data_RH9 # _chem_comp.id RH9 _chem_comp.name RHIZOPODIN _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C78 H124 N4 O22" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-25 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 1469.833 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RH9 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2VYP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal RH9 O69 O69 O 0 1 N N N 21.151 18.241 5.846 21.151 18.241 5.846 O69 RH9 1 RH9 C69 C69 C 0 1 N N N 21.139 17.004 5.939 21.139 17.004 5.939 C69 RH9 2 RH9 N68 N68 N 0 1 N N N 21.391 16.248 4.940 21.391 16.248 4.940 N68 RH9 3 RH9 C78 C78 C 0 1 N N N 21.667 16.853 3.639 21.667 16.853 3.639 C78 RH9 4 RH9 C68 C68 C 0 1 N N N 21.411 14.972 5.088 21.411 14.972 5.088 C68 RH9 5 RH9 C67 C67 C 0 1 N N N 21.696 14.130 4.087 21.696 14.130 4.087 C67 RH9 6 RH9 C66 C66 C 0 1 N N N 21.710 12.643 4.317 21.710 12.643 4.317 C66 RH9 7 RH9 C65 C65 C 0 1 N N R 23.090 12.000 4.071 23.090 12.000 4.071 C65 RH9 8 RH9 O65 O65 O 0 1 N N N 23.439 12.194 2.688 23.439 12.194 2.688 O65 RH9 9 RH9 C77 C77 C 0 1 N N N 22.697 11.342 1.813 22.697 11.342 1.813 C77 RH9 10 RH9 C64 C64 C 0 1 N N R 24.174 12.539 4.996 24.174 12.539 4.996 C64 RH9 11 RH9 C76 C76 C 0 1 N N N 23.890 12.309 6.487 23.890 12.309 6.487 C76 RH9 12 RH9 C63 C63 C 0 1 N N N 25.491 11.900 4.619 25.491 11.900 4.619 C63 RH9 13 RH9 O63 O63 O 0 1 N N N 25.643 10.663 4.569 25.643 10.663 4.569 O63 RH9 14 RH9 C62 C62 C 0 1 N N N 26.643 12.842 4.294 26.643 12.842 4.294 C62 RH9 15 RH9 C61 C61 C 0 1 N N N 27.996 12.128 4.305 27.996 12.128 4.305 C61 RH9 16 RH9 C60 C60 C 0 1 N N S 29.140 13.112 4.095 29.140 13.112 4.095 C60 RH9 17 RH9 C75 C75 C 0 1 N N N 28.984 13.788 2.721 28.984 13.788 2.721 C75 RH9 18 RH9 C59 C59 C 0 1 N N S 30.520 12.460 4.239 30.520 12.460 4.239 C59 RH9 19 RH9 O59 O59 O 0 1 N N N 30.738 12.012 5.580 30.738 12.012 5.580 O59 RH9 20 RH9 C74 C74 C 0 1 N N N 30.933 13.049 6.552 30.933 13.049 6.552 C74 RH9 21 RH9 C58 C58 C 0 1 N N N 30.681 11.314 3.200 30.681 11.314 3.200 C58 RH9 22 RH9 C57 C57 C 0 1 N N S 32.179 10.995 2.974 32.179 10.995 2.974 C57 RH9 23 RH9 O58 O58 O 0 1 N N N 32.970 12.119 2.568 32.970 12.119 2.568 O58 RH9 24 RH9 C1 C1 C 0 1 N N N 33.812 12.738 3.579 33.812 12.738 3.579 C1 RH9 25 RH9 O1 O1 O 0 1 N N N 33.911 12.268 4.717 33.911 12.268 4.717 O1 RH9 26 RH9 C2 C2 C 0 1 N N N 34.536 13.975 3.166 34.536 13.975 3.166 C2 RH9 27 RH9 C3 C3 C 0 1 N N S 36.000 13.828 3.536 36.000 13.828 3.536 C3 RH9 28 RH9 O3 O3 O 0 1 N N N 36.478 12.778 2.753 36.478 12.778 2.753 O3 RH9 29 RH9 C4 C4 C 0 1 N N N 36.710 15.108 3.207 36.710 15.108 3.207 C4 RH9 30 RH9 C5 C5 C 0 1 N N R 38.214 15.070 3.490 38.214 15.070 3.490 C5 RH9 31 RH9 O5 O5 O 0 1 N N N 38.805 16.181 2.818 38.805 16.181 2.818 O5 RH9 32 RH9 C31 C31 C 0 1 N N N 40.241 16.232 2.952 40.241 16.232 2.952 C31 RH9 33 RH9 C6 C6 C 0 1 N N N 38.424 15.141 4.971 38.424 15.141 4.971 C6 RH9 34 RH9 C7 C7 C 0 1 N N N 38.491 14.027 5.675 38.491 14.027 5.675 C7 RH9 35 RH9 C8 C8 C 0 1 N N N 38.680 14.113 7.112 38.680 14.113 7.112 C8 RH9 36 RH9 C9 C9 C 0 1 N N N 38.783 12.997 7.852 38.783 12.997 7.852 C9 RH9 37 RH9 C10 C10 C 0 1 N N N 38.989 13.093 9.350 38.989 13.093 9.350 C10 RH9 38 RH9 C11 C11 C 0 1 N N S 37.941 12.230 10.010 