data_ROS # _chem_comp.id ROS _chem_comp.name "N,N'-TETRAMETHYL-ROSAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H23 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(6-DIMETHYLAMINO-9-PHENYL-XANTHEN-3-YLIDENE)-DIMETHYL-AMMONIUM" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2000-05-22 _chem_comp.pdbx_modified_date 2021-03-01 _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 343.442 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ROS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1F1T _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 ROS C1 C1 C 0 1 Y N N 111.283 -75.053 -81.421 3.583 1.255 0.041 C1 ROS 1 ROS C2 C2 C 0 1 Y N N 111.875 -76.278 -81.938 2.366 1.938 0.035 C2 ROS 2 ROS C3 C3 C 0 1 Y N N 111.580 -76.503 -83.284 1.179 1.230 0.014 C3 ROS 3 ROS O2 O2 O 0 1 Y N N 112.210 -77.766 -83.761 -0.001 1.887 0.003 O2 ROS 4 ROS C4 C4 C 0 1 Y N N 111.944 -77.958 -84.994 -1.180 1.229 -0.011 C4 ROS 5 ROS C5 C5 C 0 1 Y N N 112.592 -79.217 -85.361 -2.367 1.937 -0.022 C5 ROS 6 ROS C6 C6 C 0 1 Y N N 112.404 -79.594 -86.738 -3.584 1.253 -0.036 C6 ROS 7 ROS C7 C7 C 0 1 Y N N 111.666 -78.803 -87.653 -3.609 -0.152 -0.039 C7 ROS 8 ROS C8 C8 C 0 1 Y N N 111.039 -77.567 -87.223 -2.449 -0.859 -0.028 C8 ROS 9 ROS C9 C9 C 0 1 Y N N 111.202 -77.177 -85.844 -1.215 -0.183 -0.014 C9 ROS 10 ROS C10 C10 C 0 1 Y N N 110.505 -75.888 -85.477 0.000 -0.910 -0.003 C10 ROS 11 ROS C11 C11 C 0 1 Y N N 110.813 -75.697 -84.118 1.215 -0.183 0.012 C11 ROS 12 ROS C12 C12 C 0 1 Y N N 110.220 -74.472 -83.577 2.449 -0.857 0.025 C12 ROS 13 ROS C13 C13 C 0 1 Y N N 110.509 -74.216 -82.201 3.609 -0.150 0.039 C13 ROS 14 ROS C14 C14 C 0 1 Y N N 109.762 -75.149 -86.378 0.001 -2.385 -0.007 C14 ROS 15 ROS C15 C15 C 0 1 Y N N 110.121 -73.882 -86.894 0.523 -3.085 -1.098 C15 ROS 16 ROS C16 C16 C 0 1 Y N N 109.392 -73.130 -87.817 0.520 -4.463 -1.094 C16 ROS 17 ROS C17 C17 C 0 1 Y N N 108.135 -73.649 -88.335 0.001 -5.155 -0.013 C17 ROS 18 ROS C18 C18 C 0 1 Y N N 107.799 -74.912 -87.791 -0.518 -4.469 1.071 C18 ROS 19 ROS C19 C19 C 0 1 Y N N 108.496 -75.698 -86.863 -0.517 -3.090 1.084 C19 ROS 20 ROS N1 N1 N 1 1 N N N 111.487 -74.688 -80.098 4.752 1.954 0.056 N1 ROS 21 ROS C20 C20 C 0 1 N N N 112.301 -75.489 -79.188 6.032 1.241 0.069 C20 ROS 22 ROS C21 C21 C 0 1 N N N 110.950 -73.485 -79.427 4.730 3.419 0.058 C21 ROS 23 ROS N2 N2 N 0 1 N N N 113.013 -80.819 -87.060 -4.754 1.952 -0.046 N2 ROS 24 ROS C22 C22 C 0 1 N N N 113.777 -81.783 -86.237 -4.734 3.410 -0.182 C22 ROS 25 ROS C23 C23 C 0 1 N N N 112.885 -81.300 -88.481 -6.030 1.244 0.079 C23 ROS 26 ROS H2 H2 H 0 1 N N N 112.497 -76.979 -81.356 2.351 3.018 0.037 H2 ROS 27 ROS H5 H5 H 0 1 N N N 113.175 -79.832 -84.656 -2.353 3.017 -0.019 H5 ROS 28 ROS H7 H7 H 0 1 N N N 111.579 -79.148 -88.697 -4.555 -0.673 -0.050 H7 ROS 29 ROS H8 H8 H 0 1 N N N 110.456 -76.943 -87.922 -2.473 -1.938 -0.030 H8 ROS 30 ROS H12 H12 H 0 1 N N N 109.593 -73.784 -84.169 2.474 -1.937 0.022 H12 ROS 31 ROS H13 H13 H 0 1 N N N 110.108 -73.313 -81.709 4.555 -0.670 0.049 H13 ROS 32 ROS H15 H15 H 0 1 N N N 111.065 -73.435 -86.540 0.928 -2.546 -1.943 H15 ROS 33 ROS H16 H16 H 0 1 N N N 109.797 -72.152 -88.128 0.923 -5.005 -1.937 H16 ROS 34 ROS H17 H17 H 0 1 N N N 107.496 -73.133 -89.071 0.001 -6.235 -0.016 H17 ROS 35 ROS H18 H18 H 0 1 N N N 106.850 -75.350 -88.143 -0.921 -5.015 1.911 H18 ROS 36 ROS H19 H19 H 0 1 N N N 108.082 -76.668 -86.541 -0.922 -2.557 1.931 H19 ROS 37 ROS H201 1H20 H 0 0 N N N 112.464 -75.195 -78.124 6.849 1.962 