data_HZG # _chem_comp.id HZG _chem_comp.name "1-methyl-4-{[3-(2-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2018-07-31 _chem_comp.pdbx_modified_date 2019-04-12 _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 348.461 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HZG _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 6E8T _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 HZG C10 C1 C 0 1 Y N N -11.566 38.161 76.548 -2.700 -1.960 0.168 C10 HZG 1 HZG C12 C2 C 0 1 N N N -13.481 36.721 76.649 -4.577 -1.427 1.561 C12 HZG 2 HZG C01 C3 C 0 1 N N N -7.425 39.543 72.080 0.734 -4.080 -0.157 C01 HZG 3 HZG C02 C4 C 0 1 N N N -6.405 40.305 72.962 0.975 -2.598 -0.034 C02 HZG 4 HZG C04 C5 C 0 1 N N N -6.105 39.790 74.389 1.736 -1.866 -1.109 C04 HZG 5 HZG C06 C6 C 0 1 Y N N -6.923 37.491 74.563 0.942 0.389 -1.130 C06 HZG 6 HZG C07 C7 C 0 1 N N N -8.275 37.976 75.120 -0.273 0.025 -1.944 C07 HZG 7 HZG C08 C8 C 0 1 Y N N -9.497 37.515 75.415 -1.406 -0.341 -1.020 C08 HZG 8 HZG C09 C9 C 0 1 Y N N -10.258 38.417 76.134 -1.648 -1.644 -0.689 C09 HZG 9 HZG C13 C10 C 0 1 Y N N -11.411 36.052 75.493 -3.299 0.258 0.386 C13 HZG 10 HZG C14 C11 C 0 1 Y N N -12.080 34.827 75.190 -4.141 1.246 0.928 C14 HZG 11 HZG C15 C12 C 0 1 Y N N -11.406 33.865 74.468 -3.931 2.555 0.621 C15 HZG 12 HZG C16 C13 C 0 1 Y N N -10.092 34.111 74.057 -2.892 2.937 -0.226 C16 HZG 13 HZG C17 C14 C 0 1 Y N N -9.434 35.300 74.348 -2.056 2.009 -0.769 C17 HZG 14 HZG C18 C15 C 0 1 Y N N -10.114 36.288 75.082 -2.244 0.649 -0.474 C18 HZG 15 HZG C20 C16 C 0 1 Y N N -4.736 36.460 73.649 2.771 1.397 0.187 C20 HZG 16 HZG C21 C17 C 0 1 Y N N -3.585 35.849 73.152 3.750 2.063 0.920 C21 HZG 17 HZG C22 C18 C 0 1 Y N N -2.476 36.624 72.787 4.821 1.364 1.431 C22 HZG 18 HZG C23 C19 C 0 1 Y N N -2.531 38.007 72.915 4.925 -0.003 1.216 C23 HZG 19 HZG C24 C20 C 0 1 Y N N -3.673 38.609 73.399 3.977 -0.670 0.502 C24 HZG 20 HZG C25 C21 C 0 1 Y N N -4.794 37.819 73.774 2.870 0.019 -0.033 C25 HZG 21 HZG N05 N1 N 1 1 Y N N -5.946 38.340 74.265 1.835 -0.447 -0.758 N05 HZG 22 HZG N11 N2 N 1 1 Y N N -12.117 36.991 76.224 -3.482 -1.035 0.670 N11 HZG 23 HZG O03 O1 O 0 1 N N N -5.844 41.256 72.511 0.558 -1.996 0.927 O03 HZG 24 HZG S19 S1 S 0 1 Y N N -6.295 35.914 74.191 1.301 1.969 -0.596 S19 HZG 25 HZG H1 H1 H 0 1 N N N -12.119 38.893 77.117 -2.879 -2.994 0.421 H1 HZG 26 HZG H2 H2 H 0 1 N N N -13.867 37.583 77.214 -5.475 -1.613 0.972 H2 HZG 27 HZG H3 H3 H 0 1 N N N -14.113 36.549 75.765 -4.300 -2.334 2.099 H3 HZG 28 HZG H4 H4 H 0 1 N N N -13.495 35.827 77.290 -4.770 -0.626 2.274 H4 HZG 29 HZG H5 H5 H 0 1 N N N -7.489 40.025 71.093 1.180 -4.445 -1.082 H5 HZG 30 HZG H6 H6 H 0 1 N N N -7.097 38.500 71.958 1.186 -4.594 0.691 H6 HZG 31 HZG H7 H7 H 0 1 N N N -8.413 39.563 72.562 -0.339 -4.274 -0.170 H7 HZG 32 HZG H8 H8 H 0 1 N N N -5.180 40.245 74.774 2.737 -2.289 -1.198 H8 HZG 33 HZG H9 H9 H 0 1 N N N -6.940 40.027 75.065 1.212 -1.969 -2.060 H9 HZG 34 HZG H10 H10 H 0 1 N N N -7.968 38.403 76.086 -0.567 0.876 -2.559 H10 HZG 35 HZG H11 