data_DWV # _chem_comp.id DWV _chem_comp.name "(5Z)-5-(3,4-dichlorobenzylidene)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 Cl2 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-16 _chem_comp.pdbx_modified_date 2013-07-26 _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 356.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DWV _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 3WAV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 DWV CAK CAK C 0 1 N N N 15.801 39.102 18.488 -3.156 -1.586 -0.371 CAK DWV 1 DWV CAI CAI C 0 1 N N N 17.215 39.124 18.955 -4.163 -2.156 0.633 CAI DWV 2 DWV NAU NAU N 0 1 N N N 18.113 39.614 17.949 -5.519 -1.736 0.255 NAU DWV 3 DWV CAA CAA C 0 1 N N N 19.387 40.091 18.331 -6.528 -2.401 1.091 CAA DWV 4 DWV CAJ CAJ C 0 1 N N N 18.002 38.838 16.751 -5.662 -0.275 0.318 CAJ DWV 5 DWV CAL CAL C 0 1 N N N 16.652 38.999 16.154 -4.717 0.371 -0.700 CAL DWV 6 DWV NAV NAV N 0 1 N N N 15.602 38.797 17.099 -3.356 -0.131 -0.459 NAV DWV 7 DWV CAR CAR C 0 1 N N N 14.325 38.252 16.730 -2.302 0.732 -0.320 CAR DWV 8 DWV SAN SAN S 0 1 N N N 13.661 37.952 15.150 -0.609 0.292 -0.034 SAN DWV 9 DWV NAM NAM N 0 1 N N N 13.388 37.825 17.632 -2.354 2.043 -0.378 NAM DWV 10 DWV CAS CAS C 0 1 N N N 12.233 37.305 17.086 -1.262 2.760 -0.227 CAS DWV 11 DWV OAB OAB O 0 1 N N N 11.185 36.823 17.860 -1.263 3.979 -0.274 OAB DWV 12 DWV CAT CAT C 0 1 N N N 12.176 37.282 15.640 -0.037 1.972 0.000 CAT DWV 13 DWV CAE CAE C 0 1 N N N 10.956 36.735 14.863 1.228 2.424 0.187 CAE DWV 14 DWV CAO CAO C 0 1 Y N N 11.006 36.702 13.314 2.348 1.474 0.237 CAO DWV 15 DWV CAH CAH C 0 1 Y N N 11.360 37.876 12.533 2.212 0.197 -0.319 CAH DWV 16 DWV CAQ CAQ C 0 1 Y N N 11.359 37.806 11.201 3.267 -0.689 -0.269 CAQ DWV 17 DWV CLD CLD CL 0 0 N N N 11.806 39.221 10.303 3.102 -2.274 -0.958 CLD DWV 18 DWV CAP CAP C 0 1 Y N N 10.998 36.594 10.570 4.461 -0.317 0.331 CAP DWV 19 DWV CLC CLC CL 0 0 N N N 10.964 36.411 8.881 5.785 -1.438 0.389 CLC DWV 20 DWV CAG CAG C 0 1 Y N N 10.637 35.456 11.355 4.602 0.946 0.883 CAG DWV 21 DWV CAF CAF C 0 1 Y N N 10.639 35.528 12.695 3.558 1.844 0.835 CAF DWV 22 DWV H1 H1 H 0 1 N N N 15.368 40.095 18.680 -2.142 -1.796 -0.033 H1 DWV 23 DWV H2 H2 H 0 1 N N N 15.263 38.346 19.079 -3.318 -2.039 -1.349 H2 DWV 24 DWV H3 H3 H 0 1 N N N 17.513 38.101 19.228 -4.104 -3.244 0.629 H3 DWV 25 DWV H4 H4 H 0 1 N N N 17.285 39.774 19.839 -3.931 -1.783 1.631 H4 DWV 26 DWV H6 H6 H 0 1 N N N 19.299 40.664 19.266 -6.361 -2.142 2.136 H6 DWV 27 DWV H7 H7 H 0 1 N N N 20.066 39.239 18.485 -7.523 -2.072 0.789 H7 DWV 28 DWV H8 H8 H 0 1 N N N 19.788 40.741 17.539 -6.449 -3.481 0.966 H8 