data_QW4 # _chem_comp.id QW4 _chem_comp.name "2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-(2-oxopropyl)-1,3-benzothiazol-3-ium" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2020-01-03 _chem_comp.pdbx_modified_date 2020-05-15 _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 347.453 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QW4 _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 6V9D _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 QW4 C10 C1 C 0 1 N N N 16.965 -1.786 -15.988 -2.617 2.333 -0.150 C10 QW4 1 QW4 C12 C2 C 0 1 N N N 17.762 -3.938 -15.230 -4.841 2.507 0.843 C12 QW4 2 QW4 C01 C3 C 0 1 N N N 9.377 -0.372 -15.946 2.235 -4.287 0.400 C01 QW4 3 QW4 C02 C4 C 0 1 N N N 10.252 0.700 -16.605 2.150 -2.784 0.479 C02 QW4 4 QW4 C04 C5 C 0 1 N N N 11.327 1.420 -15.761 2.105 -1.964 -0.785 C04 QW4 5 QW4 C06 C6 C 0 1 Y N N 13.690 1.166 -16.300 0.876 0.047 -0.286 C06 QW4 6 QW4 C07 C7 C 0 1 N N N 13.692 -0.244 -15.709 -0.378 -0.582 -0.422 C07 QW4 7 QW4 C08 C8 C 0 1 N N N 14.709 -1.078 -15.634 -1.537 0.171 -0.380 C08 QW4 8 QW4 C09 C9 C 0 1 N N N 15.966 -0.819 -16.139 -1.504 1.640 -0.451 C09 QW4 9 QW4 C13 C10 C 0 1 Y N N 15.436 -3.229 -14.847 -3.971 0.358 0.034 C13 QW4 10 QW4 C14 C11 C 0 1 Y N N 15.145 -4.466 -14.185 -5.233 -0.211 0.146 C14 QW4 11 QW4 C15 C12 C 0 1 Y N N 13.864 -4.710 -13.686 -5.393 -1.569 -0.032 C15 QW4 12 QW4 C16 C13 C 0 1 Y N N 12.849 -3.752 -13.819 -4.304 -2.378 -0.322 C16 QW4 13 QW4 C17 C14 C 0 1 Y N N 13.137 -2.555 -14.471 -3.043 -1.831 -0.438 C17 QW4 14 QW4 C18 C15 C 0 1 Y N N 14.445 -2.304 -14.981 -2.868 -0.463 -0.263 C18 QW4 15 QW4 C20 C16 C 0 1 Y N N 13.978 3.469 -17.350 2.860 1.531 0.044 C20 QW4 16 QW4 C21 C17 C 0 1 Y N N 14.175 4.725 -17.930 3.900 2.435 0.247 C21 QW4 17 QW4 C22 C18 C 0 1 Y N N 13.112 5.630 -18.038 5.210 2.021 0.136 C22 QW4 18 QW4 C23 C19 C 0 1 Y N N 11.843 5.297 -17.559 5.496 0.701 -0.178 C23 QW4 19 QW4 C24 C20 C 0 1 Y N N 11.641 4.061 -16.981 4.485 -0.204 -0.382 C24 QW4 20 QW4 C25 C21 C 0 1 Y N N 12.726 3.137 -16.874 3.135 0.197 -0.278 C25 QW4 21 QW4 N05 N1 N 1 1 Y N N 12.592 1.900 -16.335 2.024 -0.542 -0.442 N05 QW4 22 QW4 N11 N2 N 0 1 N N N 16.699 -2.952 -15.359 -3.776 1.714 0.224 N11 QW4 23 QW4 O03 O1 O 0 1 N N N 10.056 0.975 -17.740 2.118 -2.237 1.555 O03 QW4 24 QW4 S19 S1 S 0 1 Y N N 14.995 2.081 -17.032 1.113 1.743 0.112 S19 QW4 25 QW4 H1 H1 H 0 1 N N N 17.955 -1.600 -16.377 -2.593 3.412 -0.202 H1 QW4 26 QW4 H2 H2 H 0 1 N N N 17.381 -4.822 -14.697 -4.523 3.548 0.916 H2 QW4 27 QW4 H3 H3 H 0 1 N N N 18.110 -4.235 -16.230 -5.742 2.445 0.233 H3 QW4 28 QW4 H4 H4 H 0 1 N N N 18.599 -3.502 -14.665 -5.050 2.120 1.840 H4 QW4 29 QW4 H5 H5 H 0 1 N N N 8.648 -0.751 -16.677 2.254 -4.595 -0.645 H5 QW4 30 QW4 H6 H6 H 0 1 N N N 10.012 -1.200 -15.598 3.145 -4.626 0.895 H6 QW4 31 QW4 H7 H7 H 0 1 N N N 8.843 0.066 -15.090 1.368 -4.726 0.893 H7 QW4 32 QW4 H8 H8 H 0 1 N N N 10.834 2.303 -15.327 3.008 -2.147 -1.368 H8 QW4 33 QW4 H9 H9 H 0 1 N N N 11.602 0.722 -14.957 