Showing NP-Card for Muscoride B (NP0020780)
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Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 06:08:45 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:34:35 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0020780 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Muscoride B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Muscoride B is found in Nostoc. Based on a literature review very few articles have been published on 3-methylbut-2-en-1-yl 2-(5-methyl-2-{2-[(2S)-1-[(2S,3S)-3-methyl-2-[(3-methylbut-2-en-1-yl)amino]pentanoyl]pyrrolidin-2-yl]-1,3-oxazol-4-yl}-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylate. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0020780 (Muscoride B)Mrv1652307042107533D 83 86 0 0 0 0 999 V2000 -5.0343 2.0777 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8174 1.1455 -1.4144 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7609 -0.0462 -1.4654 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2058 0.4832 -1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7000 -0.9126 -0.2604 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1072 -0.1544 0.9259 N 0 0 1 0 0 0 0 0 0 0 0 0 -7.1097 -0.8358 1.6714 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4304 -0.9497 1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5182 -0.4422 1.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8458 -0.5752 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3685 0.2599 2.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4102 -1.5112 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 -1.2607 1.2367 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 -2.3598 -0.7207 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 -2.8245 -2.0494 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5863 -3.6728 -2.4435 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9497 -4.0223 -1.1311 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3002 -2.9085 -0.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3016 -1.7962 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0395 -1.8433 -0.2129 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5652 -0.6094 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 -0.1210 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 -0.8455 -0.0332 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0686 0.0029 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4757 -0.3322 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4970 0.5563 0.1538 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6676 -0.0592 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0076 0.5522 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0525 1.8131 0.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1677 -0.1245 0.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4771 0.4183 0.6068 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8462 1.2546 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1825 2.5438 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1671 3.0752 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5645 3.4055 -1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3554 -1.3955 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0275 -1.5136 0.2996 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 1.2674 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 2.5063 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2669 1.1704 -0.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5491 0.2228 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6283 -0.5037 -0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0552 2.0863 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 1.8965 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8204 3.1242 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7911 0.7745 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9667 1.7298 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5879 -0.5785 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1501 1.1689 -2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5408 1.0328 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8293 -0.3759 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4751 -1.7089 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2951 -0.0052 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7556 -1.8541 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2224 -0.2768 2.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5327 -1.4641 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2112 -1.5971 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5488 0.1741 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7456 -0.4100 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3544 0.5595 3.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6885 1.1123 2.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9746 -0.4965 3.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9212 -2.0065 -2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 -3.4909 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 -3.0622 -3.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8925 -4.5708 -3.