Showing NP-Card for Ravidomycin (NP0024687)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:00:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:49:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0024687 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ravidomycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ravidomycin is found in Streptomyces ravidus and Streptomyces rochei. It was first documented in 1998 (Yamashita, N. et al.). Based on a literature review very few articles have been published on (2S,3S,4S,5S,6R)-4-(dimethylamino)-6-{5-ethenyl-15-hydroxy-3,17-dimethoxy-8-oxo-9-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]Octadeca-1(10),2(7),3,5,11,13,15,17-octaen-12-yl}-5-hydroxy-2-methyloxan-3-yl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0024687 (Ravidomycin)Mrv1652306192119003D 74 78 0 0 0 0 999 V2000 5.9385 2.1191 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7264 0.8164 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4114 0.2119 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 -1.1012 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9422 -1.7215 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 -2.9942 -0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 -2.9400 -1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 -1.0898 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 0.2467 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 0.8830 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 1.0665 1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 2.2250 2.3349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 0.4627 2.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 -0.9044 1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6087 -1.7071 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -3.0764 1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 -3.6068 1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 -4.9636 1.6216 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 -5.8454 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 -2.7650 2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2757 -3.2775 2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 -4.6153 2.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3315 -2.4712 2.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1489 -1.1040 2.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9066 -0.5123 2.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 1.0215 2.5867 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5629 1.4480 1.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 2.8329 1.1270 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7865 3.0729 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 3.7281 1.5859 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5303 3.4745 0.7518 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7774 4.3703 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9755 3.9391 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1289 5.3813 -0.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7052 3.3541 3.0539 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7417 4.1452 3.7915 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.2991 5.5234 4.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0712 4.1517 3.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9941 1.8291 3.1676 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2116 1.5223 4.5548 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 -1.3557 2.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1378 2.8509 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9445 2.4867 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5754 0.1355 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9608 -1.6582 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 -2.5341 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2062 -3.9640 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4905 -2.3556 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5198 1.9122 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 -3.7515 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2175 -5.6325 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -5.8105 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5155 -6.8629 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7727 -5.0838 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2964 -2.9107 2.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0060 -0.5133 3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 1.2536 3.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 3.0227 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 2.7708 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 2.4617 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5314 4.1224 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0727 4.7800 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7867 2.9642 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1668 4.6653 -1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8521 3.8963 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 3.5128 3.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0085 6.0465 4.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2051 6.0954 3.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3339 5.5403 4.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7937 4.5909 3.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1126 4.7394 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4330 3.1411 2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9099 1.5921 2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6730 2.3095 4.