37.941 12.230 10.010 C11 RH9 39 RH9 O11 O11 O 0 1 N N N 37.922 12.618 11.381 37.922 12.618 11.381 O11 RH9 40 RH9 C32 C32 C 0 1 N N N 36.790 12.054 12.074 36.790 12.054 12.074 C32 RH9 41 RH9 C12 C12 C 0 1 Y N N 38.209 10.753 9.845 38.209 10.753 9.845 C12 RH9 42 RH9 N12 N12 N 0 1 Y N N 39.210 9.907 10.209 39.210 9.907 10.209 N12 RH9 43 RH9 C13 C13 C 0 1 Y N N 37.245 10.044 9.177 37.245 10.044 9.177 C13 RH9 44 RH9 O13 O13 O 0 1 Y N N 37.712 8.656 9.133 37.712 8.656 9.133 O13 RH9 45 RH9 C14 C14 C 0 1 Y N N 38.906 8.653 9.784 38.906 8.653 9.784 C14 RH9 46 RH9 C15 C15 C 0 1 N N N 39.758 7.425 9.990 39.758 7.425 9.990 C15 RH9 47 RH9 C16 C16 C 0 1 N N S 40.701 7.345 8.821 40.701 7.345 8.821 C16 RH9 48 RH9 O16 O16 O 0 1 N N N 39.927 7.072 7.669 39.927 7.072 7.669 O16 RH9 49 RH9 C17 C17 C 0 1 N N N 41.782 6.261 8.931 41.782 6.261 8.931 C17 RH9 50 RH9 C33 C33 C 0 1 N N N 41.076 4.918 8.983 41.076 4.918 8.983 C33 RH9 51 RH9 C34 C34 C 0 1 N N N 42.714 6.531 10.121 42.714 6.531 10.121 C34 RH9 52 RH9 C56 C56 C 0 1 N N N 32.637 9.795 2.145 32.637 9.795 2.145 C56 RH9 53 RH9 C73 C73 C 0 1 N N N 31.932 8.551 2.663 31.932 8.551 2.663 C73 RH9 54 RH9 C72 C72 C 0 1 N N N 32.137 10.024 0.720 32.137 10.024 0.720 C72 RH9 55 RH9 C55 C55 C 0 1 N N S 34.177 9.667 2.171 34.177 9.667 2.171 C55 RH9 56 RH9 O55 O55 O 0 1 N N N 34.515 9.280 3.488 34.515 9.280 3.488 O55 RH9 57 RH9 C54 C54 C 0 1 N N N 34.777 8.617 1.235 34.777 8.617 1.235 C54 RH9 58 RH9 C53 C53 C 0 1 Y N N 36.296 8.717 1.092 36.296 8.717 1.092 C53 RH9 59 RH9 O52 O52 O 0 1 Y N N 37.184 7.903 1.725 37.184 7.903 1.725 O52 RH9 60 RH9 C52 C52 C 0 1 Y N N 38.523 8.370 1.284 38.523 8.370 1.284 C52 RH9 61 RH9 N51 N51 N 0 1 Y N N 36.993 9.627 0.341 36.993 9.627 0.341 N51 RH9 62 RH9 C51 C51 C 0 1 Y N N 38.301 9.420 0.447 38.301 9.420 0.447 C51 RH9 63 RH9 C50 C50 C 0 1 N N S 39.497 10.100 -0.144 39.497 10.100 -0.144 C50 RH9 64 RH9 O50 O50 O 0 1 N N N 39.493 10.136 -1.593 39.493 10.136 -1.593 O50 RH9 65 RH9 C71 C71 C 0 1 N N N 39.598 8.820 -2.137 39.598 8.820 -2.137 C71 RH9 66 RH9 C49 C49 C 0 1 N N N 39.508 11.549 0.276 39.508 11.549 0.276 C49 RH9 67 RH9 C48 C48 C 0 1 N N N 39.741 11.750 1.756 39.741 11.750 1.756 C48 RH9 68 RH9 C47 C47 C 0 1 N N N 40.841 12.389 2.172 40.841 12.389 2.172 C47 RH9 69 RH9 C46 C46 C 0 1 N N N 41.052 12.584 3.598 41.052 12.584 3.598 C46 RH9 70 RH9 C45 C45 C 0 1 N N N 42.153 13.184 4.006 42.153 13.184 4.006 C45 RH9 71 RH9 C44 C44 C 0 1 N N R 42.393 13.405 5.471 42.393 13.405 5.471 C44 RH9 72 RH9 O44 O44 O 0 1 N N N 42.928 14.741 5.523 42.928 14.741 5.523 O44 RH9 73 RH9 C70 C70 C 0 1 N N N 42.381 15.508 6.604 42.381 15.508 6.604 C70 RH9 74 RH9 C43 C43 C 0 1 N N N 43.283 12.327 6.112 43.283 12.327 6.112 C43 RH9 75 RH9 C42 C42 C 0 1 N N S 42.636 10.927 6.131 42.636 10.927 6.131 C42 RH9 76 RH9 O42 O42 O 0 1 N N N 41.516 10.868 7.047 41.516 10.868 7.047 O42 RH9 77 RH9 C41 C41 C 0 1 N N N 43.674 9.879 6.548 43.674 9.879 6.548 C41 RH9 78 RH9 C40 C40 C 0 1 N N N 43.108 8.480 6.541 43.108 8.480 6.541 C40 RH9 79 RH9 O40 O40 O 0 1 N N N 42.569 8.057 5.555 42.569 8.057 5.555 O40 RH9 80 RH9 O18 O18 O 0 1 N N N 43.229 7.636 7.732 43.229 7.636 7.732 O18 RH9 81 RH9 C18 C18 C 0 1 N N S 42.634 6.347 7.662 42.634 6.347 7.662 C18 RH9 82 RH9 C19 C19 C 0 1 N N N 43.747 5.288 7.523 43.747 