H11 H 0 1 N N N -8.516 38.789 74.420 -0.040 -0.823 -2.587 H11 HZG 36 HZG H12 H12 H 0 1 N N N -9.818 39.370 76.389 -1.023 -2.429 -1.090 H12 HZG 37 HZG H13 H13 H 0 1 N N N -13.094 34.658 75.520 -4.951 0.967 1.585 H13 HZG 38 HZG H14 H14 H 0 1 N N N -11.888 32.930 74.222 -4.580 3.309 1.039 H14 HZG 39 HZG H15 H15 H 0 1 N N N -9.571 33.351 73.494 -2.747 3.983 -0.454 H15 HZG 40 HZG H16 H16 H 0 1 N N N -8.419 35.462 74.016 -1.255 2.318 -1.424 H16 HZG 41 HZG H17 H17 H 0 1 N N N -3.548 34.775 73.048 3.671 3.127 1.087 H17 HZG 42 HZG H18 H18 H 0 1 N N N -1.583 36.149 72.408 5.581 1.880 1.999 H18 HZG 43 HZG H19 H19 H 0 1 N N N -1.680 38.610 72.635 5.768 -0.544 1.620 H19 HZG 44 HZG H20 H20 H 0 1 N N N -3.716 39.684 73.494 4.074 -1.734 0.344 H20 HZG 45 # # 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 HZG C01 C02 SING N N 1 HZG O03 C02 DOUB N N 2 HZG C22 C23 DOUB Y N 3 HZG C22 C21 SING Y N 4 HZG C23 C24 SING Y N 5 HZG C02 C04 SING N N 6 HZG C21 C20 DOUB Y N 7 HZG C24 C25 DOUB Y N 8 HZG C20 C25 SING Y N 9 HZG C20 S19 SING Y N 10 HZG C25 N05 SING Y N 11 HZG C16 C17 DOUB Y N 12 HZG C16 C15 SING Y N 13 HZG S19 C06 SING Y N 14 HZG N05 C04 SING N N 15 HZG N05 C06 DOUB Y N 16 HZG C17 C18 SING Y N 17 HZG C15 C14 DOUB Y N 18 HZG C06 C07 SING N N 19 HZG C18 C08 DOUB Y N 20 HZG C18 C13 SING Y N 21 HZG C07 C08 SING N N 22 HZG C14 C13 SING Y N 23 HZG C08 C09 SING Y N 24 HZG C13 N11 DOUB Y N 25 HZG C09 C10 DOUB Y N 26 HZG N11 C10 SING Y N 27 HZG N11 C12 SING N N 28 HZG C10 H1 SING N N 29 HZG C12 H2 SING N N 30 HZG C12 H3 SING N N 31 HZG C12 H4 SING N N 32 HZG C01 H5 SING N N 33 HZG C01 H6 SING N N 34 HZG C01 H7 SING N N 35 HZG C04 H8 SING N N 36 HZG C04 H9 SING N N 37 HZG C07 H10 SING N N 38 HZG C07 H11 SING N N 39 HZG C09 H12 SING N N 40 HZG C14 H13 SING N N 41 HZG C15 H14 SING N N 42 HZG C16 H15 SING N N 43 HZG C17 H16 SING N N 44 HZG C21 H17 SING N N 45 HZG C22 H18 SING N N 46 HZG C23 H19 SING N N 47 HZG C24 H20 SING N N 48 # # 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 HZG SMILES ACDLabs 12.01 "c3cc(Cc1[n+](CC(C)=O)c2c(s1)cccc2)c4c([n+]3C)cccc4" HZG InChI InChI 1.03 "InChI=1S/C21H20N2OS/c1-15(24)14-23-19-9-5-6-10-20(19)25-21(23)13-16-11-12-22(2)18-8-4-3-7-17(16)18/h3-12H,13-14H2,1-2H3/q+2" HZG InChIKey InChI 1.03 HTPXDOYVWJQKFJ-UHFFFAOYSA-N HZG SMILES_CANONICAL CACTVS 3.385 "CC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4ccccc14" HZG SMILES CACTVS 3.385 "CC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4ccccc14" HZG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)C[n+]1c2ccccc2sc1Cc3cc[n+](c4c3cccc4)C" HZG SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)C[n+]1c2ccccc2sc1Cc3cc[n+](c4c3cccc4)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 HZG "SYSTEMATIC NAME" ACDLabs 12.01 "1-methyl-4-{[3-(2-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium" HZG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]propan-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HZG "Create component" 2018-07-31 RCSB HZG "Initial release" 2019-04-17 RCSB ##