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 41 20 1 0 0 0 0 20 17 2 0 0 0 0 30 28 1 0 0 0 0 17 16 1 0 0 0 0 16 15 2 0 0 0 0 14 41 2 0 0 0 0 9 8 1 0 0 0 0 28 27 1 0 0 0 0 24 23 1 0 0 0 0 8 5 2 0 0 0 0 23 21 2 0 0 0 0 21 20 1 0 0 0 0 41 25 1 0 0 0 0 25 24 2 0 0 0 0 26 27 1 0 0 0 0 11 12 2 0 0 0 0 5 4 1 0 0 0 0 3 2 1 0 0 0 0 26 39 1 0 0 0 0 2 1 2 3 0 0 0 4 3 2 0 0 0 0 5 6 1 0 0 0 0 39 35 1 0 0 0 0 6 7 1 0 0 0 0 3 10 1 0 0 0 0 17 18 1 0 0 0 0 10 9 2 0 0 0 0 18 19 1 0 0 0 0 35 30 1 0 0 0 0 21 22 1 0 0 0 0 36 37 1 0 0 0 0 14 15 1 0 0 0 0 31 32 1 0 0 0 0 15 8 1 0 0 0 0 32 33 1 0 0 0 0 26 25 1 0 0 0 0 32 34 2 0 0 0 0 9 11 1 0 0 0 0 36 38 1 0 0 0 0 30 31 1 0 0 0 0 35 36 1 0 0 0 0 39 40 1 0 0 0 0 30 62 1 1 0 0 0 26 57 1 1 0 0 0 35 66 1 1 0 0 0 28 58 1 1 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 40 74 1 0 0 0 0 39 73 1 6 0 0 0 4 45 1 0 0 0 0 10 49 1 0 0 0 0 16 50 1 0 0 0 0 24 56 1 0 0 0 0 23 55 1 0 0 0 0 2 44 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 22 54 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 M END 3D MOL for NP0024687 (Ravidomycin)RDKit 3D 74 78 0 0 0 0 0 0 0 0999 V2000 5.9385 2.1191 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7264 0.8164 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4114 0.2119 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 -1.1012 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9422 -1.7215 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 -2.9942 -0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 -2.9400 -1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 -1.0898 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 0.2467 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 0.8830 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 1.0665 1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 2.2250 2.3349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 0.4627 2.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 -0.9044 1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6087 -1.7071 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -3.0764 1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 -3.6068 1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 -4.9636 1.6216 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 -5.8454 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 -2.7650 2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2757 -3.2775 2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 -4.6153 2.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3315 -2.4712 2.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1489 -1.1040 2.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9066 -0.5123 2.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 1.0215 2.5867 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5629 1.4480 1.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 2.8329 1.1270 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7865 3.0729 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 3.7281 1.5859 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5303 3.4745 0.7518 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7774 4.3703 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9755 3.9391 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1289 5.3813 -0.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7052 3.3541 3.0539 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7417 4.1452 3.7915 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2991 5.5234 4.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0712 4.1517 3.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9941 1.8291 3.1676 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2116 1.5223 4.5548 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 -1.3557 2.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1378 2.8509 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9445 2.4867 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5754 0.1355 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9608 -1.6582 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 -2.5341 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2062 -3.9640 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4905 -2.3556 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5198 1.9122 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 -3.7515 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2175 -5.6325 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -5.8105 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5155 -6.8629 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7727 -5.0838 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2964 -2.9107 2.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0060 -0.5133 3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 1.2536 3.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 3.0227 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 2.7708 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 2.4617 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5314 4.1224 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0727 4.7800 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7867 2.9642 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1668 4.6653 -1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8521 3.8963 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 3.5128 3.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0085 6.0465 4.