[C@H](O)[C@@H](CN)O1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H61N11O15/c1-15(2)12-18(43-31(54)24(17-6-10-42-35(39)44-17)47-36(59)46-23(16(3)4)33(55)56)30(53)41-9-5-8-40-25(34(57)58)28(62-22-13-19(49)20(14-38)61-22)29-26(51)27(52)32(63-29)48-11-7-21(50)45-37(48)60/h7,11,15-20,22-29,32,40,49,51-52H,5-6,8-10,12-14,38H2,1-4H3,(H,41,53)(H,43,54)(H,55,56)(H,57,58)(H3,39,42,44)(H,45,50,60)(H2,46,47,59)/t17-,18-,19-,20+,22-,23-,24-,25-,26-,27+,28-,29-,32+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IVLFLKUPTOOXBS-HEGRHRSOSA-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 | NPA010799 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442643 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139586092 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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