data_CU9 # _chem_comp.id CU9 _chem_comp.name "6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H48 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms metocurine _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2010-10-29 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 652.819 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CU9 _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 3PEO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 CU9 N1 N1 N 1 1 N N N -40.881 -42.053 10.596 -5.297 3.021 -0.656 N1 CU9 1 CU9 C2 C2 C 0 1 N N N -41.858 -42.764 11.465 -5.982 2.815 0.621 C2 CU9 2 CU9 C3 C3 C 0 1 N N N -42.645 -41.961 12.497 -6.203 1.341 0.914 C3 CU9 3 CU9 C4 C4 C 0 1 Y N N -42.505 -40.468 12.324 -5.097 0.463 0.396 C4 CU9 4 CU9 C5 C5 C 0 1 Y N N -41.873 -39.884 11.217 -4.037 0.970 -0.329 C5 CU9 5 CU9 C6 C6 C 0 1 N N S -41.309 -40.717 10.099 -3.946 2.451 -0.596 C6 CU9 6 CU9 C7 C7 C 0 1 Y N N -43.026 -39.692 13.351 -5.151 -0.897 0.658 C7 CU9 7 CU9 C8 C8 C 0 1 Y N N -42.955 -38.303 13.292 -4.170 -1.742 0.180 C8 CU9 8 CU9 C9 C9 C 0 1 Y N N -42.349 -37.719 12.200 -3.109 -1.238 -0.586 C9 CU9 9 CU9 C10 C10 C 0 1 Y N N -41.794 -38.471 11.169 -3.053 0.128 -0.827 C10 CU9 10 CU9 O11 O11 O 0 1 N N N -42.287 -36.364 12.232 -2.222 -2.090 -1.069 O11 CU9 11 CU9 C12 C12 C 0 1 Y N N -41.699 -35.555 11.292 -1.013 -2.570 -0.813 C12 CU9 12 CU9 C13 C13 C 0 1 Y N N -40.480 -35.056 11.669 -0.929 -3.899 -0.360 C13 CU9 13 CU9 C14 C14 C 0 1 Y N N -39.757 -34.205 10.831 0.300 -4.465 -0.097 C14 CU9 14 CU9 C15 C15 C 0 1 Y N N -40.309 -33.901 9.593 1.457 -3.731 -0.303 C15 CU9 15 CU9 C16 C16 C 0 1 Y N N -41.576 -34.411 9.207 1.390 -2.429 -0.747 C16 CU9 16 CU9 C17 C17 C 0 1 Y N N -42.289 -35.262 10.056 0.156 -1.844 -0.973 C17 CU9 17 CU9 C18 C18 C 0 1 N N N -42.137 -34.061 7.862 2.628 -1.628 -1.036 C18 CU9 18 CU9 C19 C19 C 0 1 N N R -43.530 -33.412 7.796 3.540 -1.411 0.165 C19 CU9 19 CU9 N20 N20 N 1 1 N N N -43.436 -31.915 7.710 4.595 -2.370 0.330 N20 CU9 20 CU9 C21 C21 C 0 1 N N N -42.824 -31.492 6.410 5.936 -1.839 0.589 C21 CU9 21 CU9 C22 C22 C 0 1 N N N -43.623 -31.898 5.159 6.315 -0.820 -0.496 C22 CU9 22 CU9 C23 C23 C 0 1 Y N N -44.235 -33.292 5.344 5.339 0.323 -0.302 C23 CU9 23 CU9 C24 C24 C 0 1 Y N N -44.220 -33.984 6.588 4.045 0.009 0.031 C24 CU9 24 CU9 C25 C25 C 0 1 Y N N -44.906 -33.852 4.271 5.751 1.627 -0.458 C25 CU9 25 CU9 C26 C26 C 0 1 Y N N -45.519 -35.107 4.356 4.857 2.667 -0.238 C26 CU9 26 CU9 C27 C27 C 0 1 Y N N -45.495 -35.788 5.555 3.553 2.370 0.147 C27 CU9 27 CU9 C28 C28 C 0 1 Y N N -44.865 -35.236 6.671 3.145 1.058 0.285 C28 CU9 28 CU9 O29 O29 O 0 1 N N N -44.864 -35.942 7.867 1.919 0.711 0.665 O29 CU9 29 CU9 C30 C30 C 0 1 Y N N -44.261 -37.137 8.100 0.734 1.305 0.574 C30 CU9 30 CU9 C31 C31 C 0 1 Y N N -44.839 -38.011 9.026 -0.016 1.431 1.746 C31 CU9 31 CU9 C32 C32 C 0 1 Y N N -44.205 -39.235 9.275 -1.253 2.033 1.719 C32 CU9 32 CU9 C33 C33 C 0 1 Y N N -43.023 -39.569 8.639 -1.749 2.512 0.526 C33 CU9 33 CU9 C34 C34 C 0 1 Y N N -42.441 -38.674 7.719 -1.012 2.405 -0.640 C34 CU9 34 CU9 C35 C35 C 0 1 Y N N -43.073 -37.470 7.424 0.227 1.794 -0.619 C35 CU9 35 CU9 C36 C36 C 0 1 N N N -42.311 -40.882 8.909 -3.114 3.151 0.474 C36 CU9 36 CU9 O37 O37 O 0 1 N N N -43.458 -37.490 14.318 -4.236 -3.073 0.451 O37 CU9 37 CU9 C38 C38 C 0 1 N N N -44.148 -38.055 15.469 -5.345 -3.522 1.234 C38 CU9 38 CU9 O39 O39 O 0 1 N N N -40.114 -35.439 12.924 -2.062 -4.632 -0.186 O39 CU9 39 CU9 O40 O40 O 0 1 N N N -46.187 -35.717 3.287 5.249 3.960 -0.389 O40 CU9 40 CU9 C41 C41 C 0 1 N N N -46.287 -35.115 1.970 6.605 4.185 -0.779 C41 CU9 41 CU9 O42 O42 O 0 1 N N N -46.119 -37.028 5.560 2.681 3.383 0.405 O42 CU9 42 CU9 C43 C43 C 0 1 N N N -39.659 -41.977 11.396 -6.054 2.383 -1.746 C43 CU9 43 CU9 C44 C44 C 0 1 N N N -44.784 -31.376 8.023 4.256 -3.172 1.539 C44 CU9 44 CU9 C45 C45 C 0 1 N N N -42.625 -31.342 8.791 4.717 -3.319 -0.780 C45 CU9 45 CU9 C46 C46 C 0 1 N N N -47.178 -37.404 6.434 2.716 3.951 1.716 C46 CU9 46 CU9 C47 C47 C 0 1 N N N -40.585 -42.928 9.433 -5.227 4.463 -0.949 C47 CU9 47 CU9 C48 C48 C 0 1 N N N -38.784 -35.323 13.430 -1.903 -5.975 0.276 C48 CU9 48 CU9 H2 H2 H 0 1 N N N -42.600 -43.219 10.792 -5.407 3.273 1.429 H2 CU9 49 CU9 H2A H2A H 0 1 N N N -41.286 -43.517 12.026 -6.954 3.323 0.583 H2A CU9 50 CU9 H3 H3 H 0 1 N N N -43.709 -42.221 12.396 -6.277 1.208 1.999 H3 CU9 51 CU9 H3A H3A H 0 1 N N N -42.273 -42.228 13.497 -7.147 1.016 0.468 H3A CU9 52 CU9 H6 H6 H 0 1 N N N -40.431 -40.175 9.717 -3.474 2.591 -1.572 H6 CU9 53 CU9 H7 H7 H 0 1 N N N -43.490 -40.170 14.202 -5.971 -1.296 1.235 H7 CU9 54 CU9 H10 H10 H 0 1 N N N -41.307 -37.981 10.339 -2.241 0.531 -1.412 