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 -4.1794 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -4.9722 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4432 -3.2481 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5563 0.9311 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1717 -0.4772 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8602 0.8759 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1878 2.9255 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4251 4.1684 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9842 2.5722 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2845 2.8907 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1024 4.3124 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6777 3.7242 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0432 -2.2323 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 2.5322 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6695 3.3779 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0318 2.6027 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 1.2993 -0.4302 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 3 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 2 3 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 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 26 27 1 0 0 0 0 27 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 2 3 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 27 36 2 0 0 0 0 36 37 1 0 0 0 0 24 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 21 41 2 0 0 0 0 41 42 1 0 0 0 0 18 14 1 0 0 0 0 42 19 1 0 0 0 0 40 22 1 0 0 0 0 37 25 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 48 1 6 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 52 1 6 0 0 0 6 53 1 0 0 0 0 7 54 1 0 0 0 0 7 55 1 0 0 0 0 8 56 1 0 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 10 59 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 11 62 1 0 0 0 0 15 63 1 0 0 0 0 15 64 1 0 0 0 0 16 65 1 0 0 0 0 16 66 1 0 0 0 0 17 67 1 0 0 0 0 17 68 1 0 0 0 0 18 69 1 1 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 41 83 1 0 0 0 0 M END 3D MOL for NP0020780 (Muscoride B)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 -5.0343 2.0777 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8174 1.1455 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7609 -0.0462 -1.4654 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2058 0.4832 -1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7000 -0.9126 -0.2604 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1072 -0.1544 0.9259 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1097 -0.8358 1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4304 -0.9497 1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5182 -0.4422 1.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8458 -0.5752 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3685 0.2599 2.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4102 -1.5112 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 -1.2607 1.2367 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 -2.3598 -0.7207 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 -2.8245 -2.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5863 -3.6728 -2.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 -4.0223 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3002 -2.9085 -0.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3016 -1.7962 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0395 -1.8433 -0.2129 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5652 -0.6094 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 -0.1210 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 -0.8455 -0.0332 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0686 0.0029 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4757 -0.3322 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4970 0.5563 0.1538 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6676 -0.0592 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0076 0.5522 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0525 1.8131 0.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1677 -0.1245 0.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4771 0.4183 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8462 1.2546 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1825 2.5438 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1671 3.0752 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5645 3.4055 -1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3554 -1.3955 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0275 -1.5136 0.2996 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 1.2674 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 2.5063 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2669 1.1704 -0.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5491 0.2228 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6283 -0.5037 -0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0552 2.0863 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 1.8965 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8204 3.1242 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7911 0.7745 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9667 1.7298 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5879 -0.5785 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1501 1.1689 -2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5408 1.0328 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8293 -0.3759 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4751 -1.7089 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2951 -0.0052 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7556 -1.8541 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2224 -0.2768 2.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5327 -1.4641 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2112 -1.5971 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5488 0.1741 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7456 -0.4100 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3544 0.5595 3.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6885 1.1123 2.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9746 -0.4965 3.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9212 -2.0065 -2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 -3.4909 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 -3.0622 -3.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8925 -4.5708 -3.