5.288 7.523 C19 RH9 83 RH9 C20 C20 C 0 1 N N S 44.624 5.555 6.282 44.624 5.555 6.282 C20 RH9 84 RH9 O20 O20 O 0 1 N N N 43.792 5.301 5.159 43.792 5.301 5.159 O20 RH9 85 RH9 C35 C35 C 0 1 N N N 44.272 5.661 3.868 44.272 5.661 3.868 C35 RH9 86 RH9 C21 C21 C 0 1 N N S 45.921 4.712 6.291 45.921 4.712 6.291 C21 RH9 87 RH9 C36 C36 C 0 1 N N N 46.774 5.154 7.466 46.774 5.154 7.466 C36 RH9 88 RH9 C22 C22 C 0 1 N N N 45.658 3.216 6.369 45.658 3.216 6.369 C22 RH9 89 RH9 C23 C23 C 0 1 N N N 46.891 2.411 6.030 46.891 2.411 6.030 C23 RH9 90 RH9 C24 C24 C 0 1 N N N 46.691 0.930 6.120 46.691 0.930 6.120 C24 RH9 91 RH9 O24 O24 O 0 1 N N N 45.612 0.459 6.422 45.612 0.459 6.422 O24 RH9 92 RH9 C25 C25 C 0 1 N N R 47.870 0.025 5.826 47.870 0.025 5.826 C25 RH9 93 RH9 C37 C37 C 0 1 N N N 47.596 -0.733 4.539 47.596 -0.733 4.539 C37 RH9 94 RH9 C26 C26 C 0 1 N N R 48.131 -0.938 6.993 48.131 -0.938 6.993 C26 RH9 95 RH9 O26 O26 O 0 1 N N N 48.077 -0.242 8.264 48.077 -0.242 8.264 O26 RH9 96 RH9 C38 C38 C 0 1 N N N 48.078 -1.054 9.431 48.078 -1.054 9.431 C38 RH9 97 RH9 C27 C27 C 0 1 N N N 49.426 -1.731 6.776 49.426 -1.731 6.776 C27 RH9 98 RH9 C28 C28 C 0 1 N N N 50.642 -0.874 6.460 50.642 -0.874 6.460 C28 RH9 99 RH9 C29 C29 C 0 1 N N N 51.316 -1.007 5.277 51.316 -1.007 5.277 C29 RH9 100 RH9 N29 N29 N 0 1 N N N 52.349 -0.302 4.980 52.349 -0.302 4.980 N29 RH9 101 RH9 C39 C39 C 0 1 N N N 52.842 0.666 5.952 52.842 0.666 5.952 C39 RH9 102 RH9 C30 C30 C 0 1 N N N 52.933 -0.455 3.844 52.933 -0.455 3.844 C30 RH9 103 RH9 O30 O30 O 0 1 N N N 53.947 0.163 3.492 53.947 0.163 3.492 O30 RH9 104 RH9 H69 H69 H 0 1 N N N 20.909 16.553 6.893 20.909 16.552 6.893 H69 RH9 105 RH9 H781 1H78 H 0 0 N N N 21.736 17.945 3.749 21.736 17.945 3.749 H781 RH9 106 RH9 H782 2H78 H 0 0 N N N 22.618 16.463 3.248 22.618 16.463 3.248 H782 RH9 107 RH9 H783 3H78 H 0 0 N N N 20.854 16.606 2.940 20.854 16.606 2.940 H783 RH9 108 RH9 H68 H68 H 0 1 N N N 21.188 14.561 6.062 21.188 14.561 6.062 H68 RH9 109 RH9 H67 H67 H 0 1 N N N 21.918 14.522 3.105 21.918 14.522 3.105 H67 RH9 110 RH9 H661 1H66 H 0 0 N N N 21.424 12.454 5.362 21.424 12.454 5.362 H661 RH9 111 RH9 H662 2H66 H 0 0 N N N 21.007 12.194 3.600 21.007 12.194 3.600 H662 RH9 112 RH9 H65 H65 H 0 1 N N N 23.020 10.927 4.301 23.020 10.927 4.301 H65 RH9 113 RH9 H64 H64 H 0 1 N N N 24.204 13.630 4.861 24.204 13.630 4.861 H64 RH9 114 RH9 H771 1H77 H 0 0 N N N 22.506 11.866 0.865 22.506 11.866 0.865 H771 RH9 115 RH9 H772 2H77 H 0 0 N N N 23.274 10.427 1.616 23.274 10.427 1.616 H772 RH9 116 RH9 H773 3H77 H 0 0 N N N 21.739 11.078 2.285 21.739 11.078 2.284 H773 RH9 117 RH9 H761 1H76 H 0 0 N N N 24.841 12.254 7.038 24.841 12.254 7.038 H761 RH9 118 RH9 H762 2H76 H 0 0 N N N 23.288 13.142 6.878 23.288 13.142 6.878 H762 RH9 119 RH9 H763 3H76 H 0 0 N N N 23.338 11.366 6.614 23.338 11.366 6.614 H763 RH9 120 RH9 H621 1H62 H 0 0 N N N 26.478 13.264 3.292 26.478 13.264 3.292 H621 RH9 121 RH9 H622 2H62 H 0 0 N N N 26.667 13.626 5.066 26.667 13.626 5.065 H622 RH9 122 RH9 H611 1H61 H 0 0 N N N 28.128 11.630 5.277 28.128 11.630 5.277 H611 RH9 123 RH9 H612 2H61 H 0 0 N N N 28.011 11.395 3.485 28.011 11.395 3.485 H612 RH9 124 RH9 H60 H60 H 0 1 N N N 29.082 13.871 4.889 29.082 13.871 4.889 H60 RH9 125 RH9 H751 1H75 H 0 0 N N N 28.947 14.880 2.851 