H10 CU9 55 CU9 H14 H14 H 0 1 N N N -38.804 -33.798 11.134 0.364 -5.479 0.270 H14 CU9 56 CU9 H15 H15 H 0 1 N N N -39.764 -33.265 8.912 2.404 -4.211 -0.117 H15 CU9 57 CU9 H17 H17 H 0 1 N N N -43.247 -35.673 9.773 0.103 -0.807 -1.266 H17 CU9 58 CU9 H18 H18 H 0 1 N N N -41.436 -33.347 7.405 3.119 -1.987 -1.923 H18 CU9 59 CU9 H18A H18A H 0 0 N N N -42.201 -35.001 7.294 2.262 -0.616 -1.336 H18A CU9 60 CU9 H19 H19 H 0 1 N N N -44.100 -33.629 8.711 2.909 -1.414 1.074 H19 CU9 61 CU9 H21 H21 H 0 1 N N N -42.747 -30.395 6.417 5.957 -1.360 1.569 H21 CU9 62 CU9 H21A H21A H 0 0 N N N -41.831 -31.959 6.339 6.651 -2.665 0.583 H21A CU9 63 CU9 H22 H22 H 0 1 N N N -44.430 -31.169 4.994 7.334 -0.468 -0.323 H22 CU9 64 CU9 H22A H22A H 0 0 N N N -42.950 -31.912 4.289 6.216 -1.232 -1.493 H22A CU9 65 CU9 H25 H25 H 0 1 N N N -44.958 -33.305 3.341 6.769 1.843 -0.751 H25 CU9 66 CU9 H31 H31 H 0 1 N N N -45.753 -37.748 9.537 0.377 1.051 2.678 H31 CU9 67 CU9 H32 H32 H 0 1 N N N -44.646 -39.929 9.975 -1.827 2.127 2.627 H32 CU9 68 CU9 H34 H34 H 0 1 N N N -41.504 -38.923 7.243 -1.405 2.803 -1.566 H34 CU9 69 CU9 H35 H35 H 0 1 N N N -42.657 -36.800 6.686 0.802 1.694 -1.532 H35 CU9 70 CU9 H36 H36 H 0 1 N N N -41.757 -41.186 8.008 -2.984 4.205 0.232 H36 CU9 71 CU9 H36A H36A H 0 0 N N N -43.054 -41.652 9.165 -3.590 3.047 1.445 H36A CU9 72 CU9 H38 H38 H 0 1 N N N -44.457 -37.245 16.146 -5.276 -4.600 1.376 H38 CU9 73 CU9 H38A H38A H 0 0 N N N -45.037 -38.607 15.129 -5.329 -3.026 2.204 H38A CU9 74 CU9 H38B H38B H 0 0 N N N -43.472 -38.740 16.002 -6.274 -3.282 0.718 H38B CU9 75 CU9 H41 H41 H 0 1 N N N -46.856 -35.781 1.304 6.786 5.256 -0.864 H41 CU9 76 CU9 H41A H41A H 0 0 N N N -46.803 -34.147 2.048 7.274 3.762 -0.030 H41A CU9 77 CU9 H41B H41B H 0 0 N N N -45.278 -34.961 1.560 6.790 3.708 -1.742 H41B CU9 78 CU9 H43 H43 H 0 1 N N N -38.876 -41.460 10.822 -7.050 2.821 -1.801 H43 CU9 79 CU9 H43A H43A H 0 0 N N N -39.862 -41.421 12.323 -5.534 2.543 -2.691 H43A CU9 80 CU9 H43B H43B H 0 0 N N N -39.320 -42.993 11.645 -6.137 1.314 -1.554 H43B CU9 81 CU9 H44 H44 H 0 1 N N N -44.761 -30.277 7.971 3.299 -3.670 1.388 H44 CU9 82 CU9 H44A H44A H 0 0 N N N -45.511 -31.762 7.294 5.032 -3.919 1.708 H44A CU9 83 CU9 H44B H44B H 0 0 N N N -45.078 -31.689 9.036 4.191 -2.513 2.405 H44B CU9 84 CU9 H45 H45 H 0 1 N N N -42.588 -30.248 8.682 5.035 -2.789 -1.678 H45 CU9 85 CU9 H45A H45A H 0 0 N N N -43.074 -31.599 9.762 5.455 -4.080 -0.527 H45A CU9 86 CU9 H45B H45B H 0 0 N N N -41.605 -31.750 8.739 3.752 -3.793 -0.960 H45B CU9 87 CU9 H46 H46 H 0 1 N N N -47.481 -38.439 6.219 1.919 4.689 1.813 H46 CU9 88 CU9 H46A H46A H 0 0 N N N -46.836 -37.331 7.477 2.575 3.164 2.457 H46A CU9 89 CU9 H46B H46B H 0 0 N N N -48.035 -36.732 6.281 3.679 4.434 1.877 H46B CU9 90 CU9 H47 H47 H 0 1 N N N -39.863 -42.427 8.771 -4.677 4.969 -0.155 H47 CU9 91 CU9 H47A H47A H 0 0 N N N -40.159 -43.878 9.788 -4.716 4.617 -1.899 H47A CU9 92 CU9 H47B H47B H 0 0 N N N -41.514 -43.127 8.879 -6.236 4.871 -1.008 H47B CU9 93 CU9 H48 H48 H 0 1 N N N -38.750 -35.699 14.463 -1.298 -6.535 -0.437 H48 CU9 94 CU9 H48A H48A H 0 0 N N N -38.100 -35.913 12.802 -1.407 -5.968 1.247 H48A CU9 95 CU9 H48B H48B H 0 0 N N N -38.477 -34.267 13.414 -2.881 -6.445 0.371 H48B CU9 96 # # 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 CU9 N1 C2 SING N N 1 CU9 N1 C6 SING N N 2 CU9 N1 C43 SING N N 3 CU9 N1 C47 SING N N 4 CU9 C2 C3 SING N N 5 CU9 C3 C4 SING N N 6 CU9 C4 C5 DOUB Y N 7 CU9 C4 C7 SING Y N 8 CU9 C5 C6 SING N N 9 CU9 C5 C10 SING Y N 10 CU9 C6 C36 SING N N 11 CU9 C7 C8 DOUB Y N 12 CU9 C8 C9 SING Y N 13 CU9 C8 O37 SING N N 14 CU9 C9 C10 DOUB Y N 15 CU9 C9 O11 SING N N 16 CU9 O11 C12 SING N N 17 CU9 C12 C13 DOUB Y N 18 CU9 C12 C17 SING Y N 19 CU9 C13 C14 SING Y N 20 CU9 C13 O39 SING N N 21 CU9 C14 C15 DOUB Y N 22 CU9 C15 C16 SING Y N 23 CU9 C16 C17 DOUB Y N 24 CU9 C16 C18 SING N N 25 CU9 C18 C19 SING N N 26 CU9 C19 N20 SING N N 27 CU9 C19 C24 SING N N 28 CU9 N20 C21 SING N N 29 CU9 N20 C44 SING N N 30 CU9 N20 C45 SING N N 31 CU9 C21 C22 SING N N 32 CU9 C22 C23 SING N N 33 CU9 C23 C24 DOUB Y N 34 CU9 C23 C25 SING Y N 35 CU9 C24 C28 SING Y N 36 CU9 C25 C26 DOUB Y N 37 CU9 C26 C27 SING Y N 38 CU9 C26 O40 SING N N 39 CU9 C27 C28 DOUB Y N 40 CU9 C27 O42 SING N N 41 CU9 C28 O29 SING N N 42 CU9 O29 C30 SING N N 43 CU9 C30 C31 DOUB Y N 44 CU9 C30 C35 SING Y N 45 CU9 C31 C32 SING Y N 46 CU9 C32 C33 DOUB Y N 47 CU9 C33 C34 SING Y N 48 CU9 C33 C36 SING N N 49 CU9 C34 C35 DOUB Y N 50 CU9 O37 C38 SING N N 51 CU9 O39 C48 SING N N 52 CU9 O40 C41 SING N N 53 CU9 O42 C46 SING N N 54 CU9 C2 H2 SING N N 55 CU9 C2 H2A SING N N 56 CU9 C3 H3 SING N N 57 CU9 C3 H3A SING N N 58 CU9 C6 H6 SING N