data_LV4 # _chem_comp.id LV4 _chem_comp.name "1-[2-(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 2019-07-05 _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 LV4 _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 5QPP _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 LV4 N1 N1 N 0 1 N N N -7.046 -7.501 -18.825 3.338 2.245 0.501 N1 LV4 1 LV4 C4 C1 C 0 1 Y N N -5.152 -9.943 -16.780 0.821 -0.350 0.506 C4 LV4 2 LV4 C5 C2 C 0 1 Y N N -5.536 -11.276 -16.540 1.537 -1.537 0.547 C5 LV4 3 LV4 C6 C3 C 0 1 N N N -6.542 -8.065 -17.670 2.665 1.121 0.183 C6 LV4 4 LV4 C7 C4 C 0 1 N N N -2.566 -7.778 -16.624 -2.643 0.689 -0.127 C7 LV4 5 LV4 N N2 N 0 1 N N N -5.725 -9.187 -17.844 1.467 0.869 0.748 N LV4 6 LV4 C C5 C 0 1 Y N N -4.941 -12.014 -15.516 0.898 -2.738 0.302 C LV4 7 LV4 O O1 O 0 1 N N N -3.757 -8.058 -16.078 -1.250 0.788 0.175 O LV4 8 LV4 C1 C6 C 0 1 Y N N -3.972 -11.423 -14.724 -0.454 -2.760 0.016 C1 LV4 9 LV4 C2 C7 C 0 1 Y N N -3.576 -10.085 -14.923 -1.175 -1.580 -0.027 C2 LV4 10 LV4 C3 C8 C 0 1 Y N N -4.140 -9.361 -15.936 -0.542 -0.372 0.217 C3 LV4 11 LV4 F F1 F 0 1 N N N -2.408 -6.442 -16.568 -3.274 -0.101 0.840 F LV4 12 LV4 F1 F2 F 0 1 N N N -1.586 -8.261 -15.957 -3.212 1.967 -0.129 F1 LV4 13 LV4 F2 F3 F 0 1 N N N -2.480 -8.145 -17.875 -2.806 0.103 -1.387 F2 LV4 14 LV4 S S1 S 0 1 N N N -6.849 -7.406 -16.157 3.331 0.014 -0.940 S LV4 15 LV4 H1 H1 H 0 1 N N N -7.611 -6.677 -18.774 4.199 2.426 0.094 H1 LV4 16 LV4 H2 H2 H 0 1 N N N -6.846 -7.916 -19.713 2.958 2.874 1.134 H2 LV4 17 LV4 H3 H3 H 0 1 N N N -6.298 -11.732 -17.154 2.593 -1.523 0.770 H3 LV4 18 LV4 H4 H4 H 0 1 N N N -5.529 -9.479 -18.780 1.053 1.533 1.322 H4 LV4 19 LV4 H5 H5 H 0 1 N N N -5.234 -13.039 -15.343 1.456 -3.662 0.335 H5 LV4 20 LV4 H6 H6 H 0 1 N N N -3.509 -11.999 -13.937 -0.949 -3.700 -0.176 H6 LV4 21 LV4 H7 H7 H 0 1 N N N -2.833 -9.636 -14.281 -2.231 -1.600 -0.252 H7 LV4 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 LV4 N1 C6 SING N N 1 LV4 F2 C7 SING N N 2 LV4 N C6 SING N N 3 LV4 N C4 SING N N 4 LV4 C6 S DOUB N N 5 LV4 C4 C5 DOUB Y N 6 LV4 C4 C3 SING Y N 7 LV4 C7 F SING N N 8 LV4 C7 O SING N N 9 LV4 C7 F1 SING N N 10 LV4 C5 C SING Y N 11 LV4 O C3 SING N N 12 LV4 C3 C2 DOUB Y N 13 LV4 C C1 DOUB Y N 14 LV4 C2 C1 SING Y N 15 LV4 N1 H1 SING N N 16 LV4 N1 H2 SING N N 17 LV4 C5 H3 SING N N 18 LV4 N H4 SING N N 19 LV4 C H5 SING N N 20 LV4 C1 H6 SING N N 21 LV4 C2 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 LV4 InChI InChI 1.03 "InChI=1S/C8H7F3N2OS/c9-8(10,11)14-6-4-2-1-3-5(6)13-7(12)15/h1-4H,(H3,12,13,15)" LV4 InChIKey InChI 1.03 HYKOSRYWIURWQI-UHFFFAOYSA-N LV4 SMILES_CANONICAL CACTVS 3.385 "NC(=S)Nc1ccccc1OC(F)(F)F" LV4 SMILES CACTVS 3.385 "NC(=S)Nc1ccccc1OC(F)(F)F" LV4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)NC(=S)N)OC(F)(F)F" LV4 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)NC(=S)N)OC(F)(F)F" # _pdbx_chem_comp_identifier.comp_id LV4 _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-[2-(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 LV4 "Create component" 2019-03-15 RCSB LV4 "Initial release" 2019-07-10 RCSB ##