data_6UH # _chem_comp.id 6UH _chem_comp.name "1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 F3 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-27 _chem_comp.pdbx_modified_date 2016-12-22 _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 375.344 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6UH _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 5KML _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 6UH C2 C1 C 0 1 Y N N -16.618 -0.796 -24.604 -3.626 0.355 0.055 C2 6UH 1 6UH C3 C2 C 0 1 Y N N -17.890 -1.285 -24.024 -3.449 -1.114 0.163 C3 6UH 2 6UH C5 C3 C 0 1 Y N N -20.288 -1.510 -24.105 -2.070 -3.065 -0.070 C5 6UH 3 6UH C7 C4 C 0 1 Y N N -19.079 -2.382 -22.229 -4.334 -3.282 0.693 C7 6UH 4 6UH C9 C5 C 0 1 Y N N -15.352 -1.476 -24.672 -2.623 1.397 0.322 C9 6UH 5 6UH C10 C6 C 0 1 N N N -15.741 -3.895 -24.830 -0.285 1.408 -0.151 C10 6UH 6 6UH C11 C7 C 0 1 N N N -16.127 -6.306 -24.597 2.076 1.335 -0.747 C11 6UH 7 6UH C12 C8 C 0 1 Y N N -17.070 -6.836 -23.538 3.388 0.981 -0.094 C12 6UH 8 6UH C13 C9 C 0 1 Y N N -17.591 -5.980 -22.569 4.214 1.982 0.384 C13 6UH 9 6UH C15 C10 C 0 1 Y N N -18.966 -7.735 -21.697 5.794 0.333 1.104 C15 6UH 10 6UH C18 C11 C 0 1 N N N -16.939 -9.191 -24.536 2.859 -1.434 -0.483 C18 6UH 11 6UH F2 F1 F 0 1 N N N -17.539 -10.354 -24.475 3.448 -2.680 -0.243 F2 6UH 12 6UH F F2 F 0 1 N N N -17.105 -8.837 -25.790 2.664 -1.267 -1.858 F 6UH 13 6UH F1 F3 F 0 1 N N N -15.642 -9.442 -24.345 1.625 -1.367 0.174 F1 6UH 14 6UH C17 C12 C 0 1 Y N N -17.492 -8.176 -23.562 3.762 -0.343 0.032 C17 6UH 15 6UH C16 C13 C 0 1 Y N N -18.447 -8.608 -22.643 4.965 -0.667 0.631 C16 6UH 16 6UH C14 C14 C 0 1 Y N N -18.531 -6.427 -21.655 5.416 1.658 0.983 C14 6UH 17 6UH N2 N1 N 0 1 N N N -15.479 -5.061 -24.215 0.987 1.151 0.214 N2 6UH 18 6UH O1 O1 O 0 1 N N N -16.403 -3.813 -25.859 -0.528 1.793 -1.278 O1 6UH 19 6UH N1 N2 N 0 1 N N N -15.215 -2.781 -24.217 -1.288 1.239 0.734 N1 6UH 20 6UH C1 C15 C 0 1 Y N N -14.501 -0.546 -25.225 -3.299 2.548 0.074 C1 6UH 21 6UH C C16 C 0 1 N N N -13.070 -0.558 -25.596 -2.757 3.950 0.188 C 6UH 22 6UH N N3 N 0 1 Y N N -16.537 0.425 -25.078 -4.709 1.002 -0.304 N 6UH 23 6UH O O2 O 0 1 Y N N -15.174 0.600 -25.474 -4.541 2.197 -0.291 O 6UH 24 6UH C8 C17 C 0 1 Y N N -17.890 -1.952 -22.798 -4.504 -1.916 0.594 C8 6UH 25 6UH C6 C18 C 0 1 Y N N -20.277 -2.163 -22.880 -3.118 -3.855 0.364 C6 6UH 26 6UH C4 C19 C 0 1 Y N N -19.102 -1.070 -24.672 -2.229 -1.698 -0.172 C4 6UH 27 6UH H1 H1 H 0 1 N N N -21.224 -1.344 -24.618 -1.123 -3.518 -0.326 H1 6UH 28 6UH H2 H2 H 0 1 N N N -19.068 -2.889 -21.275 -5.150 -3.904 1.028 H2 6UH 29 6UH H3 H3 H 0 1 N N N -16.699 -6.133 -25.520 2.102 2.375 -1.073 H3 6UH 30 6UH H4 H4 H 0 1 N N N -15.350 -7.062 -24.783 1.914 0.688 -1.609 H4 6UH 31 6UH H5 