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2051 6.0954 3.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3339 5.5403 4.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7937 4.5909 3.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1126 4.7394 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4330 3.1411 2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9099 1.5921 2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6730 2.3095 4.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 11 13 1 0 13 14 1 0 28 29 1 0 41 20 1 0 20 17 2 0 30 28 1 0 17 16 1 0 16 15 2 0 14 41 2 0 9 8 1 0 28 27 1 0 24 23 1 0 8 5 2 0 23 21 2 0 21 20 1 0 41 25 1 0 25 24 2 0 26 27 1 0 11 12 2 0 5 4 1 0 3 2 1 0 26 39 1 0 2 1 2 3 4 3 2 0 5 6 1 0 39 35 1 0 6 7 1 0 3 10 1 0 17 18 1 0 10 9 2 0 18 19 1 0 35 30 1 0 21 22 1 0 36 37 1 0 14 15 1 0 31 32 1 0 15 8 1 0 32 33 1 0 26 25 1 0 32 34 2 0 9 11 1 0 36 38 1 0 30 31 1 0 35 36 1 0 39 40 1 0 30 62 1 1 26 57 1 1 35 66 1 1 28 58 1 1 29 59 1 0 29 60 1 0 29 61 1 0 40 74 1 0 39 73 1 6 4 45 1 0 10 49 1 0 16 50 1 0 24 56 1 0 23 55 1 0 2 44 1 0 1 42 1 0 1 43 1 0 7 46 1 0 7 47 1 0 7 48 1 0 19 51 1 0 19 52 1 0 19 53 1 0 22 54 1 0 37 67 1 0 37 68 1 0 37 69 1 0 33 63 1 0 33 64 1 0 33 65 1 0 38 70 1 0 38 71 1 0 38 72 1 0 M END 3D SDF for NP0024687 (Ravidomycin)Mrv1652306192119003D 74 78 0 0 0 0 999 V2000 5.9385 2.1191 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7264 0.8164 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4114 0.2119 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 -1.1012 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9422 -1.7215 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 -2.9942 -0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 -2.9400 -1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 -1.0898 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 0.2467 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 0.8830 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 1.0665 1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 2.2250 2.3349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 0.4627 2.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 -0.9044 1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6087 -1.7071 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -3.0764 1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 -3.6068 1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 -4.9636 1.6216 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 -5.8454 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 -2.7650 2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2757 -3.2775 2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 -4.6153 2.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3315 -2.4712 2.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1489 -1.1040 2.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9066 -0.5123 2.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 1.0215 2.5867 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5629 1.4480 1.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 2.8329 1.1270 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7865 3.0729 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 3.7281 1.5859 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5303 3.4745 0.7518 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7774 4.3703 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9755 3.9391 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1289 5.3813 -0.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7052 3.3541 3.0539 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7417 4.1452 3.7915 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.2991 5.5234 4.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0712 4.1517 3.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9941 1.8291 3.1676 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2116 1.5223 4.5548 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 -1.3557 2.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1378 2.8509 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9445 2.4867 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5754 0.1355 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9608 -1.6582 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 -2.5341 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2062 -3.9640 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4905 -2.3556 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5198 1.9122 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 -3.7515 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2175 -5.6325 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -5.8105 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5155 -6.8629 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7727 -5.0838 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2964 -2.9107 2.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0060 -0.5133 3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 1.2536 3.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 3.0227 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 2.7708 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 2.4617 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5314 4.1224 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0727 4.7800 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7867 2.9642 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1668 4.6653 -1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8521 3.8963 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 3.5128 3.