data_LX7 # _chem_comp.id LX7 _chem_comp.name "1-[4-(trifluoromethyloxy)phenyl]thiourea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 F3 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 2019-03-15 _chem_comp.pdbx_modified_date 2020-04-24 _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 236.214 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LX7 _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 5QQ4 _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 LX7 N1 N1 N 0 1 N N N -17.160 -17.663 1.959 5.025 -0.854 -0.162 N1 LX7 1 LX7 C4 C1 C 0 1 Y N N -15.005 -20.332 -0.823 0.410 -1.373 -0.119 C4 LX7 2 LX7 C5 C2 C 0 1 Y N N -16.243 -19.635 -0.979 1.457 -0.599 0.362 C5 LX7 3 LX7 C6 C3 C 0 1 N N N -16.405 -18.062 0.902 3.782 -0.339 -0.077 C6 LX7 4 LX7 C7 C4 C 0 1 N N N -13.350 -20.532 -4.788 -3.419 0.046 -0.138 C7 LX7 5 LX7 N N2 N 0 1 N N N -16.922 -19.104 0.167 2.763 -1.106 0.358 N LX7 6 LX7 C C5 C 0 1 Y N N -16.829 -19.432 -2.230 1.210 0.679 0.846 C LX7 7 LX7 O O1 O 0 1 N N N -14.485 -21.164 -4.335 -2.391 0.897 0.372 O LX7 8 LX7 C1 C6 C 0 1 Y N N -16.205 -19.929 -3.355 -0.078 1.179 0.849 C1 LX7 9 LX7 C2 C7 C 0 1 Y N N -15.020 -20.622 -3.204 -1.124 0.405 0.368 C2 LX7 10 LX7 C3 C8 C 0 1 Y N N -14.376 -20.835 -1.966 -0.876 -0.870 -0.121 C3 LX7 11 LX7 F F1 F 0 1 N N N -12.336 -20.938 -3.969 -3.143 -0.272 -1.472 F LX7 12 LX7 F1 F2 F 0 1 N N N -13.448 -19.191 -4.753 -3.471 -1.129 0.621 F1 LX7 13 LX7 F2 F3 F 0 1 N N N -13.044 -20.915 -6.032 -4.651 0.704 -0.061 F2 LX7 14 LX7 S S1 S 0 1 N N N -14.945 -17.312 0.629 3.499 1.289 -0.523 S LX7 15 LX7 H1 H1 H 0 1 N N N -16.835 -16.930 2.557 5.185 -1.777 0.091 H1 LX7 16 LX7 H2 H2 H 0 1 N N N -18.040 -18.102 2.139 5.758 -0.304 -0.479 H2 LX7 17 LX7 H3 H3 H 0 1 N N N -14.566 -20.467 0.154 0.601 -2.367 -0.496 H3 LX7 18 LX7 H4 H4 H 0 1 N N N -17.797 -19.503 0.440 2.933 -2.009 0.668 H4 LX7 19 LX7 H5 H5 H 0 1 N N N -17.760 -18.892 -2.316 2.024 1.282 1.220 H5 LX7 20 LX7 H6 H6 H 0 1 N N N -16.634 -19.779 -4.335 -0.271 2.171 1.230 H6 LX7 21 LX7 H7 H7 H 0 1 N N N -13.437 -21.364 -1.904 -1.691 -1.470 -0.499 H7 LX7 22 # # 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 LX7 F2 C7 SING N N 1 LX7 C7 F1 SING N N 2 LX7 C7 O SING N N 3 LX7 C7 F SING N N 4 LX7 O C2 SING N N 5 LX7 C1 C2 DOUB Y N 6 LX7 C1 C SING Y N 7 LX7 C2 C3 SING Y N 8 LX7 C C5 DOUB Y N 9 LX7 C3 C4 DOUB Y N 10 LX7 C5 C4 SING Y N 11 LX7 C5 N SING N N 12 LX7 N C6 SING N N 13 LX7 S C6 DOUB N N 14 LX7 C6 N1 SING N N 15 LX7 N1 H1 SING N N 16 LX7 N1 H2 SING N N 17 LX7 C4 H3 SING N N 18 LX7 N H4 SING N N 19 LX7 C H5 SING N N 20 LX7 C1 H6 SING N N 21 LX7 C3 H7 SING N N 22 # # 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 LX7 InChI InChI 1.03 "InChI=1S/C8H7F3N2OS/c9-8(10,11)14-6-3-1-5(2-4-6)13-7(12)15/h1-4H,(H3,12,13,15)" LX7 InChIKey InChI 1.03 UCOXNOVULREFCO-UHFFFAOYSA-N LX7 SMILES_CANONICAL CACTVS 3.385 "NC(=S)Nc1ccc(OC(F)(F)F)cc1" LX7 SMILES CACTVS 3.385 "NC(=S)Nc1ccc(OC(F)(F)F)cc1" LX7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC(=S)N)OC(F)(F)F" LX7 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC(=S)N)OC(F)(F)F" # _pdbx_chem_comp_identifier.comp_id LX7 _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 "1-[4-(trifluoromethyloxy)phenyl]thiourea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LX7 "Create component" 2019-03-15 RCSB LX7 "Initial release" 2020-04-29 RCSB ##