28.947 14.880 2.851 H751 RH9 126 RH9 H752 2H75 H 0 0 N N N 29.840 13.524 2.083 29.840 13.524 2.083 H752 RH9 127 RH9 H753 3H75 H 0 0 N N N 28.053 13.444 2.247 28.053 13.444 2.247 H753 RH9 128 RH9 H59 H59 H 0 1 N N N 31.295 13.212 4.028 31.295 13.212 4.028 H59 RH9 129 RH9 H581 1H58 H 0 0 N N N 30.173 10.413 3.575 30.173 10.413 3.575 H581 RH9 130 RH9 H582 2H58 H 0 0 N N N 30.236 11.633 2.246 30.236 11.633 2.246 H582 RH9 131 RH9 H741 1H74 H 0 0 N N N 30.983 12.605 7.557 30.983 12.605 7.557 H741 RH9 132 RH9 H742 2H74 H 0 0 N N N 31.873 13.579 6.338 31.873 13.580 6.339 H742 RH9 133 RH9 H743 3H74 H 0 0 N N N 30.093 13.757 6.505 30.093 13.757 6.505 H743 RH9 134 RH9 H57 H57 H 0 1 N N N 32.356 10.681 4.013 32.356 10.681 4.013 H57 RH9 135 RH9 H2C1 1H2C H 0 0 N N N 34.440 14.116 2.079 34.440 14.116 2.079 H2C1 RH9 136 RH9 H2C2 2H2C H 0 0 N N N 34.106 14.849 3.678 34.106 14.849 3.678 H2C2 RH9 137 RH9 H3 H3 H 0 1 N N N 36.155 13.622 4.605 36.155 13.622 4.605 H3 RH9 138 RH9 HA HA H 0 1 N N N 36.587 13.075 1.857 36.587 13.075 1.857 HA RH9 139 RH9 H4C1 1H4C H 0 0 N N N 36.570 15.310 2.135 36.570 15.310 2.135 H4C1 RH9 140 RH9 H4C2 2H4C H 0 0 N N N 36.280 15.890 3.850 36.280 15.890 3.850 H4C2 RH9 141 RH9 H5 H5 H 0 1 N N N 38.680 14.142 3.127 38.681 14.142 3.127 H5 RH9 142 RH9 H6 H6 H 0 1 N N N 38.520 16.099 5.460 38.520 16.099 5.460 H6 RH9 143 RH9 H311 1H31 H 0 0 N N N 40.703 16.245 1.954 40.703 16.245 1.954 H311 RH9 144 RH9 H312 2H31 H 0 0 N N N 40.526 17.143 3.499 40.526 17.143 3.499 H312 RH9 145 RH9 H313 3H31 H 0 0 N N N 40.589 15.347 3.505 40.589 15.347 3.505 H313 RH9 146 RH9 H7 H7 H 0 1 N N N 38.407 13.066 5.190 38.407 13.066 5.190 H7 RH9 147 RH9 H8 H8 H 0 1 N N N 38.738 15.080 7.589 38.738 15.080 7.589 H8 RH9 148 RH9 H9 H9 H 0 1 N N N 38.719 12.029 7.378 38.719 12.029 7.378 H9 RH9 149 RH9 H101 1H10 H 0 0 N N N 39.995 12.737 9.617 39.995 12.737 9.617 H101 RH9 150 RH9 H102 2H10 H 0 0 N N N 38.897 14.136 9.686 38.897 14.136 9.686 H102 RH9 151 RH9 H11 H11 H 0 1 N N N 36.961 12.383 9.535 36.961 12.383 9.535 H11 RH9 152 RH9 H321 1H32 H 0 0 N N N 37.043 11.910 13.135 37.043 11.910 13.135 H321 RH9 153 RH9 H322 2H32 H 0 0 N N N 35.932 12.737 11.991 35.932 12.737 11.991 H322 RH9 154 RH9 H323 3H32 H 0 0 N N N 36.531 11.084 11.624 36.531 11.084 11.625 H323 RH9 155 RH9 H13 H13 H 0 1 N N N 36.325 10.431 8.765 36.325 10.431 8.765 H13 RH9 156 RH9 H151 1H15 H 0 0 N N N 40.322 7.505 10.931 40.322 7.505 10.931 H151 RH9 157 RH9 H152 2H15 H 0 0 N N N 39.134 6.521 10.053 39.134 6.521 10.053 H152 RH9 158 RH9 H16 H16 H 0 1 N N N 41.235 8.306 8.782 41.235 8.306 8.782 H16 RH9 159 RH9 HB HB H 0 1 N N N 39.010 7.011 7.910 39.010 7.011 7.910 HB RH9 160 RH9 H331 1H33 H 0 0 N N N 40.905 4.553 7.959 40.905 4.553 7.959 H331 RH9 161 RH9 H332 2H33 H 0 0 N N N 41.701 4.196 9.530 41.701 4.196 9.530 H332 RH9 162 RH9 H333 3H33 H 0 0 N N N 40.110 5.031 9.497 40.110 5.031 9.497 H333 RH9 163 RH9 H341 1H34 H 0 0 N N N 43.753 6.596 9.766 43.753 6.596 9.766 H341 RH9 164 RH9 H342 2H34 H 0 0 N N N 42.431 7.480 10.600 42.431 7.480 10.600 H342 RH9 165 RH9 H343 3H34 H 0 0 N N N 42.626 5.711 10.849 42.626 5.711 10.849 H343 RH9 166 RH9 H18 H18 H 0 1 N N N 41.988 6.165 6.790 41.988 6.165 6.790 H18 RH9 167 RH9 H731 1H73 H 0 0 N N N 31.762 7.852 1.831 31.762 7.852 1.831 H731 RH9 