data_KWD # _chem_comp.id KWD _chem_comp.name "2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H7 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 2019-01-18 _chem_comp.pdbx_modified_date 2019-03-08 _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 312.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KWD _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 6NPE _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 KWD C10 C1 C 0 1 Y N N 15.439 22.963 -18.401 -0.477 1.494 -0.004 C10 KWD 1 KWD C12 C2 C 0 1 Y N N 14.131 25.086 -19.001 -2.250 -0.255 -0.001 C12 KWD 2 KWD C14 C3 C 0 1 N N N 14.118 26.442 -20.976 -4.610 -0.480 -0.000 C14 KWD 3 KWD C16 C4 C 0 1 N N N 13.742 27.830 -21.372 -5.846 -1.343 0.001 C16 KWD 4 KWD C17 C5 C 0 1 N N N 13.430 27.782 -22.789 -7.043 -0.486 -0.000 C17 KWD 5 KWD C2 C6 C 0 1 Y N N 14.664 22.807 -13.299 4.054 -0.849 -0.001 C2 KWD 6 KWD C3 C7 C 0 1 Y N N 15.459 22.050 -14.130 3.086 -1.838 0.001 C3 KWD 7 KWD C4 C8 C 0 1 Y N N 15.452 22.289 -15.486 1.748 -1.498 0.001 C4 KWD 8 KWD C5 C9 C 0 1 Y N N 14.639 23.291 -15.966 1.372 -0.156 -0.001 C5 KWD 9 KWD C6 C10 C 0 1 Y N N 13.850 24.044 -15.133 2.350 0.837 -0.003 C6 KWD 10 KWD C7 C11 C 0 1 Y N N 13.860 23.806 -13.788 3.686 0.487 0.002 C7 KWD 11 KWD C9 C12 C 0 1 Y N N 14.543 23.627 -17.394 -0.064 0.214 -0.002 C9 KWD 12 KWD N13 N1 N 0 1 N N N 13.672 26.159 -19.711 -3.389 -1.051 0.000 N13 KWD 13 KWD N18 N2 N 0 1 N N N 13.175 27.713 -23.918 -7.966 0.175 -0.001 N18 KWD 14 KWD N19 N3 N 0 1 Y N N 13.858 24.870 -17.761 -1.030 -0.694 -0.000 N19 KWD 15 KWD O15 O1 O 0 1 N N N 14.733 25.691 -21.718 -4.715 0.728 -0.002 O15 KWD 16 KWD S11 S1 S 0 1 Y N N 15.163 23.989 -19.866 -2.239 1.505 0.004 S11 KWD 17 KWD CL1 CL1 CL 0 0 N N N 14.652 22.535 -11.597 5.734 -1.284 0.000 CL1 KWD 18 KWD CL8 CL2 CL 0 0 N N N 12.866 24.747 -12.721 4.906 1.722 0.001 CL8 KWD 19 KWD H1 H1 H 0 1 N N N 16.079 22.101 -18.282 0.162 2.365 -0.006 H1 KWD 20 KWD H2 H2 H 0 1 N N N 14.581 28.518 -21.190 -5.850 -1.974 -0.888 H2 KWD 21 KWD H3 H3 H 0 1 N N N 12.864 28.164 -20.800 -5.849 -1.971 0.892 H3 KWD 22 KWD H4 H4 H 0 1 N N N 16.086 21.272 -13.720 3.377 -2.878 0.002 H4 KWD 23 KWD H5 H5 H 0 1 N N N 16.068 21.706 -16.155 0.994 -2.271 0.002 H5 KWD 24 KWD H6 H6 H 0 1 N N N 13.223 24.823 -15.540 2.064 1.878 -0.005 H6 KWD 25 KWD H7 H7 H 0 1 N N N 12.988 26.758 -19.294 -3.306 -2.018 0.002 H7 KWD 26 # # 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 KWD N18 C17 TRIP N N 1 KWD C17 C16 SING N N 2 KWD O15 C14 DOUB N N 3 KWD C16 C14 SING N N 4 KWD C14 N13 SING N N 5 KWD S11 C12 SING Y N 6 KWD S11 C10 SING Y N 7 KWD N13 C12 SING N N 8 KWD C12 N19 DOUB Y N 9 KWD C10 C9 DOUB Y N 10 KWD N19 C9 SING Y N 11 KWD C9 C5 SING N N 12 KWD C5 C4 DOUB Y N 13 KWD C5 C6 SING Y N 14 KWD C4 C3 SING Y N 15 KWD C6 C7 DOUB Y N 16 KWD C3 C2 DOUB Y N 17 KWD C7 C2 SING Y N 18 KWD C7 CL8 SING N N 19 KWD C2 CL1 SING N N 20 KWD C10 H1 SING N N 21 KWD C16 H2 SING N N 22 KWD C16 H3 SING N N 23 KWD C3 H4 SING N N 24 KWD C4 H5 SING N N 25 KWD C6 H6 SING N N 26 KWD N13 H7 SING N N 27 # # 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 KWD InChI InChI 1.03 "InChI=1S/C12H7Cl2N3OS/c13-8-2-1-7(5-9(8)14)10-6-19-12(16-10)17-11(18)3-4-15/h1-2,5-6H,3H2,(H,16,17,18)" KWD InChIKey InChI 1.03 UVZNRMKUEHJMJX-UHFFFAOYSA-N KWD SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(cc1Cl)c2csc(NC(=O)CC#N)n2" KWD SMILES CACTVS 3.385 "Clc1ccc(cc1Cl)c2csc(NC(=O)CC#N)n2" KWD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1c2csc(n2)NC(=O)CC#N)Cl)Cl" KWD SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1c2csc(n2)NC(=O)CC#N)Cl)Cl" # _pdbx_chem_comp_identifier.comp_id KWD _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-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 KWD "Create component" 2019-01-18 RCSB KWD "Modify value order" 2019-01-18 RCSB KWD "Modify value order" 2019-03-01 RCSB KWD "Initial release" 2019-03-13 RCSB ##