data_MGR
# 
_chem_comp.id                                    MGR 
_chem_comp.name                                  "MALACHITE GREEN" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H25 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2001-09-12 
_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                        329.458 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MGR 
_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        1JUP 
_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 
MGR C1   C1   C 0 1 N N N 103.337 46.651 90.706 -0.023 0.781  0.021  C1   MGR 1  
MGR C2   C2   C 0 1 Y N N 102.838 48.123 90.426 -0.065 2.252  0.060  C2   MGR 2  
MGR C3   C3   C 0 1 Y N N 102.431 48.577 89.090 -0.616 2.911  1.165  C3   MGR 3  
MGR C4   C4   C 0 1 Y N N 101.983 49.918 88.859 -0.652 4.288  1.194  C4   MGR 4  
MGR C5   C5   C 0 1 Y N N 101.910 50.902 89.925 -0.144 5.020  0.134  C5   MGR 5  
MGR C6   C6   C 0 1 Y N N 102.298 50.508 91.264 0.403  4.376  -0.963 C6   MGR 6  
MGR C7   C7   C 0 1 Y N N 102.746 49.169 91.512 0.452  2.999  -1.005 C7   MGR 7  
MGR C8   C8   C 0 1 Y N N 104.534 46.396 91.606 1.225  0.107  0.026  C8   MGR 8  
MGR C9   C9   C 0 1 Y N N 105.533 47.512 91.882 2.110  0.255  -1.058 C9   MGR 9  
MGR C10  C10  C 0 1 Y N N 106.635 47.392 92.731 3.307  -0.392 -1.051 C10  MGR 10 
MGR C11  C11  C 0 1 Y N N 106.895 46.109 93.406 3.659  -1.207 0.036  C11  MGR 11 
MGR C12  C12  C 0 1 Y N N 105.931 44.949 93.156 2.775  -1.360 1.116  C12  MGR 12 
MGR C13  C13  C 0 1 Y N N 104.814 45.106 92.277 1.580  -0.710 1.115  C13  MGR 13 
MGR C14  C14  C 0 1 N N N 102.554 45.515 90.123 -1.230 0.038  -0.022 C14  MGR 14 
MGR C15  C15  C 0 1 N N N 103.185 44.376 89.436 -2.468 0.706  -0.027 C15  MGR 15 
MGR C16  C16  C 0 1 N N N 102.431 43.328 88.880 -3.625 -0.009 -0.068 C16  MGR 16 
MGR C17  C17  C 0 1 N N N 101.030 43.328 88.968 -3.584 -1.411 -0.106 C17  MGR 17 
MGR C18  C18  C 0 1 N N N 100.388 44.425 89.640 -2.350 -2.079 -0.101 C18  MGR 18 
MGR C19  C19  C 0 1 N N N 101.112 45.476 90.198 -1.190 -1.368 -0.065 C19  MGR 19 
MGR C22  C22  C 0 1 N N N 108.197 44.663 95.008 5.776  -1.699 -1.088 C22  MGR 20 
MGR C23  C23  C 0 1 N N N 108.939 47.117 94.563 5.224  -2.704 1.175  C23  MGR 21 
MGR C24  C24  C 0 1 N N N 100.008 42.216 87.002 -6.029 -1.437 -0.019 C24  MGR 22 
MGR C25  C25  C 0 1 N N N 99.555  41.350 89.288 -4.700 -3.578 -0.318 C25  MGR 23 
MGR N2   N2   N 0 1 N N N 107.969 45.996 94.277 4.855  -1.853 0.041  N2   MGR 24 
MGR N3   N3   N 1 1 N N N 100.259 42.340 88.439 -4.741 -2.124 -0.146 N3   MGR 25 
MGR H31  1H3  H 0 1 N N N 102.462 47.886 88.230 -1.013 2.341  1.993  H31  MGR 26 
MGR H41  1H4  H 0 1 N N N 101.686 50.200 87.834 -1.078 4.798  2.046  H41  MGR 27 
MGR H51  1H5  H 0 1 N N N 101.566 51.930 89.721 -0.175 6.099  0.163  H51  MGR 28 
MGR H61  1H6  H 0 1 N N N 102.252 51.229 92.097 0.796  4.954  -1.786 H61  MGR 29 
MGR H71  1H7  H 0 1 N N N 103.024 48.940 92.554 0.879  2.498  -1.861 H71  MGR 30 
MGR H91  1H9  H 0 1 N N N 105.449 48.509 91.419 1.840  0.882  -1.895 H91  MGR 31 
MGR H101 1H10 H 0 0 N N N 107.277 48.278 92.863 3.986  -0.279 -1.882 H101 MGR 32 
MGR H121 1H12 H 0 0 N N N 106.046 43.959 93.628 3.048  -1.987 1.951  H121 MGR 33 
MGR H131 1H13 H 0 0 N N N 104.165 44.228 92.115 0.902  -0.825 1.948  H131 MGR 34 
MGR H151 1H15 H 0 0 N N N 104.280 44.304 89.332 -2.501 1.785  0.003  H151 MGR 35 
MGR H161 1H16 H 0 0 N N N 102.944 42.496 88.368 -4.576 0.503  -0.072 H161 MGR 36 
MGR H181 1H18 H 0 0 N N N 99.289  44.462 89.731 -2.320 -3.158 -0.130 H181 MGR 37 
MGR H191 1H19 H 0 0 N N N 100.543 46.277 90.699 -0.241 -1.882 -0.062 H191 MGR 38 
MGR H221 1H22 H 0 0 N N N 109.060 44.572 95.708 6.675  -2.287 -0.907 H221 MGR 39 
MGR H222 2H22 H 0 0 N N N 107.263 44.386 95.551 5.292  -2.046 -2.001 H222 MGR 40 
MGR H223 3H22 H 0 0 N N N 108.259 43.845 94.252 6.044  -0.648 -1.197 H223 MGR 41 
MGR H231 1H23 H 0 0 N N N 109.802 47.026 95.263 6.210  -3.134 1.002  H231 MGR 42 
MGR H232 2H23 H 0 0 N N N 109.345 47.458 93.582 5.244  -2.105 2.087  H232 MGR 43 
MGR H233 3H23 H 0 0 N N N 108.337 47.995 94.894 4.492  -3.504 1.282  H233 MGR 44 
MGR H241 1H24 H 0 0 N N N 99.376  41.406 86.568 -5.865 -0.360 0.008  H241 MGR 45 
MGR H242 2H24 H 0 0 N N N 99.594  43.189 86.648 -6.660 -1.687 -0.872 H242 MGR 46 
MGR H243 3H24 H 0 0 N N N 100.998 42.178 86.490 -6.520 -1.753 0.901  H243 MGR 47 
MGR H251 1H25 H 0 0 N N N 98.923  40.540 88.854 -4.145 -4.025 0.506  H251 MGR 48 
MGR H252 2H25 H 0 0 N N N 100.313 40.870 89.949 -5.717 -3.971 -0.326 H252 MGR 49 
MGR H253 3H25 H 0 0 N N N 98.929  41.913 90.018 -4.210 -3.819 -1.261 H253 MGR 50 
# 
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 
MGR C1  C2   SING N N 1  
MGR C1  C8   SING N N 2  
MGR C1  C14  DOUB N N 3  
MGR C2  C3   DOUB Y N 4  
MGR C2  C7   SING Y N 5  
MGR C3  C4   SING Y N 6  
MGR C3  H31  SING N N 7  
MGR C4  C5   DOUB Y N 8  
MGR C4  H41  SING N N 9  
MGR C5  C6   SING Y N 10 
MGR C5  H51  SING N N 11 
MGR C6  C7   DOUB Y N 12 
MGR C6  H61  SING N N 13 
MGR C7  H71  SING N N 14 
MGR C8  C9   DOUB Y N 15 
MGR C8  C13  SING Y N 16 
MGR C9  C10  SING Y N 17 
MGR C9  H91  SING N N 18 
MGR C10 C11  DOUB Y N 19 
MGR C10 H101 SING N N 20 
MGR C11 C12  SING Y N 21 
MGR C11 N2   SING N N 22 
MGR C12 C13  DOUB Y N 23 
MGR C12 H121 SING N N 24 
MGR C13 H131 SING N N 25 
MGR C14 C15  SING N N 26 
MGR C14 C19  SING N N 27 
MGR C15 C16  DOUB N N 28 
MGR C15 H151 SING N N 29 
MGR C16 C17  SING N N 30 
MGR C16 H161 SING N N 31 
MGR C17 C18  SING N N 32 
MGR C17 N3   DOUB N N 33 
MGR C18 C19  DOUB N N 34 
MGR C18 H181 SING N N 35 
MGR C19 H191 SING N N 36 
MGR C22 N2   SING N N 37 
MGR C22 H221 SING N N 38 
MGR C22 H222 SING N N 39 
MGR C22 H223 SING N N 40 
MGR C23 N2   SING N N 41 
MGR C23 H231 SING N N 42 
MGR C23 H232 SING N N 43 
MGR C23 H233 SING N N 44 
MGR C24 N3   SING N N 45 
MGR C24 H241 SING N N 46 
MGR C24 H242 SING N N 47 
MGR C24 H243 SING N N 48 
MGR C25 N3   SING N N 49 
MGR C25 H251 SING N N 50 
MGR C25 H252 SING N N 51 
MGR C25 H253 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 
MGR SMILES           ACDLabs              10.04 C(=C1\C=C/C(=[N+](/C)C)C=C1)(\c2ccccc2)c3ccc(N(C)C)cc3                                                        
MGR InChI            InChI                1.02b InChI=1/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 
MGR InChIKey         InChI                1.02b VFCNQNZNPKRXIT-UHFFFAOYAN                                                                                     
MGR SMILES_CANONICAL CACTVS               3.341 CN(C)c1ccc(cc1)C(c2ccccc2)=C3C=CC(C=C3)=[N+](C)C                                                              
MGR SMILES           CACTVS               3.341 CN(C)c1ccc(cc1)C(c2ccccc2)=C3C=CC(C=C3)=[N+](C)C                                                              
MGR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3                                                              
MGR SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3                                                              
# 
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 
MGR "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-{[4-(dimethylamino)phenyl](phenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium 
MGR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [4-[(4-dimethylaminophenyl)-phenyl-methylidene]-1-cyclohexa-2,5-dienylidene]-dimethyl-azanium          
# 