DWV 29 DWV H9 H9 H 0 1 N N N 18.169 37.777 16.989 -6.691 -0.000 0.086 H9 DWV 30 DWV H10 H10 H 0 1 N N N 18.760 39.175 16.029 -5.411 0.072 1.320 H10 DWV 31 DWV H11 H11 H 0 1 N N N 16.567 40.017 15.746 -5.031 0.108 -1.710 H11 DWV 32 DWV H12 H12 H 0 1 N N N 16.538 38.268 15.340 -4.734 1.455 -0.578 H12 DWV 33 DWV H13 H13 H 0 1 N N N 10.083 36.382 15.391 1.412 3.483 0.300 H13 DWV 34 DWV H15 H15 H 0 1 N N N 11.622 38.799 13.028 1.282 -0.094 -0.786 H15 DWV 35 DWV H16 H16 H 0 1 N N N 10.361 34.533 10.867 5.535 1.229 1.348 H16 DWV 36 DWV H17 H17 H 0 1 N N N 10.354 34.669 13.285 3.671 2.828 1.265 H17 DWV 37 # 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 DWV CLC CAP SING N N 1 DWV CLD CAQ SING N N 2 DWV CAP CAQ DOUB Y N 3 DWV CAP CAG SING Y N 4 DWV CAQ CAH SING Y N 5 DWV CAG CAF DOUB Y N 6 DWV CAH CAO DOUB Y N 7 DWV CAF CAO SING Y N 8 DWV CAO CAE SING N N 9 DWV CAE CAT DOUB N Z 10 DWV SAN CAT SING N N 11 DWV SAN CAR SING N N 12 DWV CAT CAS SING N N 13 DWV CAL CAJ SING N N 14 DWV CAL NAV SING N N 15 DWV CAR NAV SING N N 16 DWV CAR NAM DOUB N N 17 DWV CAJ NAU SING N N 18 DWV CAS NAM SING N N 19 DWV CAS OAB DOUB N N 20 DWV NAV CAK SING N N 21 DWV NAU CAA SING N N 22 DWV NAU CAI SING N N 23 DWV CAK CAI SING N N 24 DWV CAK H1 SING N N 25 DWV CAK H2 SING N N 26 DWV CAI H3 SING N N 27 DWV CAI H4 SING N N 28 DWV CAA H6 SING N N 29 DWV CAA H7 SING N N 30 DWV CAA H8 SING N N 31 DWV CAJ H9 SING N N 32 DWV CAJ H10 SING N N 33 DWV CAL H11 SING N N 34 DWV CAL H12 SING N N 35 DWV CAE H13 SING N N 36 DWV CAH H15 SING N N 37 DWV CAG H16 SING N N 38 DWV CAF H17 SING N N 39 # 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 DWV SMILES ACDLabs 12.01 "Clc1ccc(cc1Cl)\C=C2/SC(=NC2=O)N3CCN(C)CC3" DWV InChI InChI 1.03 "InChI=1S/C15H15Cl2N3OS/c1-19-4-6-20(7-5-19)15-18-14(21)13(22-15)9-10-2-3-11(16)12(17)8-10/h2-3,8-9H,4-7H2,1H3/b13-9-" DWV InChIKey InChI 1.03 BSGZTQWZIBOTMJ-LCYFTJDESA-N DWV SMILES_CANONICAL CACTVS 3.370 "CN1CCN(CC1)C2=NC(=O)C(/S2)=C/c3ccc(Cl)c(Cl)c3" DWV SMILES CACTVS 3.370 "CN1CCN(CC1)C2=NC(=O)C(S2)=Cc3ccc(Cl)c(Cl)c3" DWV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)C2=NC(=O)/C(=C/c3ccc(c(c3)Cl)Cl)/S2" DWV SMILES "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)C2=NC(=O)C(=Cc3ccc(c(c3)Cl)Cl)S2" # 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 DWV "SYSTEMATIC NAME" ACDLabs 12.01 "(5Z)-5-(3,4-dichlorobenzylidene)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4(5H)-one" DWV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-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 DWV "Create component" 2013-05-16 PDBJ DWV "Initial release" 2013-07-31 RCSB #