data_J19 # _chem_comp.id J19 _chem_comp.name "(2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-methoxybenzylidene)-1,3-thiazolidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 Cl N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-27 _chem_comp.pdbx_modified_date 2012-08-03 _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 360.815 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J19 _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 4ENY _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 J19 C21 C21 C 0 1 Y N N -68.944 122.367 2.651 2.072 -0.536 -0.727 C21 J19 1 J19 O14 O14 O 0 1 N N N -64.958 119.281 4.585 0.161 4.162 -0.054 O14 J19 2 J19 C11 C11 C 0 1 N N N -65.236 118.975 3.446 -0.244 3.018 0.047 C11 J19 3 J19 N10 N10 N 0 1 N N N -64.518 117.892 2.813 -1.528 2.730 0.173 N10 J19 4 J19 C12 C12 C 0 1 N N N -66.289 119.630 2.591 0.659 1.862 0.032 C12 J19 5 J19 S13 S13 S 0 1 N N N -66.245 118.765 1.016 -0.412 0.459 0.207 S13 J19 6 J19 C9 C9 C 0 1 N N N -64.910 117.656 1.580 -1.901 1.418 0.281 C9 J19 7 J19 N8 N8 N 0 1 N N N -64.421 116.699 0.722 -3.124 0.959 0.414 N8 J19 8 J19 C4 C4 C 0 1 Y N N -64.852 116.475 -0.616 -3.342 -0.389 0.511 C4 J19 9 J19 C3 C3 C 0 1 Y N N -64.482 117.312 -1.684 -2.477 -1.188 1.262 C3 J19 10 J19 C2 C2 C 0 1 Y N N -64.919 117.048 -2.976 -2.703 -2.546 1.355 C2 J19 11 J19 C5 C5 C 0 1 Y N N -65.675 115.379 -0.938 -4.435 -0.972 -0.137 C5 J19 12 J19 CL7 CL7 CL 0 0 N N N -66.201 114.284 0.277 -5.521 0.011 -1.068 CL7 J19 13 J19 C6 C6 C 0 1 Y N N -66.113 115.113 -2.229 -4.649 -2.332 -0.035 C6 J19 14 J19 C1 C1 C 0 1 Y N N -65.732 115.958 -3.259 -3.783 -3.117 0.707 C1 J19 15 J19 C15 C15 C 0 1 N N N -67.127 120.658 2.891 2.011 1.866 -0.089 C15 J19 16 J19 C16 C16 C 0 1 Y N N -68.044 121.469 2.051 2.737 0.599 -0.247 C16 J19 17 J19 C20 C20 C 0 1 Y N N -69.815 123.144 1.887 2.755 -1.724 -0.869 C20 J19 18 J19 C19 C19 C 0 1 Y N N -69.798 123.043 0.485 4.102 -1.799 -0.542 C19 J19 19 J19 O22 O22 O 0 1 N N N -70.643 123.800 -0.280 4.769 -2.974 -0.685 O22 J19 20 J19 C18 C18 C 0 1 Y N N -68.901 122.150 -0.122 4.773 -0.672 -0.069 C18 J19 21 J19 C17 C17 C 0 1 Y N N -68.044 121.384 0.654 4.096 0.523 0.082 C17 J19 22 J19 O23 O23 O 0 1 N N N -68.868 122.036 -1.490 6.092 -0.750 0.249 O23 J19 23 J19 C24 C24 C 0 1 N N N -68.087 120.967 -2.006 6.716 0.444 0.728 C24 J19 24 J19 H1 H1 H 0 1 N N N -68.961 122.457 3.727 1.024 -0.481 -0.982 H1 J19 25 J19 H3 H3 H 0 1 N N N -63.852 118.169 -1.498 -1.633 -0.743 1.768 H3 J19 26 J19 H4 H4 H 0 1 N N N -64.620 117.705 -3.779 -2.034 -3.164 1.936 H4 J19 27 J19 H5 H5 H 0 1 N N N -66.743 114.258 -2.428 -5.492 -2.784 -0.534 H5 J19 28 J19 H6 H6 H 0 