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 -4.1794 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -4.9722 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4432 -3.2481 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5563 0.9311 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1717 -0.4772 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8602 0.8759 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1878 2.9255 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4251 4.1684 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9842 2.5722 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2845 2.8907 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1024 4.3124 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6777 3.7242 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0432 -2.2323 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 2.5322 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6695 3.3779 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0318 2.6027 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 1.2993 -0.4302 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 5 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 3 33 34 1 0 33 35 1 0 27 36 2 0 36 37 1 0 24 38 2 0 38 39 1 0 38 40 1 0 21 41 2 0 41 42 1 0 18 14 1 0 42 19 1 0 40 22 1 0 37 25 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 6 4 49 1 0 4 50 1 0 4 51 1 0 5 52 1 6 6 53 1 0 7 54 1 0 7 55 1 0 8 56 1 0 10 57 1 0 10 58 1 0 10 59 1 0 11 60 1 0 11 61 1 0 11 62 1 0 15 63 1 0 15 64 1 0 16 65 1 0 16 66 1 0 17 67 1 0 17 68 1 0 18 69 1 1 31 70 1 0 31 71 1 0 32 72 1 0 34 73 1 0 34 74 1 0 34 75 1 0 35 76 1 0 35 77 1 0 35 78 1 0 36 79 1 0 39 80 1 0 39 81 1 0 39 82 1 0 41 83 1 0 M END 3D SDF for NP0020780 (Muscoride B)Mrv1652307042107533D 83 86 0 0 0 0 999 V2000 -5.0343 2.0777 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8174 1.1455 -1.4144 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7609 -0.0462 -1.4654 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2058 0.4832 -1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7000 -0.9126 -0.2604 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1072 -0.1544 0.9259 N 0 0 1 0 0 0 0 0 0 0 0 0 -7.1097 -0.8358 1.6714 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4304 -0.9497 1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5182 -0.4422 1.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8458 -0.5752 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3685 0.2599 2.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4102 -1.5112 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 -1.2607 1.2367 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 -2.3598 -0.7207 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 -2.8245 -2.0494 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5863 -3.6728 -2.4435 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9497 -4.0223 -1.1311 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3002 -2.9085 -0.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3016 -1.7962 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0395 -1.8433 -0.2129 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5652 -0.6094 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 -0.1210 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 -0.8455 -0.0332 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0686 0.0029 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4757 -0.3322 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4970 0.5563 0.1538 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6676 -0.0592 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0076 0.5522 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0525 1.8131 0.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1677 -0.1245 0.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4771 0.4183 0.6068 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8462 1.2546 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1825 2.5438 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1671 3.0752 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5645 3.4055 -1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3554 -1.3955 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0275 -1.5136 0.2996 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 1.2674 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 2.5063 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2669 1.1704 -0.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5491 0.2228 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6283 -0.5037 -0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0552 2.0863 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 1.8965 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8204 3.1242 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7911 0.7745 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9667 1.7298 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5879 -0.5785 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1501 1.1689 -2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5408 1.0328 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8293 -0.3759 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4751 -1.7089 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2951 -0.0052 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7556 -1.8541 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2224 -0.2768 2.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5327 -1.4641 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2112 -1.5971 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5488 0.1741 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7456 -0.4100 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3544 0.5595 3.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6885 1.1123 2.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9746 -0.4965 3.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9212 -2.0065 -2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 -3.4909 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 -3.0622 -3.