1.231 -2.247 -1.371 H9 QW4 34 QW4 H10 H10 H 0 1 N N N 12.753 -0.596 -15.308 -0.434 -1.651 -0.558 H10 QW4 35 QW4 H12 H12 H 0 1 N N N 16.175 0.114 -16.642 -0.599 2.154 -0.741 H12 QW4 36 QW4 H13 H13 H 0 1 N N N 15.918 -5.211 -14.072 -6.088 0.410 0.372 H13 QW4 37 QW4 H14 H14 H 0 1 N N N 13.653 -5.647 -13.192 -6.376 -2.008 0.056 H14 QW4 38 QW4 H15 H15 H 0 1 N N N 11.862 -3.939 -13.423 -4.444 -3.440 -0.457 H15 QW4 39 QW4 H16 H16 H 0 1 N N N 12.363 -1.811 -14.591 -2.195 -2.462 -0.664 H16 QW4 40 QW4 H17 H17 H 0 1 N N N 15.153 4.999 -18.297 3.680 3.463 0.491 H17 QW4 41 QW4 H18 H18 H 0 1 N N N 13.275 6.594 -18.496 6.014 2.725 0.294 H18 QW4 42 QW4 H19 H19 H 0 1 N N N 11.028 6.001 -17.640 6.525 0.382 -0.264 H19 QW4 43 QW4 H20 H20 H 0 1 N N N 10.663 3.792 -16.609 4.723 -1.229 -0.626 H20 QW4 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 QW4 C22 C21 DOUB Y N 1 QW4 C22 C23 SING Y N 2 QW4 C21 C20 SING Y N 3 QW4 O03 C02 DOUB N N 4 QW4 C23 C24 DOUB Y N 5 QW4 C20 S19 SING Y N 6 QW4 C20 C25 DOUB Y N 7 QW4 S19 C06 SING Y N 8 QW4 C24 C25 SING Y N 9 QW4 C25 N05 SING Y N 10 QW4 C02 C01 SING N N 11 QW4 C02 C04 SING N N 12 QW4 N05 C06 DOUB Y N 13 QW4 N05 C04 SING N N 14 QW4 C06 C07 SING N N 15 QW4 C09 C10 DOUB N N 16 QW4 C09 C08 SING N N 17 QW4 C10 N11 SING N N 18 QW4 C07 C08 DOUB N E 19 QW4 C08 C18 SING N N 20 QW4 N11 C12 SING N N 21 QW4 N11 C13 SING N N 22 QW4 C18 C13 DOUB Y N 23 QW4 C18 C17 SING Y N 24 QW4 C13 C14 SING Y N 25 QW4 C17 C16 DOUB Y N 26 QW4 C14 C15 DOUB Y N 27 QW4 C16 C15 SING Y N 28 QW4 C10 H1 SING N N 29 QW4 C12 H2 SING N N 30 QW4 C12 H3 SING N N 31 QW4 C12 H4 SING N N 32 QW4 C01 H5 SING N N 33 QW4 C01 H6 SING N N 34 QW4 C01 H7 SING N N 35 QW4 C04 H8 SING N N 36 QW4 C04 H9 SING N N 37 QW4 C07 H10 SING N N 38 QW4 C09 H12 SING N N 39 QW4 C14 H13 SING N N 40 QW4 C15 H14 SING N N 41 QW4 C16 H15 SING N N 42 QW4 C17 H16 SING N N 43 QW4 C21 H17 SING N N 44 QW4 C22 H18 SING N N 45 QW4 C23 H19 SING N N 46 QW4 C24 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 QW4 SMILES ACDLabs 12.01 "C=3N(C)c4ccccc4\C(=C\c1[n+](CC(C)=O)c2c(s1)cccc2)C=3" QW4 InChI InChI 1.03 "InChI=1S/C21H19N2OS/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/h3-13H,14H2,1-2H3/q+1" QW4 InChIKey InChI 1.03 MNJLWFGXGDINRC-UHFFFAOYSA-N QW4 SMILES_CANONICAL CACTVS 3.385 "CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(C)=O)c4ccccc14" QW4 SMILES CACTVS 3.385 "CN1C=CC(=Cc2sc3ccccc3[n+]2CC(C)=O)c4ccccc14" QW4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)C[n+]1c2ccccc2sc1/C=C/3\C=CN(c4c3cccc4)C" QW4 SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)C[n+]1c2ccccc2sc1C=C3C=CN(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 QW4 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-(2-oxopropyl)-1,3-benzothiazol-3-ium" QW4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[2-[(~{E})-(1-methylquinolin-4-ylidene)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 QW4 "Create component" 2020-01-03 RCSB QW4 "Initial release" 2020-05-20 RCSB ##