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 2011-06-04 _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 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" MGR InChI InChI 1.03 "InChI=1S/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 1.03 VFCNQNZNPKRXIT-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MGR "Create component" 2001-09-12 RCSB MGR "Modify descriptor" 2011-06-04 RCSB #