H5 H 0 1 N N N -17.257 -4.954 -22.530 3.919 3.016 0.289 H5 6UH 32 6UH H6 H6 H 0 1 N N N -19.710 -8.080 -20.994 6.733 0.080 1.572 H6 6UH 33 6UH H7 H7 H 0 1 N N N -18.787 -9.633 -22.667 5.258 -1.702 0.729 H7 6UH 34 6UH H8 H8 H 0 1 N N N -18.923 -5.751 -20.909 6.062 2.439 1.356 H8 6UH 35 6UH H9 H9 H 0 1 N N N -14.815 -5.073 -23.468 1.180 0.843 1.114 H9 6UH 36 6UH H10 H10 H 0 1 N N N -14.692 -2.922 -23.376 -1.088 1.008 1.655 H10 6UH 37 6UH H11 H11 H 0 1 N N N -12.795 0.415 -26.029 -2.377 4.272 -0.782 H11 6UH 38 6UH H12 H12 H 0 1 N N N -12.461 -0.745 -24.700 -3.554 4.622 0.507 H12 6UH 39 6UH H13 H13 H 0 1 N N N -12.890 -1.353 -26.335 -1.950 3.970 0.919 H13 6UH 40 6UH H14 H14 H 0 1 N N N -16.956 -2.135 -22.288 -5.453 -1.469 0.851 H14 6UH 41 6UH H15 H15 H 0 1 N N N -21.203 -2.499 -22.437 -2.988 -4.924 0.447 H15 6UH 42 6UH H16 H16 H 0 1 N N N -19.119 -0.557 -25.622 -1.410 -1.082 -0.512 H16 6UH 43 # 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 6UH O1 C10 DOUB N N 1 6UH F C18 SING N N 2 6UH C C1 SING N N 3 6UH O C1 SING Y N 4 6UH O N SING Y N 5 6UH C1 C9 DOUB Y N 6 6UH N C2 DOUB Y N 7 6UH C10 N1 SING N N 8 6UH C10 N2 SING N N 9 6UH C4 C5 DOUB Y N 10 6UH C4 C3 SING Y N 11 6UH C9 C2 SING Y N 12 6UH C9 N1 SING N N 13 6UH C2 C3 SING N N 14 6UH C11 N2 SING N N 15 6UH C11 C12 SING N N 16 6UH C18 F2 SING N N 17 6UH C18 F1 SING N N 18 6UH C18 C17 SING N N 19 6UH C5 C6 SING Y N 20 6UH C3 C8 DOUB Y N 21 6UH C17 C12 DOUB Y N 22 6UH C17 C16 SING Y N 23 6UH C12 C13 SING Y N 24 6UH C6 C7 DOUB Y N 25 6UH C8 C7 SING Y N 26 6UH C16 C15 DOUB Y N 27 6UH C13 C14 DOUB Y N 28 6UH C15 C14 SING Y N 29 6UH C5 H1 SING N N 30 6UH C7 H2 SING N N 31 6UH C11 H3 SING N N 32 6UH C11 H4 SING N N 33 6UH C13 H5 SING N N 34 6UH C15 H6 SING N N 35 6UH C16 H7 SING N N 36 6UH C14 H8 SING N N 37 6UH N2 H9 SING N N 38 6UH N1 H10 SING N N 39 6UH C H11 SING N N 40 6UH C H12 SING N N 41 6UH C H13 SING N N 42 6UH C8 H14 SING N N 43 6UH C6 H15 SING N N 44 6UH C4 H16 SING N N 45 # 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 6UH InChI InChI 1.03 "InChI=1S/C19H16F3N3O2/c1-12-16(17(25-27-12)13-7-3-2-4-8-13)24-18(26)23-11-14-9-5-6-10-15(14)19(20,21)22/h2-10H,11H2,1H3,(H2,23,24,26)" 6UH InChIKey InChI 1.03 JOPADRLBMVFGBD-UHFFFAOYSA-N 6UH SMILES_CANONICAL CACTVS 3.385 "Cc1onc(c1NC(=O)NCc2ccccc2C(F)(F)F)c3ccccc3" 6UH SMILES CACTVS 3.385 "Cc1onc(c1NC(=O)NCc2ccccc2C(F)(F)F)c3ccccc3" 6UH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(c(no1)c2ccccc2)NC(=O)NCc3ccccc3C(F)(F)F" 6UH SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c(c(no1)c2ccccc2)NC(=O)NCc3ccccc3C(F)(F)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 6UH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6UH "Create component" 2016-06-27 RCSB 6UH "Initial release" 2016-12-28 RCSB #