1 N N N -66.063 115.771 -4.270 -3.954 -4.181 0.783 H6 J19 29 J19 H7 H7 H 0 1 N N N -67.125 120.936 3.935 2.552 2.800 -0.069 H7 J19 30 J19 H9 H9 H 0 1 N N N -70.501 123.822 2.372 2.240 -2.601 -1.234 H9 J19 31 J19 H10 H10 H 0 1 N N N -71.178 124.346 0.284 5.175 -3.092 -1.554 H10 J19 32 J19 H11 H11 H 0 1 N N N -67.359 120.705 0.168 4.614 1.396 0.448 H11 J19 33 J19 H12 H12 H 0 1 N N N -68.135 120.975 -3.105 6.644 1.221 -0.033 H12 J19 34 J19 H13 H13 H 0 1 N N N -67.042 121.088 -1.684 6.214 0.776 1.637 H13 J19 35 J19 H14 H14 H 0 1 N N N -68.479 120.011 -1.629 7.765 0.244 0.944 H14 J19 36 J19 H2 H2 H 0 1 N N N -63.794 117.373 3.268 -2.194 3.435 0.189 H2 J19 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 J19 C1 C2 DOUB Y N 1 J19 C1 C6 SING Y N 2 J19 C2 C3 SING Y N 3 J19 C6 C5 DOUB Y N 4 J19 C24 O23 SING N N 5 J19 C3 C4 DOUB Y N 6 J19 O23 C18 SING N N 7 J19 C5 C4 SING Y N 8 J19 C5 CL7 SING N N 9 J19 C4 N8 SING N N 10 J19 O22 C19 SING N N 11 J19 C18 C19 DOUB Y N 12 J19 C18 C17 SING Y N 13 J19 C19 C20 SING Y N 14 J19 C17 C16 DOUB Y N 15 J19 N8 C9 DOUB N N 16 J19 S13 C9 SING N N 17 J19 S13 C12 SING N N 18 J19 C9 N10 SING N N 19 J19 C20 C21 DOUB Y N 20 J19 C16 C21 SING Y N 21 J19 C16 C15 SING N N 22 J19 C12 C15 DOUB N Z 23 J19 C12 C11 SING N N 24 J19 N10 C11 SING N N 25 J19 C11 O14 DOUB N N 26 J19 C21 H1 SING N N 27 J19 C3 H3 SING N N 28 J19 C2 H4 SING N N 29 J19 C6 H5 SING N N 30 J19 C1 H6 SING N N 31 J19 C15 H7 SING N N 32 J19 C20 H9 SING N N 33 J19 O22 H10 SING N N 34 J19 C17 H11 SING N N 35 J19 C24 H12 SING N N 36 J19 C24 H13 SING N N 37 J19 C24 H14 SING N N 38 J19 N10 H2 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 J19 SMILES ACDLabs 12.01 "Clc3ccccc3\N=C1/S/C(C(=O)N1)=C\c2ccc(O)c(OC)c2" J19 InChI InChI 1.03 "InChI=1S/C17H13ClN2O3S/c1-23-14-8-10(6-7-13(14)21)9-15-16(22)20-17(24-15)19-12-5-3-2-4-11(12)18/h2-9,21H,1H3,(H,19,20,22)/b15-9-" J19 InChIKey InChI 1.03 CEYSJUACBKYCKN-DHDCSXOGSA-N J19 SMILES_CANONICAL CACTVS 3.370 "COc1cc(ccc1O)/C=C/2SC(NC/2=O)=Nc3ccccc3Cl" J19 SMILES CACTVS 3.370 "COc1cc(ccc1O)C=C2SC(NC2=O)=Nc3ccccc3Cl" J19 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1O)/C=C\2/C(=O)N/C(=N/c3ccccc3Cl)/S2" J19 SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1O)C=C2C(=O)NC(=Nc3ccccc3Cl)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 J19 "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-methoxybenzylidene)-1,3-thiazolidin-4-one" J19 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2Z,5Z)-2-(2-chlorophenyl)imino-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazolidin-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 J19 "Create component" 2012-04-27 PDBJ #