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8925 -4.5708 -3.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 -4.1794 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -4.9722 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4432 -3.2481 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5563 0.9311 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1717 -0.4772 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8602 0.8759 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1878 2.9255 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4251 4.1684 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9842 2.5722 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2845 2.8907 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1024 4.3124 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6777 3.7242 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0432 -2.2323 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 2.5322 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6695 3.3779 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0318 2.6027 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 1.2993 -0.4302 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 3 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 2 3 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 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 26 27 1 0 0 0 0 27 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 2 3 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 27 36 2 0 0 0 0 36 37 1 0 0 0 0 24 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 21 41 2 0 0 0 0 41 42 1 0 0 0 0 18 14 1 0 0 0 0 42 19 1 0 0 0 0 40 22 1 0 0 0 0 37 25 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 48 1 6 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 52 1 6 0 0 0 6 53 1 0 0 0 0 7 54 1 0 0 0 0 7 55 1 0 0 0 0 8 56 1 0 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 10 59 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 11 62 1 0 0 0 0 15 63 1 0 0 0 0 15 64 1 0 0 0 0 16 65 1 0 0 0 0 16 66 1 0 0 0 0 17 67 1 0 0 0 0 17 68 1 0 0 0 0 18 69 1 1 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 41 83 1 0 0 0 0 M END > <DATABASE_ID> NP0020780 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C1=NC(=C([H])O1)C1=NC(C2=NC(=C([H])O2)C(=O)OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])=C(O1)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H41N5O6/c1-8-20(6)25(32-13-11-18(2)3)30(37)36-14-9-10-24(36)28-33-22(16-40-28)27-35-26(21(7)42-27)29-34-23(17-41-29)31(38)39-15-12-19(4)5/h11-12,16-17,20,24-25,32H,8-10,13-15H2,1-7H3/t20-,24-,25-/m0/s1 > <INCHI_KEY> RYLVRVUEEVJKJO-OPXMRZJTSA-N > <FORMULA> C31H41N5O6 > <MOLECULAR_WEIGHT> 579.698 > <EXACT_MASS> 579.30568406 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 66.50648671188279 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-methylbut-2-en-1-yl 2-(5-methyl-2-{2-[(2S)-1-[(2S,3S)-3-methyl-2-[(3-methylbut-2-en-1-yl)amino]pentanoyl]pyrrolidin-2-yl]-1,3-oxazol-4-yl}-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylate > <ALOGPS_LOGP> 4.00 > <JCHEM_LOGP> 5.000031902666668 > <ALOGPS_LOGS> -4.25 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA_STRONGEST_BASIC> 8.734649824984956 > <JCHEM_POLAR_SURFACE_AREA> 136.73000000000002 > <JCHEM_REFRACTIVITY> 178.33680000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.24e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-methylbut-2-en-1-yl 2-(5-methyl-2-{2-[(2S)-1-[(2S,3S)-3-methyl-2-[(3-methylbut-2-en-1-yl)amino]pentanoyl]pyrrolidin-2-yl]-1,3-oxazol-4-yl}-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0020780 (Muscoride B)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 -5.0343 2.0777 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8174 1.1455 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7609 -0.0462 -1.4654 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2058 0.4832 -1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7000 -0.9126 -0.2604 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1072 -0.1544 0.9259 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1097 -0.8358 1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4304 -0.9497 1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5182 -0.4422 1.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8458 -0.5752 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3685 0.2599 2.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4102 -1.5112 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 -1.2607 1.2367 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 -2.3598 -0.7207 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 -2.8245 -2.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5863 -3.6728 -2.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 -4.0223 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3002 -2.9085 -0.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3016 -1.7962 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0395 -1.8433 -0.2129 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5652 -0.6094 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 -0.1210 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 -0.8455 -0.0332 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0686 0.0029 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4757 -0.3322 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4970 0.5563 0.1538 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6676 -0.0592 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0076 0.5522 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0525 1.8131 0.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1677 -0.1245 0.