data_LJM # _chem_comp.id LJM _chem_comp.name "5-ethyl-N-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 F N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-22 _chem_comp.pdbx_modified_date 2019-05-03 _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 264.319 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LJM _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 5QP6 _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 LJM N1 N1 N 0 1 Y N N -39.229 23.946 76.323 1.943 0.954 -0.265 N1 LJM 1 LJM C4 C1 C 0 1 Y N N -38.540 24.695 75.383 3.106 1.539 -0.377 C4 LJM 2 LJM C5 C2 C 0 1 Y N N -38.406 23.070 76.896 1.969 -0.342 -0.109 C5 LJM 3 LJM C6 C3 C 0 1 N N N -38.828 22.012 77.793 0.789 -1.211 0.036 C6 LJM 4 LJM C7 C4 C 0 1 N N N -40.646 20.598 78.636 -1.622 -1.541 0.160 C7 LJM 5 LJM C8 C5 C 0 1 Y N N -40.301 20.404 80.095 -2.873 -0.703 0.102 C8 LJM 6 LJM C10 C6 C 0 1 Y N N -39.260 19.125 81.864 -4.635 0.306 -1.167 C10 LJM 7 LJM C13 C7 C 0 1 Y N N -40.755 21.294 81.053 -3.402 -0.171 1.263 C13 LJM 8 LJM C1 C8 C 0 1 N N N -35.420 26.087 74.677 6.149 1.494 0.977 C1 LJM 9 LJM C11 C9 C 0 1 Y N N -39.722 20.042 82.766 -5.169 0.835 -0.004 C11 LJM 10 LJM C12 C10 C 0 1 Y N N -40.460 21.127 82.397 -4.550 0.598 1.211 C12 LJM 11 LJM C2 C11 C 0 1 N N N -36.246 24.952 74.210 5.613 1.171 -0.419 C2 LJM 12 LJM C3 C12 C 0 1 Y N N -37.226 24.433 75.233 4.175 0.730 -0.316 C3 LJM 13 LJM C9 C13 C 0 1 Y N N -39.557 19.313 80.520 -3.488 -0.462 -1.113 C9 LJM 14 LJM F1 F1 F 0 1 N N N -39.434 19.872 84.088 -6.294 1.582 -0.056 F1 LJM 15 LJM N2 N2 N 0 1 N N N -40.135 21.838 78.057 -0.448 -0.677 0.015 N2 LJM 16 LJM O1 O1 O 0 1 N N N -37.961 21.269 78.262 0.931 -2.411 0.176 O1 LJM 17 LJM S1 S1 S 0 1 Y N N -36.750 23.314 76.450 3.645 -0.883 -0.102 S1 LJM 18 LJM H1 H1 H 0 1 N N N -39.034 25.455 74.796 3.201 2.607 -0.510 H1 LJM 19 LJM H2 H2 H 0 1 N N N -41.742 20.598 78.538 -1.576 -2.059 1.118 H2 LJM 20 LJM H3 H3 H 0 1 N N N -40.227 19.754 78.068 -1.637 -2.272 -0.648 H3 LJM 21 LJM H4 H4 H 0 1 N N N -38.678 18.275 82.188 -5.117 0.490 -2.116 H4 LJM 22 LJM H5 H5 H 0 1 N N N -41.354 22.139 80.746 -2.919 -0.356 2.211 H5 LJM 23 LJM H6 H6 H 0 1 N N N -34.738 26.400 73.873 5.554 2.293 1.419 H6 LJM 24 LJM H7 H7 H 0 1 N N N -36.074 26.928 74.951 6.086 0.605 1.605 H7 LJM 25 LJM H8 H8 H 0 1 N N N -34.834 25.777 75.555 7.188 1.813 0.902 H8 LJM 26 LJM H9 H9 H 0 1 N N N -40.806 21.838 83.133 -4.963 1.013 2.118 H9 LJM 27 LJM H10 H10 H 0 1 N N N -36.813 25.279 73.326 5.675 2.060 -1.047 H10 LJM 28 LJM H11 H11 H 0 1 N N N -35.573 24.129 73.930 6.207 0.371 -0.861 H11 LJM 29 LJM H12 H12 H 0 1 N N N -39.202 18.597 79.793 -3.071 -0.875 -2.020 H12 LJM 30 LJM H13 H13 H 0 1 N N N -40.775 22.578 77.851 -0.561 0.280 -0.097 H13 LJM 31 # # 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 LJM C2 C1 SING N N 1 LJM C2 C3 SING N N 2 LJM C3 C4 DOUB Y N 3 LJM C3 S1 SING Y N 4 LJM C4 N1 SING Y N 5 LJM N1 C5 DOUB Y N 6 LJM S1 C5 SING Y N 7 LJM C5 C6 SING N N 8 LJM C6 N2 SING N N 9 LJM C6 O1 DOUB N N 10 LJM N2 C7 SING N N 11 LJM C7 C8 SING N N 12 LJM C8 C9 DOUB Y N 13 LJM C8 C13 SING Y N 14 LJM C9 C10 SING Y N 15 LJM C13 C12 DOUB Y N 16 LJM C10 C11 DOUB Y N 17 LJM C12 C11 SING Y N 18 LJM C11 F1 SING N N 19 LJM C4 H1 SING N N 20 LJM C7 H2 SING N N 21 LJM C7 H3 SING N N 22 LJM C10 H4 SING N N 23 LJM C13 H5 SING N N 24 LJM C1 H6 SING N N 25 LJM C1 H7 SING N N 26 LJM C1 H8 SING N N 27 LJM C12 H9 SING N N 28 LJM C2 H10 SING N N 29 LJM C2 H11 SING N N 30 LJM C9 H12 SING N N 31 LJM N2 H13 SING N N 32 # # 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 LJM SMILES ACDLabs 12.01 "n2c(C(NCc1ccc(F)cc1)=O)sc(c2)CC" LJM InChI InChI 1.03 "InChI=1S/C13H13FN2OS/c1-2-11-8-16-13(18-11)12(17)15-7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,17)" LJM InChIKey InChI 1.03 RQZLQKRNRVOGMG-UHFFFAOYSA-N LJM SMILES_CANONICAL CACTVS 3.385 "CCc1sc(nc1)C(=O)NCc2ccc(F)cc2" LJM SMILES CACTVS 3.385 "CCc1sc(nc1)C(=O)NCc2ccc(F)cc2" LJM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1cnc(s1)C(=O)NCc2ccc(cc2)F" LJM SMILES "OpenEye OEToolkits" 2.0.6 "CCc1cnc(s1)C(=O)NCc2ccc(cc2)F" # # 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 LJM "SYSTEMATIC NAME" ACDLabs 12.01 "5-ethyl-N-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxamide" LJM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-ethyl-~{N}-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LJM "Create component" 2019-02-22 RCSB LJM "Initial release" 2019-05-08 RCSB ##