168 RH9 H732 2H73 H 0 0 N N N 32.558 8.066 3.427 32.558 8.066 3.427 H732 RH9 169 RH9 H733 3H73 H 0 0 N N N 30.966 8.835 3.106 30.966 8.835 3.106 H733 RH9 170 RH9 H721 1H72 H 0 0 N N N 31.038 10.079 0.721 31.038 10.079 0.721 H721 RH9 171 RH9 H722 2H72 H 0 0 N N N 32.551 10.967 0.333 32.551 10.967 0.333 H722 RH9 172 RH9 H723 3H72 H 0 0 N N N 32.462 9.191 0.079 32.462 9.191 0.079 H723 RH9 173 RH9 H55 H55 H 0 1 N N N 34.579 10.635 1.837 34.579 10.635 1.837 H55 RH9 174 RH9 HC HC H 0 1 N N N 34.591 8.334 3.531 34.591 8.334 3.531 HC RH9 175 RH9 H541 1H54 H 0 0 N N N 34.537 7.622 1.639 34.537 7.622 1.639 H541 RH9 176 RH9 H542 2H54 H 0 0 N N N 34.346 8.788 0.238 34.346 8.788 0.238 H542 RH9 177 RH9 H52 H52 H 0 1 N N N 39.480 7.959 1.570 39.480 7.959 1.570 H52 RH9 178 RH9 H50 H50 H 0 1 N N N 40.362 9.521 0.212 40.362 9.521 0.212 H50 RH9 179 RH9 H491 1H49 H 0 0 N N N 40.317 12.057 -0.269 40.317 12.057 -0.269 H491 RH9 180 RH9 H492 2H49 H 0 0 N N N 38.514 11.961 0.045 38.514 11.961 0.045 H492 RH9 181 RH9 H711 1H71 H 0 0 N N N 39.625 8.878 -3.235 39.625 8.878 -3.235 H711 RH9 182 RH9 H712 2H71 H 0 0 N N N 40.521 8.345 -1.772 40.521 8.345 -1.772 H712 RH9 183 RH9 H713 3H71 H 0 0 N N N 38.729 8.223 -1.823 38.729 8.223 -1.823 H713 RH9 184 RH9 H48 H48 H 0 1 N N N 39.024 11.380 2.474 39.024 11.380 2.474 H48 RH9 185 RH9 H47 H47 H 0 1 N N N 41.563 12.755 1.458 41.563 12.755 1.457 H47 RH9 186 RH9 H46 H46 H 0 1 N N N 40.317 12.242 4.312 40.318 12.242 4.312 H46 RH9 187 RH9 H45 H45 H 0 1 N N N 42.884 13.517 3.284 42.884 13.517 3.284 H45 RH9 188 RH9 H44 H44 H 0 1 N N N 41.479 13.313 6.076 41.479 13.313 6.076 H44 RH9 189 RH9 H431 1H43 H 0 0 N N N 44.217 12.265 5.534 44.217 12.265 5.534 H431 RH9 190 RH9 H432 2H43 H 0 0 N N N 43.451 12.623 7.158 43.451 12.623 7.158 H432 RH9 191 RH9 H701 1H70 H 0 0 N N N 42.241 14.859 7.481 42.241 14.859 7.481 H701 RH9 192 RH9 H702 2H70 H 0 0 N N N 43.071 16.325 6.860 43.071 16.325 6.860 H702 RH9 193 RH9 H703 3H70 H 0 0 N N N 41.411 15.928 6.301 41.411 15.929 6.301 H703 RH9 194 RH9 H42 H42 H 0 1 N N N 42.268 10.718 5.116 42.268 10.719 5.115 H42 RH9 195 RH9 HD HD H 0 1 N N N 41.838 10.855 7.941 41.838 10.855 7.941 HD RH9 196 RH9 H411 1H41 H 0 0 N N N 44.516 9.920 5.841 44.516 9.920 5.841 H411 RH9 197 RH9 H412 2H41 H 0 0 N N N 43.994 10.110 7.575 43.994 10.110 7.575 H412 RH9 198 RH9 H191 1H19 H 0 0 N N N 44.382 5.320 8.421 44.382 5.320 8.421 H191 RH9 199 RH9 H192 2H19 H 0 0 N N N 43.276 4.301 7.410 43.276 4.301 7.410 H192 RH9 200 RH9 H20 H20 H 0 1 N N N 44.989 6.592 6.259 44.989 6.592 6.259 H20 RH9 201 RH9 H21 H21 H 0 1 N N N 46.443 4.883 5.338 46.443 4.883 5.338 H21 RH9 202 RH9 H351 1H35 H 0 0 N N N 43.424 5.754 3.174 43.424 5.754 3.174 H351 RH9 203 RH9 H352 2H35 H 0 0 N N N 44.802 6.623 3.929 44.803 6.623 3.929 H352 RH9 204 RH9 H353 3H35 H 0 0 N N N 44.961 4.885 3.503 44.961 4.885 3.503 H353 RH9 205 RH9 H361 1H36 H 0 0 N N N 47.819 5.261 7.141 47.819 5.261 7.141 H361 RH9 206 RH9 H362 2H36 H 0 0 N N N 46.407 6.120 7.843 46.407 6.120 7.843 H362 RH9 207 RH9 H363 3H36 H 0 0 N N N 46.714 4.401 8.266 46.714 4.401 8.266 H363 RH9 208 RH9 H221 1H22 H 0 0 N N N 45.344 2.966 7.393 45.344 2.966 7.393 H221 RH9 209 RH9 H222 2H22 H 0 0 N N N 44.874 2.967 5.639 44.874 2.967 5.639 H222 RH9 210 RH9 H231 1H23 H 0 0 N N N 47.182 