data_EKM # _chem_comp.id EKM _chem_comp.name "1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]quinolin-1-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2018-01-18 _chem_comp.pdbx_modified_date 2018-08-03 _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 332.462 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EKM _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 6C64 _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 EKM C01 C1 C 0 1 N N N 33.721 17.966 2.439 5.528 2.502 0.977 C01 EKM 1 EKM C03 C2 C 0 1 Y N N 32.706 20.009 1.649 3.277 2.251 0.199 C03 EKM 2 EKM C04 C3 C 0 1 Y N N 32.075 20.789 0.654 2.188 1.526 -0.268 C04 EKM 3 EKM C05 C4 C 0 1 Y N N 31.829 20.250 -0.614 2.300 0.148 -0.433 C05 EKM 4 EKM C06 C5 C 0 1 N N N 31.220 21.098 -1.504 1.166 -0.654 -0.927 C06 EKM 5 EKM C07 C6 C 0 1 N N N 30.440 20.770 -2.826 0.014 -0.064 -1.223 C07 EKM 6 EKM C08 C7 C 0 1 N N N 29.709 21.672 -3.561 -1.145 -0.884 -1.728 C08 EKM 7 EKM C09 C8 C 0 1 Y N N 29.498 23.166 -3.177 -2.350 -0.643 -0.854 C09 EKM 8 EKM C11 C9 C 0 1 Y N N 29.255 25.519 -2.082 -4.169 -0.589 0.815 C11 EKM 9 EKM C12 C10 C 0 1 Y N N 29.157 26.755 -1.406 -5.146 -0.644 1.807 C12 EKM 10 EKM C13 C11 C 0 1 Y N N 28.717 27.898 -2.105 -6.192 0.251 1.792 C13 EKM 11 EKM C14 C12 C 0 1 Y N N 28.395 27.775 -3.462 -6.275 1.207 0.789 C14 EKM 12 EKM C15 C13 C 0 1 Y N N 28.485 26.557 -4.135 -5.329 1.276 -0.188 C15 EKM 13 EKM C16 C14 C 0 1 Y N N 28.930 25.402 -3.417 -4.249 0.370 -0.201 C16 EKM 14 EKM C18 C15 C 0 1 N N N 28.732 23.912 -5.401 -3.105 1.175 -2.211 C18 EKM 15 EKM C19 C16 C 0 1 Y N N 32.251 18.877 -0.879 3.542 -0.458 -0.109 C19 EKM 16 EKM C20 C17 C 0 1 Y N N 32.055 18.235 -2.148 3.737 -1.838 -0.247 C20 EKM 17 EKM C21 C18 C 0 1 Y N N 32.478 16.905 -2.358 4.945 -2.383 0.073 C21 EKM 18 EKM C22 C19 C 0 1 Y N N 33.100 16.200 -1.309 5.988 -1.584 0.537 C22 EKM 19 EKM C23 C20 C 0 1 Y N N 33.298 16.807 -0.066 5.831 -0.240 0.682 C23 EKM 20 EKM C24 C21 C 0 1 Y N N 32.864 18.171 0.137 4.599 0.358 0.361 C24 EKM 21 EKM N02 N1 N 1 1 Y N N 33.074 18.751 1.378 4.420 1.676 0.489 N02 EKM 22 EKM N17 N2 N 1 1 Y N N 29.057 24.153 -3.971 -3.221 0.269 -1.066 N17 EKM 23 EKM S10 S1 S 0 1 Y N N 29.744 23.897 -1.610 -2.725 -1.558 0.537 S10 EKM 24 EKM H1 H1 H 0 1 N N N 33.807 18.578 3.349 6.126 2.844 0.132 H1 EKM 25 EKM H2 H2 H 0 1 N N N 33.117 17.072 2.654 5.131 3.363 1.513 H2 EKM 26 EKM H3 H3 H 0 1 N N N 34.724 17.659 2.108 6.152 1.912 1.648 H3 EKM 27 EKM H4 H4 H 0 1 N N N 32.891 20.428 2.627 3.181 3.319 0.323 H4 EKM 28 EKM H5 H5 H 0 1 N N N 31.781 21.805 0.873 1.261 2.027 -0.502 H5 EKM 29 EKM H6 H6 H 0 1 N N N 31.287 22.148 -1.258 1.272 -1.722 -1.047 H6 EKM 30 EKM H7 H7 H 0 1 N N N 30.481 19.753 -3.187 -0.093 1.004 -1.102 H7 EKM 31 EKM H8 H8 H 0 1 N N N 28.699 21.242 -3.635 -1.376 -0.594 -2.753 H8 EKM 32 EKM H9 H9 H 0 1 N N N 30.176 21.687 -4.557 -0.882 -1.941 -1.700 H9 EKM 33 EKM H10 H10 H 0 1 N N N 29.417 26.824 -0.360 -5.082 -1.388 2.587 H10 EKM 34 EKM H11 H11 H 0 1 N N N 28.630 