data_SQG # _chem_comp.id SQG _chem_comp.name "2-cyano-~{N}-[4-(trifluoromethyloxy)phenyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 F3 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-11 _chem_comp.pdbx_modified_date 2020-07-17 _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 244.170 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SQG _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 5R98 _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 SQG N1 N1 N 0 1 N N N 48.356 93.445 6.755 5.893 1.893 0.314 N1 SQG 1 SQG C4 C1 C 0 1 Y N N 42.470 94.135 8.859 0.425 0.096 -0.423 C4 SQG 2 SQG C5 C2 C 0 1 Y N N 42.727 95.161 7.921 1.031 -1.123 -0.154 C5 SQG 3 SQG C6 C3 C 0 1 N N N 45.006 94.381 7.117 3.234 -0.226 -0.050 C6 SQG 4 SQG C7 C4 C 0 1 N N N 46.173 94.772 6.200 4.711 -0.341 -0.328 C7 SQG 5 SQG C8 C5 C 0 1 N N N 47.388 94.042 6.518 5.378 0.920 0.034 C8 SQG 6 SQG N N2 N 0 1 N N N 43.943 95.285 7.170 2.417 -1.266 -0.307 N SQG 7 SQG C C6 C 0 1 Y N N 41.768 96.143 7.675 0.264 -2.201 0.268 C SQG 8 SQG O O1 O 0 1 N N N 45.055 93.347 7.747 2.781 0.803 0.404 O SQG 9 SQG C1 C7 C 0 1 Y N N 40.562 96.125 8.352 -1.101 -2.060 0.419 C1 SQG 10 SQG C2 C8 C 0 1 Y N N 40.328 95.121 9.289 -1.706 -0.841 0.149 C2 SQG 11 SQG C3 C9 C 0 1 Y N N 41.253 94.119 9.553 -0.941 0.237 -0.271 C3 SQG 12 SQG C9 C10 C 0 1 N N N 38.140 94.338 9.596 -3.607 0.580 0.002 C9 SQG 13 SQG F F1 F 0 1 N N N 38.442 93.088 9.859 -3.340 0.909 -1.331 F SQG 14 SQG F1 F2 F 0 1 N N N 37.881 94.449 8.284 -3.035 1.541 0.843 F1 SQG 15 SQG F2 F3 F 0 1 N N N 37.042 94.642 10.275 -4.991 0.547 0.206 F2 SQG 16 SQG O1 O2 O 0 1 N N N 39.144 95.186 10.011 -3.051 -0.702 0.298 O1 SQG 17 SQG H1 H1 H 0 1 N N N 43.208 93.367 9.040 1.021 0.937 -0.747 H1 SQG 18 SQG H2 H2 H 0 1 N N N 46.367 95.849 6.313 5.129 -1.156 0.262 H2 SQG 19 SQG H3 H3 H 0 1 N N N 45.893 94.557 5.158 4.866 -0.543 -1.388 H3 SQG 20 SQG H4 H4 H 0 1 N N N 44.041 96.115 6.621 2.788 -2.114 -0.598 H4 SQG 21 SQG H5 H5 H 0 1 N N N 41.968 96.921 6.953 0.735 -3.150 0.477 H5 SQG 22 SQG H6 H6 H 0 1 N N N 39.813 96.878 8.157 -1.698 -2.898 0.747 H6 SQG 23 SQG H7 H7 H 0 1 N N N 41.039 93.346 10.276 -1.412 1.186 -0.477 H7 SQG 24 # # 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 SQG C7 C8 SING N N 1 SQG C7 C6 SING N N 2 SQG C8 N1 TRIP N N 3 SQG C6 N SING N N 4 SQG C6 O DOUB N N 5 SQG N C5 SING N N 6 SQG C C5 DOUB Y N 7 SQG C C1 SING Y N 8 SQG C5 C4 SING Y N 9 SQG F1 C9 SING N N 10 SQG C1 C2 DOUB Y N 11 SQG C4 C3 DOUB Y N 12 SQG C2 C3 SING Y N 13 SQG C2 O1 SING N N 14 SQG C9 F SING N N 15 SQG C9 O1 SING N N 16 SQG C9 F2 SING N N 17 SQG C4 H1 SING N N 18 SQG C7 H2 SING N N 19 SQG C7 H3 SING N N 20 SQG N H4 SING N N 21 SQG C H5 SING N N 22 SQG C1 H6 SING N N 23 SQG C3 H7 SING N N 24 # # 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 SQG InChI InChI 1.03 "InChI=1S/C10H7F3N2O2/c11-10(12,13)17-8-3-1-7(2-4-8)15-9(16)5-6-14/h1-4H,5H2,(H,15,16)" SQG InChIKey InChI 1.03 RCYAMEKUNPRZAA-UHFFFAOYSA-N SQG SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)Oc1ccc(NC(=O)CC#N)cc1" SQG SMILES CACTVS 3.385 "FC(F)(F)Oc1ccc(NC(=O)CC#N)cc1" SQG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC(=O)CC#N)OC(F)(F)F" SQG SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC(=O)CC#N)OC(F)(F)F" # _pdbx_chem_comp_identifier.comp_id SQG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-cyano-~{N}-[4-(trifluoromethyloxy)phenyl]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 SQG "Create component" 2020-03-11 RCSB SQG "Initial release" 2020-07-22 RCSB ##