2.653 4.997 47.182 2.653 4.997 H231 RH9 211 RH9 H232 2H23 H 0 0 N N N 47.663 2.677 6.767 47.662 2.677 6.767 H232 RH9 212 RH9 H25 H25 H 0 1 N N N 48.778 0.634 5.703 48.778 0.634 5.703 H25 RH9 213 RH9 H371 1H37 H 0 0 N N N 47.530 -0.023 3.702 47.530 -0.023 3.702 H371 RH9 214 RH9 H372 2H37 H 0 0 N N N 48.413 -1.445 4.352 48.413 -1.445 4.352 H372 RH9 215 RH9 H373 3H37 H 0 0 N N N 46.646 -1.280 4.631 46.646 -1.280 4.631 H373 RH9 216 RH9 H26 H26 H 0 1 N N N 47.324 -1.685 7.025 47.324 -1.685 7.025 H26 RH9 217 RH9 H271 1H27 H 0 0 N N N 49.638 -2.290 7.699 49.638 -2.290 7.699 H271 RH9 218 RH9 H272 2H27 H 0 0 N N N 49.259 -2.378 5.902 49.259 -2.378 5.902 H272 RH9 219 RH9 H381 1H38 H 0 0 N N N 48.078 -2.115 9.140 48.078 -2.115 9.140 H381 RH9 220 RH9 H382 2H38 H 0 0 N N N 48.976 -0.837 10.027 48.977 -0.837 10.028 H382 RH9 221 RH9 H383 3H38 H 0 0 N N N 47.180 -0.838 10.028 47.180 -0.838 10.028 H383 RH9 222 RH9 H28 H28 H 0 1 N N N 50.980 -0.147 7.183 50.980 -0.147 7.183 H28 RH9 223 RH9 H29 H29 H 0 1 N N N 50.965 -1.736 4.562 50.965 -1.736 4.562 H29 RH9 224 RH9 H391 1H39 H 0 0 N N N 52.966 0.175 6.929 52.966 0.175 6.929 H391 RH9 225 RH9 H392 2H39 H 0 0 N N N 53.811 1.062 5.615 53.811 1.062 5.615 H392 RH9 226 RH9 H393 3H39 H 0 0 N N N 52.121 1.491 6.046 52.120 1.491 6.046 H393 RH9 227 RH9 H30 H30 H 0 1 N N N 52.512 -1.169 3.152 52.512 -1.169 3.152 H30 RH9 228 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal RH9 O69 C69 DOUB N N 1 RH9 C69 N68 SING N N 2 RH9 N68 C78 SING N N 3 RH9 N68 C68 SING N N 4 RH9 C68 C67 DOUB N N 5 RH9 C67 C66 SING N N 6 RH9 C66 C65 SING N N 7 RH9 C65 O65 SING N N 8 RH9 C65 C64 SING N E 9 RH9 O65 C77 SING N N 10 RH9 C64 C76 SING N N 11 RH9 C64 C63 SING N N 12 RH9 C63 O63 DOUB N N 13 RH9 C63 C62 SING N N 14 RH9 C62 C61 SING N N 15 RH9 C61 C60 SING N N 16 RH9 C60 C75 SING N N 17 RH9 C60 C59 SING N N 18 RH9 C59 O59 SING N N 19 RH9 C59 C58 SING N N 20 RH9 O59 C74 SING N N 21 RH9 C58 C57 SING N N 22 RH9 C57 O58 SING N N 23 RH9 C57 C56 SING N N 24 RH9 O58 C1 SING N N 25 RH9 C1 O1 DOUB N N 26 RH9 C1 C2 SING N N 27 RH9 C2 C3 SING N N 28 RH9 C3 O3 SING N N 29 RH9 C3 C4 SING N N 30 RH9 C4 C5 SING N N 31 RH9 C5 O5 SING N N 32 RH9 C5 C6 SING N N 33 RH9 O5 C31 SING N N 34 RH9 C6 C7 DOUB N N 35 RH9 C7 C8 SING N N 36 RH9 C8 C9 DOUB N N 37 RH9 C9 C10 SING N N 38 RH9 C10 C11 SING N N 39 RH9 C11 O11 SING N N 40 RH9 C11 C12 SING N N 41 RH9 O11 C32 SING N N 42 RH9 C12 N12 SING Y N 43 RH9 C12 C13 DOUB Y N 44 RH9 N12 C14 DOUB Y N 45 RH9 C13 O13 SING Y N 46 RH9 O13 C14 SING Y N 47 RH9 C14 C15 SING N N 48 RH9 C15 C16 SING N N 49 RH9 C16 O16 SING N N 50 RH9 C16 C17 SING N N 51 RH9 C17 C33 SING N N 52 RH9 C17 C34 SING N N 53 RH9 C17 C18 SING N N 54 RH9 C56 C73 SING N N 55 RH9 C56 C72 SING N N 56 RH9 C56 C55 SING N N 57 RH9 C55 O55 SING N N 58 RH9 C55 C54 SING N N 59 RH9 C54 C53 SING N N 60 RH9 C53 O52 SING Y N 61 RH9 C53 N51 DOUB Y N 62 RH9 O52 C52 SING Y N 63 RH9 C52 C51 DOUB Y N 64 RH9 N51 C51 SING Y N 65 RH9 C51 C50 SING N N 66 RH9 C50 O50 SING N N 67 RH9 C50 C49 SING N N 68 RH9 O50 C71 SING N N 69 RH9 C49 C48 SING N N 70 RH9 C48 C47 DOUB N N 71 RH9 C47 C46 SING N N 72 RH9 C46 C45 DOUB N N 73 RH9 C45 C44 SING N N 74 RH9 C44 O44 SING N N 75 RH9 C44 C43 SING N E 76 RH9 O44 C70 SING N N 77 RH9 C43 C42 SING N N 78 RH9 C42 