N 59 CU9 C7 H7 SING N N 60 CU9 C10 H10 SING N N 61 CU9 C14 H14 SING N N 62 CU9 C15 H15 SING N N 63 CU9 C17 H17 SING N N 64 CU9 C18 H18 SING N N 65 CU9 C18 H18A SING N N 66 CU9 C19 H19 SING N N 67 CU9 C21 H21 SING N N 68 CU9 C21 H21A SING N N 69 CU9 C22 H22 SING N N 70 CU9 C22 H22A SING N N 71 CU9 C25 H25 SING N N 72 CU9 C31 H31 SING N N 73 CU9 C32 H32 SING N N 74 CU9 C34 H34 SING N N 75 CU9 C35 H35 SING N N 76 CU9 C36 H36 SING N N 77 CU9 C36 H36A SING N N 78 CU9 C38 H38 SING N N 79 CU9 C38 H38A SING N N 80 CU9 C38 H38B SING N N 81 CU9 C41 H41 SING N N 82 CU9 C41 H41A SING N N 83 CU9 C41 H41B SING N N 84 CU9 C43 H43 SING N N 85 CU9 C43 H43A SING N N 86 CU9 C43 H43B SING N N 87 CU9 C44 H44 SING N N 88 CU9 C44 H44A SING N N 89 CU9 C44 H44B SING N N 90 CU9 C45 H45 SING N N 91 CU9 C45 H45A SING N N 92 CU9 C45 H45B SING N N 93 CU9 C46 H46 SING N N 94 CU9 C46 H46A SING N N 95 CU9 C46 H46B SING N N 96 CU9 C47 H47 SING N N 97 CU9 C47 H47A SING N N 98 CU9 C47 H47B SING N N 99 CU9 C48 H48 SING N N 100 CU9 C48 H48A SING N N 101 CU9 C48 H48B SING N N 102 # # 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 CU9 SMILES ACDLabs 12.01 "O(c7ccc5cc7Oc1cc2c(cc1OC)CC[N+](C2Cc6ccc(Oc3c4c(cc(OC)c3OC)CC[N+](C)(C)C4C5)cc6)(C)C)C" CU9 SMILES_CANONICAL CACTVS 3.370 "COc1ccc2C[C@@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc(C[C@H]6c7cc(Oc1c2)c(OC)cc7CC[N+]6(C)C)cc5" CU9 SMILES CACTVS 3.370 "COc1ccc2C[CH]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc(C[CH]6c7cc(Oc1c2)c(OC)cc7CC[N+]6(C)C)cc5" CU9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[N+]1(CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)Oc5c6c(cc(c5OC)OC)CC[N+]([C@@H]6Cc7ccc(c(c7)O3)OC)(C)C)OC)C" CU9 SMILES "OpenEye OEToolkits" 1.7.0 "C[N+]1(CCc2cc(c3cc2C1Cc4ccc(cc4)Oc5c6c(cc(c5OC)OC)CC[N+](C6Cc7ccc(c(c7)O3)OC)(C)C)OC)C" CU9 InChI InChI 1.03 "InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1" CU9 InChIKey InChI 1.03 JFXBEKISTKFVAB-AJQTZOPKSA-N # _pdbx_chem_comp_identifier.comp_id CU9 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CU9 "Create component" 2010-10-29 RCSB CU9 "Modify aromatic_flag" 2011-06-04 RCSB CU9 "Modify descriptor" 2011-06-04 RCSB CU9 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CU9 _pdbx_chem_comp_synonyms.name metocurine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##