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4771 0.4183 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8462 1.2546 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1825 2.5438 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1671 3.0752 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5645 3.4055 -1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3554 -1.3955 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0275 -1.5136 0.2996 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 1.2674 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 2.5063 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2669 1.1704 -0.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5491 0.2228 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6283 -0.5037 -0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0552 2.0863 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 1.8965 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8204 3.1242 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7911 0.7745 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9667 1.7298 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5879 -0.5785 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1501 1.1689 -2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5408 1.0328 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8293 -0.3759 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4751 -1.7089 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2951 -0.0052 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7556 -1.8541 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2224 -0.2768 2.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5327 -1.4641 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2112 -1.5971 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5488 0.1741 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7456 -0.4100 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3544 0.5595 3.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6885 1.1123 2.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9746 -0.4965 3.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9212 -2.0065 -2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 -3.4909 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 -3.0622 -3.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8925 -4.5708 -3.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 -4.1794 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -4.9722 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4432 -3.2481 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5563 0.9311 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1717 -0.4772 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8602 0.8759 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1878 2.9255 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4251 4.1684 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9842 2.5722 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2845 2.8907 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1024 4.3124 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6777 3.7242 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0432 -2.2323 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 2.5322 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6695 3.3779 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0318 2.6027 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 1.2993 -0.4302 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 5 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 3 33 34 1 0 33 35 1 0 27 36 2 0 36 37 1 0 24 38 2 0 38 39 1 0 38 40 1 0 21 41 2 0 41 42 1 0 18 14 1 0 42 19 1 0 40 22 1 0 37 25 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 6 4 49 1 0 4 50 1 0 4 51 1 0 5 52 1 6 6 53 1 0 7 54 1 0 7 55 1 0 8 56 1 0 10 57 1 0 10 58 1 0 10 59 1 0 11 60 1 0 11 61 1 0 11 62 1 0 15 63 1 0 15 64 1 0 16 65 1 0 16 66 1 0 17 67 1 0 17 68 1 0 18 69 1 1 31 70 1 0 31 71 1 0 32 72 1 0 34 73 1 0 34 74 1 0 34 75 1 0 35 76 1 0 35 77 1 0 35 78 1 0 36 79 1 0 39 80 1 0 39 81 1 0 39 82 1 0 41 83 1 0 M END PDB for NP0020780 (Muscoride B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -5.034 2.078 -0.282 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.817 1.145 -1.414 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.761 -0.046 -1.465 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.206 0.483 -1.594 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.700 -0.913 -0.260 0.00 0.00 C+0 HETATM 6 N UNK 0 -6.107 -0.154 0.926 0.00 0.00 N+0 HETATM 7 C UNK 0 -7.110 -0.836 1.671 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.430 -0.950 1.063 0.00 0.00 C+0 HETATM 9 C UNK 0 -9.518 -0.442 1.639 0.00 0.00 C+0 HETATM 10 C UNK 0 -10.846 -0.575 0.992 0.00 0.00 C+0 HETATM 11 C UNK 0 -9.368 0.260 2.944 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.410 -1.511 0.066 0.00 0.00 C+0 HETATM 13 O UNK 0 -3.924 -1.261 1.237 0.00 0.00 O+0 HETATM 14 N UNK 0 -3.570 -2.360 -0.721 0.00 0.00 N+0 HETATM 15 C UNK 0 -3.786 -2.825 -2.049 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.586 -3.673 -2.443 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.950 -4.022 -1.131 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.300 -2.909 -0.228 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.302 -1.796 -0.263 0.00 0.00 C+0 HETATM 20 N UNK 0 0.040 -1.843 -0.213 0.00 0.00 N+0 HETATM 21 C UNK 0 0.565 -0.609 -0.271 0.00 0.00 C+0 HETATM 22 C UNK 0 1.925 -0.121 -0.197 0.00 0.00 C+0 HETATM 23 N UNK 0 3.044 -0.846 -0.033 0.00 0.00 N+0 HETATM 24 C UNK 0 4.069 0.003 -0.017 0.00 0.00 C+0 HETATM 25 C UNK 0 5.476 -0.332 0.141 0.00 0.00 C+0 HETATM 26 N UNK 0 6.497 0.556 0.154 0.00 0.00 N+0 HETATM 27 C UNK 0 7.668 -0.059 0.317 0.00 0.00 C+0 HETATM 28 C UNK 0 9.008 0.552 0.388 0.00 0.00 C+0 HETATM 29 O UNK 0 9.053 1.813 0.305 0.00 0.00 O+0 HETATM 30 O UNK 0 10.168 -0.125 0.530 0.00 0.00 O+0 HETATM 31 C UNK 0 11.477 0.418 0.607 0.00 0.00 C+0 HETATM 32 C UNK 0 11.846 1.255 -0.518 0.00 0.00 C+0 HETATM 33 C UNK 0 12.182 2.544 -0.327 0.00 0.00 C+0 HETATM 34 C UNK 0 12.167 3.075 1.049 0.00 