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0085 6.0465 4.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2051 6.0954 3.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3339 5.5403 4.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7937 4.5909 3.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1126 4.7394 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4330 3.1411 2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9099 1.5921 2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6730 2.3095 4.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 41 20 1 0 0 0 0 20 17 2 0 0 0 0 30 28 1 0 0 0 0 17 16 1 0 0 0 0 16 15 2 0 0 0 0 14 41 2 0 0 0 0 9 8 1 0 0 0 0 28 27 1 0 0 0 0 24 23 1 0 0 0 0 8 5 2 0 0 0 0 23 21 2 0 0 0 0 21 20 1 0 0 0 0 41 25 1 0 0 0 0 25 24 2 0 0 0 0 26 27 1 0 0 0 0 11 12 2 0 0 0 0 5 4 1 0 0 0 0 3 2 1 0 0 0 0 26 39 1 0 0 0 0 2 1 2 3 0 0 0 4 3 2 0 0 0 0 5 6 1 0 0 0 0 39 35 1 0 0 0 0 6 7 1 0 0 0 0 3 10 1 0 0 0 0 17 18 1 0 0 0 0 10 9 2 0 0 0 0 18 19 1 0 0 0 0 35 30 1 0 0 0 0 21 22 1 0 0 0 0 36 37 1 0 0 0 0 14 15 1 0 0 0 0 31 32 1 0 0 0 0 15 8 1 0 0 0 0 32 33 1 0 0 0 0 26 25 1 0 0 0 0 32 34 2 0 0 0 0 9 11 1 0 0 0 0 36 38 1 0 0 0 0 30 31 1 0 0 0 0 35 36 1 0 0 0 0 39 40 1 0 0 0 0 30 62 1 1 0 0 0 26 57 1 1 0 0 0 35 66 1 1 0 0 0 28 58 1 1 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 40 74 1 0 0 0 0 39 73 1 6 0 0 0 4 45 1 0 0 0 0 10 49 1 0 0 0 0 16 50 1 0 0 0 0 24 56 1 0 0 0 0 23 55 1 0 0 0 0 2 44 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 22 54 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 M END > <DATABASE_ID> NP0024687 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C2=C3OC(=O)C4=C([H])C(C([H])=C([H])[H])=C([H])C(OC([H])([H])[H])=C4C3=C([H])C(OC([H])([H])[H])=C12)[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C31H33NO9/c1-8-16-11-19-23(21(12-16)37-6)18-13-22(38-7)25-20(34)10-9-17(24(25)29(18)41-31(19)36)30-27(35)26(32(4)5)28(14(2)39-30)40-15(3)33/h8-14,26-28,30,34-35H,1H2,2-7H3/t14-,26-,27-,28+,30+/m0/s1 > <INCHI_KEY> GHLIFBNIGXVDHM-LBUDYNQBSA-N > <FORMULA> C31H33NO9 > <MOLECULAR_WEIGHT> 563.603 > <EXACT_MASS> 563.215531647 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 60.20919353578953 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S,4S,5S,6R)-4-(dimethylamino)-6-{5-ethenyl-15-hydroxy-3,17-dimethoxy-8-oxo-9-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(18),2,4,6,10,12,14,16-octaen-12-yl}-5-hydroxy-2-methyloxan-3-yl acetate > <ALOGPS_LOGP> 3.67 > <JCHEM_LOGP> 2.980296469876598 > <ALOGPS_LOGS> -3.95 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 13.419974832981008 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.677113497103736 > <JCHEM_PKA_STRONGEST_BASIC> 8.00061001235909 > <JCHEM_POLAR_SURFACE_AREA> 123.99000000000001 > <JCHEM_REFRACTIVITY> 150.4358 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.39e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S,4S,5S,6R)-4-(dimethylamino)-6-{5-ethenyl-15-hydroxy-3,17-dimethoxy-8-oxo-9-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(18),2,4,6,10,12,14,16-octaen-12-yl}-5-hydroxy-2-methyloxan-3-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0024687 (Ravidomycin)RDKit 3D 74 78 0 0 0 0 0 0 0 0999 V2000 5.9385 2.1191 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7264 0.8164 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4114 0.2119 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 -1.1012 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9422 -1.7215 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 -2.9942 -0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 -2.9400 -1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 -1.0898 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 0.2467 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 0.8830 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 1.0665 1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 2.2250 2.3349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 0.4627 2.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 -0.9044 1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6087 -1.7071 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -3.0764 1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 -3.6068 1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 -4.9636 1.6216 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 -5.8454 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 -2.7650 2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2757 -3.2775 2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 -4.6153 2.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3315 -2.4712 2.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1489 -1.1040 2.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9066 -0.5123 2.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 1.0215 2.5867 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5629 1.4480 1.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 2.8329 1.1270 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7865 3.0729 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 3.7281 1.5859 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5303 3.4745 0.7518 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7774 4.3703 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9755 3.9391 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1289 5.3813 -0.