O42 SING N N 79 RH9 C42 C41 SING N E 80 RH9 C41 C40 SING N N 81 RH9 C40 O40 DOUB N N 82 RH9 C40 O18 SING N N 83 RH9 O18 C18 SING N N 84 RH9 C18 C19 SING N N 85 RH9 C19 C20 SING N N 86 RH9 C20 O20 SING N N 87 RH9 C20 C21 SING N N 88 RH9 O20 C35 SING N N 89 RH9 C21 C36 SING N N 90 RH9 C21 C22 SING N N 91 RH9 C22 C23 SING N N 92 RH9 C23 C24 SING N N 93 RH9 C24 O24 DOUB N N 94 RH9 C24 C25 SING N N 95 RH9 C25 C37 SING N N 96 RH9 C25 C26 SING N N 97 RH9 C26 O26 SING N N 98 RH9 C26 C27 SING N N 99 RH9 O26 C38 SING N N 100 RH9 C27 C28 SING N N 101 RH9 C28 C29 DOUB N N 102 RH9 C29 N29 SING N N 103 RH9 N29 C39 SING N N 104 RH9 N29 C30 SING N N 105 RH9 C30 O30 DOUB N N 106 RH9 C69 H69 SING N N 107 RH9 C78 H781 SING N N 108 RH9 C78 H782 SING N N 109 RH9 C78 H783 SING N N 110 RH9 C68 H68 SING N N 111 RH9 C67 H67 SING N N 112 RH9 C66 H661 SING N N 113 RH9 C66 H662 SING N N 114 RH9 C65 H65 SING N N 115 RH9 C64 H64 SING N N 116 RH9 C77 H771 SING N N 117 RH9 C77 H772 SING N N 118 RH9 C77 H773 SING N N 119 RH9 C76 H761 SING N N 120 RH9 C76 H762 SING N N 121 RH9 C76 H763 SING N N 122 RH9 C62 H621 SING N N 123 RH9 C62 H622 SING N N 124 RH9 C61 H611 SING N N 125 RH9 C61 H612 SING N N 126 RH9 C60 H60 SING N N 127 RH9 C75 H751 SING N N 128 RH9 C75 H752 SING N N 129 RH9 C75 H753 SING N N 130 RH9 C59 H59 SING N N 131 RH9 C58 H581 SING N N 132 RH9 C58 H582 SING N N 133 RH9 C74 H741 SING N N 134 RH9 C74 H742 SING N N 135 RH9 C74 H743 SING N N 136 RH9 C57 H57 SING N N 137 RH9 C2 H2C1 SING N N 138 RH9 C2 H2C2 SING N N 139 RH9 C3 H3 SING N N 140 RH9 O3 HA SING N N 141 RH9 C4 H4C1 SING N N 142 RH9 C4 H4C2 SING N N 143 RH9 C5 H5 SING N N 144 RH9 C6 H6 SING N N 145 RH9 C31 H311 SING N N 146 RH9 C31 H312 SING N N 147 RH9 C31 H313 SING N N 148 RH9 C7 H7 SING N N 149 RH9 C8 H8 SING N E 150 RH9 C9 H9 SING N N 151 RH9 C10 H101 SING N N 152 RH9 C10 H102 SING N N 153 RH9 C11 H11 SING N E 154 RH9 C32 H321 SING N N 155 RH9 C32 H322 SING N N 156 RH9 C32 H323 SING N N 157 RH9 C13 H13 SING N N 158 RH9 C15 H151 SING N N 159 RH9 C15 H152 SING N N 160 RH9 C16 H16 SING N N 161 RH9 O16 HB SING N N 162 RH9 C33 H331 SING N N 163 RH9 C33 H332 SING N N 164 RH9 C33 H333 SING N N 165 RH9 C34 H341 SING N N 166 RH9 C34 H342 SING N N 167 RH9 C34 H343 SING N N 168 RH9 C18 H18 SING N N 169 RH9 C73 H731 SING N N 170 RH9 C73 H732 SING N N 171 RH9 C73 H733 SING N N 172 RH9 C72 H721 SING N N 173 RH9 C72 H722 SING N N 174 RH9 C72 H723 SING N N 175 RH9 C55 H55 SING N N 176 RH9 O55 HC SING N N 177 RH9 C54 H541 SING N N 178 RH9 C54 H542 SING N N 179 RH9 C52 H52 SING N N 180 RH9 C50 H50 SING N N 181 RH9 C49 H491 SING N N 182 RH9 C49 H492 SING N N 183 RH9 C71 H711 SING N N 184 RH9 C71 H712 SING N N 185 RH9 C71 H713 SING N N 186 RH9 C48 H48 SING N N 187 RH9 C47 H47 SING N N 188 RH9 C46 H46 SING N N 189 RH9 C45 H45 SING N N 190 RH9 C44 H44 SING N N 191 RH9 C43 H431 SING N N 192 RH9 C43 H432 SING N N 193 RH9 C70 H701 SING N N 194 RH9 C70 H702 SING N N 195 RH9 C70 H703 SING N N 196 RH9 C42 H42 SING N N 197 RH9 O42 HD SING N N 198 RH9 C41 H411 SING N N 199 RH9 C41 H412 SING N N 200 RH9 C19 H191 SING N N 201 RH9 C19 H192 SING N N 202 RH9 C20 H20 SING N N 203 RH9 C21 H21 SING N N 204 RH9 C35 H351 SING N N 205 RH9 C35 H352 SING N N 206 RH9 C35 H353 SING N N 207 RH9 C36 H361 SING N N 208 