0.00 C+0 HETATM 35 C UNK 0 12.565 3.406 -1.472 0.00 0.00 C+0 HETATM 36 C UNK 0 7.355 -1.395 0.411 0.00 0.00 C+0 HETATM 37 O UNK 0 6.027 -1.514 0.300 0.00 0.00 O+0 HETATM 38 C UNK 0 3.554 1.267 -0.176 0.00 0.00 C+0 HETATM 39 C UNK 0 4.380 2.506 -0.213 0.00 0.00 C+0 HETATM 40 O UNK 0 2.267 1.170 -0.282 0.00 0.00 O+0 HETATM 41 C UNK 0 -0.549 0.223 -0.363 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.628 -0.504 -0.356 0.00 0.00 O+0 HETATM 43 H UNK 0 -6.055 2.086 0.093 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.291 1.897 0.536 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.820 3.124 -0.638 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.791 0.775 -1.391 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.967 1.730 -2.377 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.588 -0.579 -2.393 0.00 0.00 H+0 HETATM 49 H UNK 0 -7.150 1.169 -2.475 0.00 0.00 H+0 HETATM 50 H UNK 0 -7.541 1.033 -0.729 0.00 0.00 H+0 HETATM 51 H UNK 0 -7.829 -0.376 -1.886 0.00 0.00 H+0 HETATM 52 H UNK 0 -6.475 -1.709 -0.389 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.295 -0.005 1.550 0.00 0.00 H+0 HETATM 54 H UNK 0 -6.756 -1.854 2.016 0.00 0.00 H+0 HETATM 55 H UNK 0 -7.222 -0.277 2.640 0.00 0.00 H+0 HETATM 56 H UNK 0 -8.533 -1.464 0.111 0.00 0.00 H+0 HETATM 57 H UNK 0 -11.211 -1.597 1.212 0.00 0.00 H+0 HETATM 58 H UNK 0 -11.549 0.174 1.429 0.00 0.00 H+0 HETATM 59 H UNK 0 -10.746 -0.410 -0.112 0.00 0.00 H+0 HETATM 60 H UNK 0 -10.354 0.560 3.321 0.00 0.00 H+0 HETATM 61 H UNK 0 -8.688 1.112 2.882 0.00 0.00 H+0 HETATM 62 H UNK 0 -8.975 -0.497 3.664 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.921 -2.006 -2.812 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.699 -3.491 -2.103 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.844 -3.062 -3.009 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.893 -4.571 -3.021 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.847 -4.179 -1.235 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.440 -4.972 -0.777 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.443 -3.248 0.841 0.00 0.00 H+0 HETATM 70 H UNK 0 11.556 0.931 1.575 0.00 0.00 H+0 HETATM 71 H UNK 0 12.172 -0.477 0.665 0.00 0.00 H+0 HETATM 72 H UNK 0 11.860 0.876 -1.528 0.00 0.00 H+0 HETATM 73 H UNK 0 11.188 2.926 1.521 0.00 0.00 H+0 HETATM 74 H UNK 0 12.425 4.168 0.992 0.00 0.00 H+0 HETATM 75 H UNK 0 12.984 2.572 1.615 0.00 0.00 H+0 HETATM 76 H UNK 0 13.284 2.891 -2.165 0.00 0.00 H+0 HETATM 77 H UNK 0 13.102 4.312 -1.093 0.00 0.00 H+0 HETATM 78 H UNK 0 11.678 3.724 -2.060 0.00 0.00 H+0 HETATM 79 H UNK 0 8.043 -2.232 0.550 0.00 0.00 H+0 HETATM 80 H UNK 0 5.031 2.532 -1.101 0.00 0.00 H+0 HETATM 81 H UNK 0 3.670 3.378 -0.240 0.00 0.00 H+0 HETATM 82 H UNK 0 5.032 2.603 0.677 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.530 1.299 -0.430 0.00 0.00 H+0 CONECT 1 2 43 44 45 CONECT 2 1 3 46 47 CONECT 3 2 4 5 48 CONECT 4 3 49 50 51 CONECT 5 3 6 12 52 CONECT 6 5 7 53 CONECT 7 6 8 54 55 CONECT 8 7 9 56 CONECT 9 8 10 11 CONECT 10 9 57 58 59 CONECT 11 9 60 61 62 CONECT 12 5 13 14 CONECT 13 12 CONECT 14 12 15 18 CONECT 15 14 16 63 64 CONECT 16 15 17 65 66 CONECT 17 16 18 67 68 CONECT 18 17 19 14 69 CONECT 19 18 20 42 CONECT 20 19 21 CONECT 21 20 22 41 CONECT 22 21 23 40 CONECT 23 22 24 CONECT 24 23 25 38 CONECT 25 24 26 37 CONECT 26 25 27 CONECT 27 26 28 36 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 70 71 CONECT 32 31 33 72 CONECT 33 32 34 35 CONECT 34 33 73 74 75 CONECT 35 33 76 77 78 CONECT 36 27 37 79 CONECT 37 36 25 CONECT 38 24 39 40 CONECT 39 38 80 81 82 CONECT 40 38 22 CONECT 41 21 42 83 CONECT 42 41 19 CONECT 43 1 CONECT 44 1 CONECT 45 1 CONECT 46 2 CONECT 47 2 CONECT 48 3 CONECT 49 4 CONECT 50 4 CONECT 51 4 CONECT 52 5 CONECT 53 6 CONECT 54 7 CONECT 55 7 CONECT 56 8 CONECT 57 10 CONECT 58 10 CONECT 59 10 CONECT 60 11 CONECT 61 11 CONECT 62 11 CONECT 63 15 CONECT 64 15 CONECT 65 16 CONECT 66 16 CONECT 67 17 CONECT 68 17 CONECT 69 18 CONECT 70 31 CONECT 71 31 CONECT 72 32 CONECT 73 34 CONECT 74 34 CONECT 75 34 CONECT 76 35 CONECT 77 35 CONECT 78 35 CONECT 79 36 CONECT 80 39 CONECT 81 39 CONECT 82 39 CONECT 83 41 MASTER 0 0 0 0 0 0 0 0 83 0 172 0 END SMILES for NP0020780 (Muscoride B)[H]N(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C1=NC(=C([H])O1)C1=NC(C2=NC(=C([H])O2)C(=O)OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])=C(O1)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0020780 (Muscoride B)InChI=1S/C31H41N5O6/c1-8-20(6)25(32-13-11-18(2)3)30(37)36-14-9-10-24(36)28-33-22(16-40-28)27-35-26(21(7)42-27)29-34-23(17-41-29)31(38)39-15-12-19(4)5/h11-12,16-17,20,24-25,32H,8-10,13-15H2,1-7H3/t20-,24-,25-/m0/s1 3D Structure for NP0020780 (Muscoride B) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C31H41N5O6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 579.6980 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 579.30568 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-methylbut-2-en-1-yl 2-(5-methyl-2-{2-[(2S)-1-[(2S,3S)-3-methyl-2-[(3-methylbut-2-en-1-yl)amino]pentanoyl]pyrrolidin-2-yl]-1,3-oxazol-4-yl}-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-methylbut-2-en-1-yl 2-(5-methyl-2-{2-[(2S)-1-[(2S,3S)-3-methyl-2-[(3-methylbut-2-en-1-yl)amino]pentanoyl]pyrrolidin-2-yl]-1,3-oxazol-4-yl}-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@H](NCC=C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CO1)C1=NC(=C(C)O1)C1=NC(=CO1)C(=O)OCC=C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H41N5O6/c1-8-20(6)25(32-13-11-18(2)3)30(37)36-14-9-10-24(36)28-33-22(16-40-28)27-35-26(21(7)42-27)29-34-23(17-41-29)31(38)39-15-12-19(4)5/h11-12,16-17,20,24-25,32H,8-10,13-15H2,1-7H3/t20-,24-,25-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RYLVRVUEEVJKJO-OPXMRZJTSA-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 | NPA025875 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 146682347 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |