data_EKJ # _chem_comp.id EKJ _chem_comp.name "4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H25 N3 O2 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 407.529 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EKJ _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 6C65 _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 EKJ C10 C1 C 0 1 Y N N 8.426 33.791 -20.656 -0.304 0.887 -0.681 C10 EKJ 1 EKJ C11 C2 C 0 1 N N N 7.833 33.171 -21.944 -0.514 -0.498 -1.237 C11 EKJ 2 EKJ C12 C3 C 0 1 Y N N 7.137 33.879 -22.913 -1.482 -1.250 -0.360 C12 EKJ 3 EKJ C01 C4 C 0 1 N N N 8.687 26.090 -19.912 6.125 -4.211 0.105 C01 EKJ 4 EKJ C03 C5 C 0 1 N N N 9.848 27.078 -18.076 5.898 -1.854 -0.267 C03 EKJ 5 EKJ C04 C6 C 0 1 N N N 10.146 28.494 -17.534 4.927 -0.797 -0.799 C04 EKJ 6 EKJ C06 C7 C 0 1 N N N 9.323 30.742 -18.533 2.749 0.122 -0.211 C06 EKJ 7 EKJ C08 C8 C 0 1 N N N 9.091 31.643 -19.792 1.533 0.179 0.677 C08 EKJ 8 EKJ C13 C9 C 0 1 Y N N 6.978 35.280 -22.947 -1.034 -2.076 0.631 C13 EKJ 9 EKJ C14 C10 C 0 1 Y N N 6.262 35.916 -23.964 -1.947 -2.762 1.430 C14 EKJ 10 EKJ C16 C11 C 0 1 N N N 4.966 35.840 -25.994 -4.153 -3.386 2.130 C16 EKJ 11 EKJ C17 C12 C 0 1 Y N N 5.839 33.806 -24.977 -3.745 -1.843 0.312 C17 EKJ 12 EKJ C18 C13 C 0 1 Y N N 5.227 33.063 -26.046 -5.133 -1.711 0.138 C18 EKJ 13 EKJ C19 C14 C 0 1 Y N N 5.344 31.659 -26.072 -5.617 -0.893 -0.836 C19 EKJ 14 EKJ C20 C15 C 0 1 Y N N 6.058 30.955 -25.062 -4.757 -0.180 -1.669 C20 EKJ 15 EKJ C21 C16 C 0 1 Y N N 6.659 31.674 -24.006 -3.406 -0.282 -1.531 C21 EKJ 16 EKJ C22 C17 C 0 1 Y N N 6.539 33.134 -23.977 -2.872 -1.117 -0.536 C22 EKJ 17 EKJ C24 C18 C 0 1 Y N N 9.256 35.272 -18.733 -0.299 3.269 -0.029 C24 EKJ 18 EKJ C25 C19 C 0 1 Y N N 9.639 36.189 -17.765 -0.383 4.627 0.270 C25 EKJ 19 EKJ C26 C20 C 0 1 Y N N 10.275 35.725 -16.619 0.497 5.188 1.168 C26 EKJ 20 EKJ C27 C21 C 0 1 Y N N 10.492 34.352 -16.485 1.466 4.403 1.776 C27 EKJ 21 EKJ C28 C22 C 0 1 Y N N 10.102 33.458 -17.457 1.563 3.073 1.495 C28 EKJ 22 EKJ C29 C23 C 0 1 Y N N 9.450 33.913 -18.620 0.676 2.471 0.580 C29 EKJ 23 EKJ N05 N1 N 0 1 N N N 9.910 29.392 -18.692 3.745 -0.742 0.065 N05 EKJ 24 EKJ N09 N2 N 1 1 Y N N 8.993 33.132 -19.657 0.603 1.191 0.169 N09 EKJ 25 EKJ N15 N3 N 1 1 Y N N 5.703 35.188 -24.958 -3.241 -2.640 1.260 N15 EKJ 26 EKJ O02 O1 O 0 1 N N N 9.120 27.274 -19.275 5.297 -3.146 -0.367 O02 EKJ 27 EKJ O07 O2 O 0 1 N N N 9.026 31.071 -17.436 2.831 0.855 -1.174 O07 EKJ 28 EKJ S23 S1 S 0 1 Y N N 8.489 35.489 -20.257 -1.241 2.246 -1.110 S23 EKJ 29 EKJ H111 H1 H 0 0 N N N 8.684 32.712 -22.469 -0.919 -0.426 -2.247 H111 EKJ 30 EKJ H1 H2 H 0 1 N N N 7.144 32.384 -21.602 0.438 -1.027 -1.265 H1 EKJ 31 EKJ H011 H3 H 0 0 N N N 8.135 26.347 -20.828 5.597 -5.158 -0.005 H011 EKJ 32 EKJ H012 H4 H 0 0 N N N 9.560 25.473 -20.171 7.047 -4.239 -0.476 H012 EKJ 33 EKJ H013 H5 H 0 0 N N N 8.029 25.528 -19.233 6.363 -4.047 1.156 H013 EKJ 34 EKJ H031 H6 H 0 0 N N N 10.785 26.540 -18.280 6.815 -1.834 -0.856 H031 EKJ 35 EKJ H032 H7 H 0 0 N N N 9.248 26.508 -17.351 6.131 -1.641 0.776 H032 EKJ 36 EKJ H042 H8 H 0 0 N N N 9.468 28.743 -16.704 5.418 0.176 -0.805 H042 EKJ 37 EKJ H041 H9 H 0 0 N N N 11.189 28.568 -17.191 4.625 -1.059 -1.812 H041 EKJ 38 EKJ H081 H10 H 0 0 N N N 9.926 31.444 -20.480 1.042 -0.794 0.684 H081 EKJ 39 EKJ H082 H11 H 0 0 N N N 8.150 31.306 -20.251 1.835 0.440 1.691 H082 EKJ 40 EKJ H131 H12 H 0 0 N N N 7.422 35.878 -22.165 0.026 -2.198 0.796 H131 EKJ 41 EKJ H141 H13 H 0 0 N N N 6.154 36.991 -23.957 -1.579 -3.412 2.210 H141 EKJ 42 EKJ H163 H14 H 0 0 N N N 4.591 35.090 -26.706 -4.392 -2.785 3.007 H163 EKJ 43 EKJ H161 H15 H 0 0 N N N 4.117 36.384 -25.554 -5.069 -3.615 1.585 H161 EKJ 44 EKJ H162 H16 H 0 0 N N N 5.622 36.549 -26.520 -3.677 -4.315 2.445 H162 EKJ 45 EKJ H181 H17 H 0 0 N N N 4.682 33.578 -26.823 -5.814 -2.257 0.774 H181 EKJ 46 EKJ H191 H18 H 0 0 N N N 4.882 31.105 -26.876 -6.685 -0.795 -0.966 H191 EKJ 47 EKJ H201 H19 H 0 0 N N N 6.139 29.879 -25.103 -5.167 0.462 -2.434 H201 EKJ 48 EKJ H211 H20 H 0 0 N N N 7.200 31.154 -23.229 -2.750 0.275 -2.182 H211 EKJ 49 EKJ H251 H21 H 0 0 N N N 9.447 37.243 -17.899 -1.137 5.239 -0.202 H251 EKJ 50 EKJ H261 H22 H 0 0 N N N 10.594 36.412 -15.849 0.432 6.241 1.401 H261 EKJ 51 EKJ H271 H23 H 0 0 N N N 10.979 33.981 -15.595 2.152 4.851 2.479 H271 EKJ 52 EKJ H281 H24 H 0 0 N N N 10.297 32.404 -17.327 2.323 2.477 1.977 H281 EKJ 53 EKJ H051 H25 H 0 0 N N N 10.155 29.075 -19.608 3.679 -1.328 0.835 H051 EKJ 54 # 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 EKJ C10 C11 SING N N 1 EKJ C10 N09 DOUB Y N 2 EKJ C10 S23 SING Y N 3 EKJ C11 C12 SING N N 4 EKJ C12 C13 DOUB Y N 5 EKJ C12 C22 SING Y N 6 EKJ C01 O02 SING N N 7 EKJ C03 C04 SING N N 8 EKJ C03 O02 SING N N 9 EKJ C04 N05 SING N N 10 EKJ C06 C08 SING N N 11 EKJ C06 N05 SING N N 12 EKJ C06 O07 DOUB N N 13 EKJ C08 N09 SING N N 14 EKJ C13 C14 SING Y N 15 EKJ C14 N15 DOUB Y N 16 EKJ C16 N15 SING N N 17 EKJ C17 C18 DOUB Y N 18 EKJ C17 C22 SING Y N 19 EKJ C17 N15 SING Y N 20 EKJ C18 C19 SING Y N 21 EKJ C19 C20 DOUB Y N 22 EKJ C20 C21 SING Y N 23 EKJ C21 C22 DOUB Y N 24 EKJ C24 C25 DOUB Y N 25 EKJ C24 C29 SING Y N 26 EKJ C24 S23 SING Y N 27 EKJ C25 C26 SING Y N 28 EKJ C26 C27 DOUB Y N 29 EKJ C27 C28 SING Y N 30 EKJ C28 C29 DOUB Y N 31 EKJ C29 N09 SING Y N 32 EKJ C11 H111 SING N N 33 EKJ C11 H1 SING N N 34 EKJ C01 H011 SING N N 35 EKJ C01 H012 SING N N 36 EKJ C01 H013 SING N N 37 EKJ C03 H031 SING N N 38 EKJ C03 H032 SING N N 39 EKJ C04 H042 SING N N 40 EKJ C04 H041 SING N N 41 EKJ C08 H081 SING N N 42 EKJ C08 H082 SING N N 43 EKJ C13 H131 SING N N 44 EKJ C14 H141 SING N N 45 EKJ C16 H163 SING N N 46 EKJ C16 H161 SING N N 47 EKJ C16 H162 SING N N 48 EKJ C18 H181 SING N N 49 EKJ C19 H191 SING N N 50 EKJ C20 H201 SING N N 51 EKJ C21 H211 SING N N 52 EKJ C25 H251 SING N N 53 EKJ C26 H261 SING N N 54 EKJ C27 H271 SING N N 55 EKJ C28 H281 SING N N 56 EKJ N05 H051 SING N N 57 # 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 EKJ SMILES ACDLabs 12.01 "c4(Cc1cc[n+](C)c2ccccc12)[n+](CC(NCCOC)=O)c3c(cccc3)s4" EKJ InChI InChI 1.03 "InChI=1S/C23H24N3O2S/c1-25-13-11-17(18-7-3-4-8-19(18)25)15-23-26(16-22(27)24-12-14-28-2)20-9-5-6-10-21(20)29-23/h3-11,13H,12,14-16H2,1-2H3/q+1/p+1" EKJ InChIKey InChI 1.03 WEFGJTSJMBBARG-UHFFFAOYSA-O EKJ SMILES_CANONICAL CACTVS 3.385 "COCCNC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4ccccc14" EKJ SMILES CACTVS 3.385 "COCCNC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4ccccc14" EKJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[n+]1ccc(c2c1cccc2)Cc3[n+](c4ccccc4s3)CC(=O)NCCOC" EKJ SMILES "OpenEye OEToolkits" 2.0.6 "C[n+]1ccc(c2c1cccc2)Cc3[n+](c4ccccc4s3)CC(=O)NCCOC" # 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 EKJ "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium" EKJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(2-methoxyethyl)-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EKJ "Create component" 2018-01-18 RCSB EKJ "Initial release" 2018-08-08 RCSB #