RH9 C36 H362 SING N N 209 RH9 C36 H363 SING N N 210 RH9 C22 H221 SING N N 211 RH9 C22 H222 SING N N 212 RH9 C23 H231 SING N N 213 RH9 C23 H232 SING N N 214 RH9 C25 H25 SING N N 215 RH9 C37 H371 SING N N 216 RH9 C37 H372 SING N N 217 RH9 C37 H373 SING N N 218 RH9 C26 H26 SING N N 219 RH9 C27 H271 SING N E 220 RH9 C27 H272 SING N N 221 RH9 C38 H381 SING N N 222 RH9 C38 H382 SING N N 223 RH9 C38 H383 SING N N 224 RH9 C28 H28 SING N N 225 RH9 C29 H29 SING N N 226 RH9 C39 H391 SING N N 227 RH9 C39 H392 SING N N 228 RH9 C39 H393 SING N N 229 RH9 C30 H30 SING N N 230 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor RH9 SMILES ACDLabs 10.04 "O=C(C(C)C(OC)C\C=C\N(C=O)C)CCC(C)C(OC)CC3OC(=O)CC(O)CC(OC)C=CC=CCC(OC)c1nc(oc1)CC(O)C(C)(C)C(OC(=O)CC(O)CC(OC)C=CC=CCC(OC)c2nc(oc2)CC(O)C3(C)C)CC(OC)C(C)CCC(=O)C(C)C(OC)C\C=C\N(C=O)C" RH9 SMILES_CANONICAL CACTVS 3.341 ;CO[C@@H]\1C[C@H](O)CC(=O)O[C@@H](C[C@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC)C(C)(C)[C@@H](O)Cc2occ(n2)[C@H](C\C=C\C=C\[C@@H](C[C@H](O)CC(=O)O[C@@H](C[C@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)C=O)OC)C(C)(C)[C@@H](O)Cc3occ(n3)[C@H](C/C=C/C=C\1)OC)OC)OC ; RH9 SMILES CACTVS 3.341 "CO[CH]1C[CH](O)CC(=O)O[CH](C[CH](OC)[CH](C)CCC(=O)[CH](C)[CH](CC=CN(C)C=O)OC)C(C)(C)[CH](O)Cc2occ(n2)[CH](CC=CC=C[CH](C[CH](O)CC(=O)O[CH](C[CH](OC)[CH](C)CCC(=O)[CH](C)[CH](CC=CN(C)C=O)OC)C(C)(C)[CH](O)Cc3occ(n3)[CH](CC=CC=C1)OC)OC)OC" RH9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 ;C[C@@H](CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)C=O)OC)[C@H](C[C@H]1C([C@H](Cc2nc(co2)[C@H](C\C=C\C=C\[C@@H](C[C@@H](CC(=O)O[C@H](C([C@H](Cc3nc(co3)[C@H](C\C=C\C=C\[C@@H](C[C@@H](CC(=O)O1)O)OC)OC)O)(C)C)C[C@@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)C=O)OC)OC)O)OC)OC)O)(C)C)OC ; RH9 SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCC(=O)C(C)C(CC=CN(C)C=O)OC)C(CC1C(C(Cc2nc(co2)C(CC=CC=CC(CC(CC(=O)OC(C(C(Cc3nc(co3)C(CC=CC=CC(CC(CC(=O)O1)O)OC)OC)O)(C)C)CC(C(C)CCC(=O)C(C)C(CC=CN(C)C=O)OC)OC)O)OC)OC)O)(C)C)OC" RH9 InChI InChI 1.03 ;InChI=1S/C78H124N4O22/c1-51(33-35-61(87)53(3)63(95-13)31-25-37-81(9)49-83)67(99-17)43-71-77(5,6)69(89)45-73-79-59(47-101-73)65(97-15)29-23-20-22-28-58(94-12)40-56(86)42-76(92)104-72(44-68(100-18)52(2)34-36-62(88)54(4)64(96-14)32-26-38-82(10)50-84)78(7,8)70(90)46-74-80-60(48-102-74)66(98-16)30-24-19-21-27-57(93-11)39-55(85)41-75(91)103-71/h19-28,37-38,47-58,63-72,85-86,89-90H,29-36,39-46H2,1-18H3/b23-20+,24-19+,27-21+,28-22+,37-25+,38-26+/t51-,52-,53-,54-,55-,56-,57-,58-,63+,64+,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1 ; RH9 InChIKey InChI 1.03 MWDPPGCTEBRUNT-IKBNIWNCSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier RH9 "SYSTEMATIC NAME" ACDLabs 10.04 ;N,N'-{[(3S,5S,9S,11R,12E,14E,17S,23S,25S,29S,31R,32E,34E,37S)-3,9,23,29-tetrahydroxy-11,17,31,37-tetramethoxy-4,4,24,24-tetramethyl-7,27-dioxo-6,20,26,40-tetraoxa-41,42-diazatricyclo[36.2.1.1~18,21~]dotetraconta-1(41),12,14,18,21(42),32,34,38-octaene-5,25-diyl]bis[(1E,4R,5R,9S,10S)-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-ene-11,1-diyl]}bis(N-methylformamide) ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RH9 "Create component" 2008-07-25 EBI RH9 "Modify aromatic_flag" 2011-06-04 RCSB RH9 "Modify descriptor" 2011-06-04 RCSB #