28.850 -1.603 -6.950 0.208 2.560 H11 EKM 35 EKM H12 H12 H 0 1 N N N 28.067 28.650 -4.004 -7.099 1.905 0.784 H12 EKM 36 EKM H13 H13 H 0 1 N N N 28.223 26.487 -5.180 -5.409 2.026 -0.960 H13 EKM 37 EKM H14 H14 H 0 1 N N N 28.900 22.852 -5.642 -2.530 2.054 -1.922 H14 EKM 38 EKM H15 H15 H 0 1 N N N 27.678 24.167 -5.585 -2.600 0.663 -3.030 H15 EKM 39 EKM H16 H16 H 0 1 N N N 29.377 24.539 -6.034 -4.100 1.482 -2.534 H16 EKM 40 EKM H17 H17 H 0 1 N N N 31.578 18.776 -2.952 2.935 -2.467 -0.604 H17 EKM 41 EKM H18 H18 H 0 1 N N N 32.326 16.431 -3.316 5.095 -3.447 -0.033 H18 EKM 42 EKM H19 H19 H 0 1 N N N 33.426 15.183 -1.467 6.935 -2.039 0.785 H19 EKM 43 EKM H20 H20 H 0 1 N N N 33.772 16.261 0.737 6.649 0.365 1.043 H20 EKM 44 # 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 EKM C18 N17 SING N N 1 EKM C15 C14 DOUB Y N 2 EKM C15 C16 SING Y N 3 EKM N17 C16 SING Y N 4 EKM N17 C09 DOUB Y N 5 EKM C08 C09 SING N N 6 EKM C08 C07 SING N N 7 EKM C14 C13 SING Y N 8 EKM C16 C11 DOUB Y N 9 EKM C09 S10 SING Y N 10 EKM C07 C06 DOUB N E 11 EKM C21 C20 DOUB Y N 12 EKM C21 C22 SING Y N 13 EKM C20 C19 SING Y N 14 EKM C13 C12 DOUB Y N 15 EKM C11 S10 SING Y N 16 EKM C11 C12 SING Y N 17 EKM C06 C05 SING N N 18 EKM C22 C23 DOUB Y N 19 EKM C19 C05 DOUB Y N 20 EKM C19 C24 SING Y N 21 EKM C05 C04 SING Y N 22 EKM C23 C24 SING Y N 23 EKM C24 N02 DOUB Y N 24 EKM C04 C03 DOUB Y N 25 EKM N02 C03 SING Y N 26 EKM N02 C01 SING N N 27 EKM C01 H1 SING N N 28 EKM C01 H2 SING N N 29 EKM C01 H3 SING N N 30 EKM C03 H4 SING N N 31 EKM C04 H5 SING N N 32 EKM C06 H6 SING N N 33 EKM C07 H7 SING N N 34 EKM C08 H8 SING N N 35 EKM C08 H9 SING N N 36 EKM C12 H10 SING N N 37 EKM C13 H11 SING N N 38 EKM C14 H12 SING N N 39 EKM C15 H13 SING N N 40 EKM C18 H14 SING N N 41 EKM C18 H15 SING N N 42 EKM C18 H16 SING N N 43 EKM C20 H17 SING N N 44 EKM C21 H18 SING N N 45 EKM C22 H19 SING N N 46 EKM C23 H20 SING N N 47 # 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 EKM SMILES ACDLabs 12.01 "C[n+]4ccc([C@H]=[C@H]Cc2sc1ccccc1[n+]2C)c3c4cccc3" EKM InChI InChI 1.03 "InChI=1S/C21H20N2S/c1-22-15-14-16(17-9-3-4-10-18(17)22)8-7-13-21-23(2)19-11-5-6-12-20(19)24-21/h3-12,14-15H,13H2,1-2H3/q+2/b8-7+" EKM InChIKey InChI 1.03 BUHZEFGMJCIGHQ-BQYQJAHWSA-N EKM SMILES_CANONICAL CACTVS 3.385 "C[n+]1ccc(/C=C/Cc2sc3ccccc3[n+]2C)c4ccccc14" EKM SMILES CACTVS 3.385 "C[n+]1ccc(C=CCc2sc3ccccc3[n+]2C)c4ccccc14" EKM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[n+]1ccc(c2c1cccc2)/C=C/Cc3[n+](c4ccccc4s3)C" EKM SMILES "OpenEye OEToolkits" 2.0.6 "C[n+]1ccc(c2c1cccc2)C=CCc3[n+](c4ccccc4s3)C" # 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 EKM "SYSTEMATIC NAME" ACDLabs 12.01 "1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]quinolin-1-ium" EKM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-methyl-2-[(~{E})-3-(1-methylquinolin-1-ium-4-yl)prop-2-enyl]-1,3-benzothiazol-3-ium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EKM "Create component" 2018-01-18 RCSB EKM "Initial release" 2018-08-08 RCSB #