0.080 H201 ROS 38 ROS H202 2H20 H 0 0 N N N 111.894 -76.527 -79.194 6.089 0.614 0.959 H202 ROS 39 ROS H203 3H20 H 0 0 N N N 113.301 -75.626 -79.660 6.109 0.617 -0.821 H203 ROS 40 ROS H211 1H21 H 0 0 N N N 111.113 -73.191 -78.363 5.751 3.798 0.070 H211 ROS 41 ROS H212 2H21 H 0 0 N N N 111.271 -72.613 -80.044 4.220 3.776 -0.837 H212 ROS 42 ROS H213 3H21 H 0 0 N N N 109.845 -73.510 -79.577 4.200 3.773 0.943 H213 ROS 43 ROS H221 1H22 H 0 0 N N N 114.260 -82.754 -86.492 -3.710 3.747 -0.345 H221 ROS 44 ROS H222 2H22 H 0 0 N N N 114.593 -81.176 -85.780 -5.353 3.704 -1.030 H222 ROS 45 ROS H223 3H22 H 0 0 N N N 113.098 -82.022 -85.385 -5.126 3.865 0.728 H223 ROS 46 ROS H231 1H23 H 0 0 N N N 113.368 -82.271 -88.736 -5.843 0.185 0.253 H231 ROS 47 ROS H232 2H23 H 0 0 N N N 111.807 -81.336 -88.763 -6.593 1.656 0.917 H232 ROS 48 ROS H233 3H23 H 0 0 N N N 113.254 -80.509 -89.174 -6.604 1.366 -0.840 H233 ROS 49 # # 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 ROS C1 C2 SING Y N 1 ROS C1 C13 SING Y N 2 ROS C1 N1 DOUB N N 3 ROS C2 C3 DOUB Y N 4 ROS C2 H2 SING N N 5 ROS C3 O2 SING Y N 6 ROS C3 C11 SING Y N 7 ROS O2 C4 SING Y N 8 ROS C4 C5 SING Y N 9 ROS C4 C9 DOUB Y N 10 ROS C5 C6 DOUB Y N 11 ROS C5 H5 SING N N 12 ROS C6 C7 SING Y N 13 ROS C6 N2 SING N N 14 ROS C7 C8 DOUB Y N 15 ROS C7 H7 SING N N 16 ROS C8 C9 SING Y N 17 ROS C8 H8 SING N N 18 ROS C9 C10 SING Y N 19 ROS C10 C11 DOUB Y N 20 ROS C10 C14 SING Y N 21 ROS C11 C12 SING Y N 22 ROS C12 C13 DOUB Y N 23 ROS C12 H12 SING N N 24 ROS C13 H13 SING N N 25 ROS C14 C15 DOUB Y N 26 ROS C14 C19 SING Y N 27 ROS C15 C16 SING Y N 28 ROS C15 H15 SING N N 29 ROS C16 C17 DOUB Y N 30 ROS C16 H16 SING N N 31 ROS C17 C18 SING Y N 32 ROS C17 H17 SING N N 33 ROS C18 C19 DOUB Y N 34 ROS C18 H18 SING N N 35 ROS C19 H19 SING N N 36 ROS N1 C20 SING N N 37 ROS N1 C21 SING N N 38 ROS C20 H201 SING N N 39 ROS C20 H202 SING N N 40 ROS C20 H203 SING N N 41 ROS C21 H211 SING N N 42 ROS C21 H212 SING N N 43 ROS C21 H213 SING N N 44 ROS N2 C22 SING N N 45 ROS N2 C23 SING N N 46 ROS C22 H221 SING N N 47 ROS C22 H222 SING N N 48 ROS C22 H223 SING N N 49 ROS C23 H231 SING N N 50 ROS C23 H232 SING N N 51 ROS C23 H233 SING N N 52 # # 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 ROS SMILES ACDLabs 10.04 "O2c1cc(ccc1C(=C3C2=CC(=[N+](/C)C)\C=C3)c4ccccc4)N(C)C" ROS SMILES_CANONICAL CACTVS 3.341 "CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccccc4)=[N+](C)C)c1" ROS SMILES CACTVS 3.341 "CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccccc4)=[N+](C)C)c1" ROS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4ccccc4" ROS SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4ccccc4" ROS InChI InChI 1.03 "InChI=1S/C23H23N2O/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16/h5-15H,1-4H3/q+1" ROS InChIKey InChI 1.03 NGSXFKKYKWBNPO-UHFFFAOYSA-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 ROS "SYSTEMATIC NAME" ACDLabs 10.04 "N-[6-(dimethylamino)-9-phenyl-3H-xanthen-3-ylidene]-N-methylmethanaminium" ROS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(6-dimethylamino-9-phenyl-xanthen-3-ylidene)-dimethyl-azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ROS "Create component" 2000-05-22 RCSB ROS "Modify aromatic_flag" 2011-06-04 RCSB ROS "Modify descriptor" 2011-06-04 RCSB ROS "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ROS _pdbx_chem_comp_synonyms.name "(6-DIMETHYLAMINO-9-PHENYL-XANTHEN-3-YLIDENE)-DIMETHYL-AMMONIUM" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##