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7052 3.3541 3.0539 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7417 4.1452 3.7915 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2991 5.5234 4.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0712 4.1517 3.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9941 1.8291 3.1676 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2116 1.5223 4.5548 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 -1.3557 2.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1378 2.8509 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9445 2.4867 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5754 0.1355 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9608 -1.6582 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 -2.5341 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2062 -3.9640 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4905 -2.3556 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5198 1.9122 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 -3.7515 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2175 -5.6325 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -5.8105 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5155 -6.8629 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7727 -5.0838 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2964 -2.9107 2.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0060 -0.5133 3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 1.2536 3.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 3.0227 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 2.7708 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 2.4617 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5314 4.1224 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0727 4.7800 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7867 2.9642 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1668 4.6653 -1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8521 3.8963 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 3.5128 3.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0085 6.0465 4.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2051 6.0954 3.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3339 5.5403 4.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7937 4.5909 3.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1126 4.7394 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4330 3.1411 2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9099 1.5921 2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6730 2.3095 4.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 11 13 1 0 13 14 1 0 28 29 1 0 41 20 1 0 20 17 2 0 30 28 1 0 17 16 1 0 16 15 2 0 14 41 2 0 9 8 1 0 28 27 1 0 24 23 1 0 8 5 2 0 23 21 2 0 21 20 1 0 41 25 1 0 25 24 2 0 26 27 1 0 11 12 2 0 5 4 1 0 3 2 1 0 26 39 1 0 2 1 2 3 4 3 2 0 5 6 1 0 39 35 1 0 6 7 1 0 3 10 1 0 17 18 1 0 10 9 2 0 18 19 1 0 35 30 1 0 21 22 1 0 36 37 1 0 14 15 1 0 31 32 1 0 15 8 1 0 32 33 1 0 26 25 1 0 32 34 2 0 9 11 1 0 36 38 1 0 30 31 1 0 35 36 1 0 39 40 1 0 30 62 1 1 26 57 1 1 35 66 1 1 28 58 1 1 29 59 1 0 29 60 1 0 29 61 1 0 40 74 1 0 39 73 1 6 4 45 1 0 10 49 1 0 16 50 1 0 24 56 1 0 23 55 1 0 2 44 1 0 1 42 1 0 1 43 1 0 7 46 1 0 7 47 1 0 7 48 1 0 19 51 1 0 19 52 1 0 19 53 1 0 22 54 1 0 37 67 1 0 37 68 1 0 37 69 1 0 33 63 1 0 33 64 1 0 33 65 1 0 38 70 1 0 38 71 1 0 38 72 1 0 M END PDB for NP0024687 (Ravidomycin)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 5.939 2.119 -0.012 0.00 0.00 C+0 HETATM 2 C UNK 0 5.726 0.816 0.216 0.00 0.00 C+0 HETATM 3 C UNK 0 4.411 0.212 0.461 0.00 0.00 C+0 HETATM 4 C UNK 0 4.182 -1.101 0.058 0.00 0.00 C+0 HETATM 5 C UNK 0 2.942 -1.722 0.289 0.00 0.00 C+0 HETATM 6 O UNK 0 2.813 -2.994 -0.215 0.00 0.00 O+0 HETATM 7 C UNK 0 2.409 -2.940 -1.587 0.00 0.00 C+0 HETATM 8 C UNK 0 1.904 -1.090 1.007 0.00 0.00 C+0 HETATM 9 C UNK 0 2.144 0.247 1.363 0.00 0.00 C+0 HETATM 10 C UNK 0 3.378 0.883 1.111 0.00 0.00 C+0 HETATM 11 C UNK 0 1.085 1.067 1.982 0.00 0.00 C+0 HETATM 12 O UNK 0 1.267 2.225 2.335 0.00 0.00 O+0 HETATM 13 O UNK 0 -0.152 0.463 2.090 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.447 -0.904 1.835 0.00 0.00 C+0 HETATM 15 C UNK 0 0.609 -1.707 1.377 0.00 0.00 C+0 HETATM 16 C UNK 0 0.357 -3.076 1.344 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.899 -3.607 1.662 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.159 -4.964 1.622 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.113 -5.845 1.225 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.987 -2.765 2.050 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.276 -3.277 2.363 0.00 0.00 C+0 HETATM 22 O UNK 0 -3.588 -4.615 2.314 0.00 0.00 O+0 HETATM 23 C UNK 0 -4.332 -2.471 2.751 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.149 -1.104 2.832 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.907 -0.512 2.533 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.798 1.022 2.587 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.563 1.448 1.232 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.205 2.833 1.127 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.787 3.073 -0.318 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.377 3.728 1.586 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.530 3.474 0.752 0.00 0.00 O+0 HETATM 32 C UNK 0 -4.777 4.370 -0.240 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.976 3.939 -1.029 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.129 5.381 -0.466 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.705 3.354 3.054 0.00 0.00 C+0 HETATM 36 N UNK 0 -4.742 4.145 3.792 0.00 0.00 N+0 HETATM 37 C UNK 0 -4.299 5.523 4.025 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.071 4.152 3.183 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.994 1.829 3.168 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.212 1.522 4.555 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.781 -1.356 2.143 0.00 0.00 C+0 HETATM 42 H UNK 0 5.138 2.851 -0.040 0.00 0.00 H+0 HETATM 43 H UNK 0 6.944 2.487 -0.192 0.00 0.00 H+0 HETATM 44 H UNK 0 6.575 0.136 0.205 0.00 0.00 H+0 HETATM 45 H UNK 0 4.961 -1.658 -0.460 0.00 0.00 H+0 HETATM 46 H UNK 0 3.208 -2.534 -2.216 0.00 0.00 H+0 HETATM 47 H UNK 0 2.206 -3.964 -1.915 0.00 0.00 H+0 HETATM 48 H UNK 0 1.490 -2.356 -1.713 0.00 0.00 H+0 HETATM 49 H UNK 0 3.520 1.912 1.439 0.00 0.00 H+0 HETATM 50 H UNK 0 1.164 -3.752 1.093 0.00 0.00 H+0 HETATM 51 H UNK 0 0.218 -5.633 0.203 0.00 0.00 H+0 HETATM 52 H UNK 0 0.721 -5.811 1.934 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.516 -6.863 1.238 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.773 -5.084 2.053 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.296 -2.911 2.987 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.006 -0.513 3.141 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.940 1.254 3.229 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.333 3.023 1.764 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.569 2.771 -1.021 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.909 2.462 -0.559 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.531 4.122 -0.491 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.073 4.780 1.539 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.787 2.964 -1.485 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.167 4.665 -1.824 0.00 0.00 H+0 HETATM 65 H UNK 0 -6.852 3.896 -0.377 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.784 3.513 3.635 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.008 6.046 4.676 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.205 6.095 3.096 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.334 5.540 4.543 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.794 4.591 3.881 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.113 4.739 2.262 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.433 3.141 2.975 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.910 1.592 2.615 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.673 2.309 4.913 0.00 0.00 H+0 CONECT 1 2 42 43 CONECT 2 3 1 44 CONECT 3 2 4 10 CONECT 4 5 3 45 CONECT 5 8 4 6 CONECT 6 5 7 CONECT 7 6 46 47 48 CONECT 8 9 5 15 CONECT 9 8 10 11 CONECT 10 3 9 49 CONECT 11 13 12 9 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 41 15 CONECT 15 16 14 8 CONECT 16 17 15 50 CONECT 17 20 16 18 CONECT 18 17 19 CONECT 19 18 51 52 53 CONECT 20 41 17 21 CONECT 21 23 20 22 CONECT 22 21 54 CONECT 23 24 21 55 CONECT 24 23 25 56 CONECT 25 41 24 26 CONECT 26 27 39 25 57 CONECT 27 28 26 CONECT 28 29 30 27 58 CONECT 29 28 59 60 61 CONECT 30 28 35 31 62 CONECT 31 32 30 CONECT 32 31 33 34 CONECT 33 32 63 64 65 CONECT 34 32 CONECT 35 39 30 36 66 CONECT 36 37 38 35 CONECT 37 36 67 68 69 CONECT 38 36 70 71 72 CONECT 39 26 35 40 73 CONECT 40 39 74 CONECT 41 20 14 25 CONECT 42 1 CONECT 43 1 CONECT 44 2 CONECT 45 4 CONECT 46 7 CONECT 47 7 CONECT 48 7 CONECT 49 10 CONECT 50 16 CONECT 51 19 CONECT 52 19 CONECT 53 19 CONECT 54 22 CONECT 55 23 CONECT 56 24 CONECT 57 26 CONECT 58 28 CONECT 59 29 CONECT 60 29 CONECT 61 29 CONECT 62 30 CONECT 63 33 CONECT 64 33 CONECT 65 33 CONECT 66 35 CONECT 67 37 CONECT 68 37 CONECT 69 37 CONECT 70 38 CONECT 71 38 CONECT 72 38 CONECT 73 39 CONECT 74 40 MASTER 0 0 0 0 0 0 0 0 74 0 156 0 END SMILES for NP0024687 (Ravidomycin)[H]OC1=C([H])C([H])=C(C2=C3OC(=O)C4=C([H])C(C([H])=C([H])[H])=C([H])C(OC([H])([H])[H])=C4C3=C([H])C(OC([H])([H])[H])=C12)[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]1([H])O[H] INCHI for NP0024687 (Ravidomycin)InChI=1S/C31H33NO9/c1-8-16-11-19-23(21(12-16)37-6)18-13-22(38-7)25-20(34)10-9-17(24(25)29(18)41-31(19)36)30-27(35)26(32(4)5)28(14(2)39-30)40-15(3)33/h8-14,26-28,30,34-35H,1H2,2-7H3/t14-,26-,27-,28+,30+/m0/s1 3D Structure for NP0024687 (Ravidomycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C31H33NO9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 563.6030 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 563.21553 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S,4S,5S,6R)-4-(dimethylamino)-6-{5-ethenyl-15-hydroxy-3,17-dimethoxy-8-oxo-9-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(18),2,4,6,10,12,14,16-octaen-12-yl}-5-hydroxy-2-methyloxan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S,4S,5S,6R)-4-(dimethylamino)-6-{5-ethenyl-15-hydroxy-3,17-dimethoxy-8-oxo-9-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(18),2,4,6,10,12,14,16-octaen-12-yl}-5-hydroxy-2-methyloxan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(C2=C3OC(=O)C4=C([H])C(C([H])=C([H])[H])=C([H])C(OC([H])([H])[H])=C4C3=C([H])C(OC([H])([H])[H])=C12)[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H33NO9/c1-8-16-11-19-23(21(12-16)37-6)18-13-22(38-7)25-20(34)10-9-17(24(25)29(18)41-31(19)36)30-27(35)26(32(4)5)28(14(2)39-30)40-15(3)33/h8-14,26-28,30,34-35H,1H2,2-7H3/t14-,26-,27-,28+,30+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GHLIFBNIGXVDHM-LBUDYNQBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 9039962 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10864675 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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