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                    2008-10-14 
_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 N 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 N 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 InChI            InChI                1.02b InChI=1/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                1.02b NGSXFKKYKWBNPO-UHFFFAOYAN                                                                                            
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                                                                    
# 
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             
# 
