data_EHW # _chem_comp.id EHW _chem_comp.name "4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-1,2-oxazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 F N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-23 _chem_comp.pdbx_modified_date 2019-06-21 _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 322.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EHW _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 6G2F _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 EHW C4 C1 C 0 1 Y N N -0.398 8.500 -19.629 1.780 0.465 -1.088 C4 EHW 1 EHW C5 C2 C 0 1 Y N N -1.391 9.514 -19.625 1.511 0.279 0.272 C5 EHW 2 EHW C6 C3 C 0 1 Y N N -0.972 10.872 -19.673 2.475 -0.338 1.106 C6 EHW 3 EHW C8 C4 C 0 1 Y N N -3.150 11.630 -19.724 1.087 -0.136 2.956 C8 EHW 4 EHW C10 C5 C 0 1 Y N N -2.800 9.273 -19.658 0.245 0.709 0.869 C10 EHW 5 EHW C17 C6 C 0 1 Y N N -4.516 7.583 -21.911 -2.297 -0.677 -0.368 C17 EHW 6 EHW C21 C7 C 0 1 Y N N -3.702 8.060 -22.986 -1.537 -1.819 -0.753 C21 EHW 7 EHW C22 C8 C 0 1 N N N -7.110 7.140 -21.888 -4.636 -0.456 0.677 C22 EHW 8 EHW C1 C9 C 0 1 Y N N 0.929 8.815 -19.610 2.973 0.050 -1.601 C1 EHW 9 EHW C11 C10 C 0 1 Y N N -3.358 7.904 -19.619 -0.802 1.355 0.064 C11 EHW 10 EHW C12 C11 C 0 1 Y N N -4.101 7.205 -20.551 -1.924 0.753 -0.484 C12 EHW 11 EHW C14 C12 C 0 1 Y N N -3.978 5.943 -18.831 -1.988 2.847 -1.031 C14 EHW 12 EHW C16 C13 C 0 1 N N N -2.655 7.328 -17.214 0.094 3.731 0.060 C16 EHW 13 EHW C18 C14 C 0 1 Y N N -5.786 7.546 -22.422 -3.455 -1.211 0.126 C18 EHW 14 EHW C2 C15 C 0 1 Y N N 1.301 10.143 -19.598 3.927 -0.559 -0.785 C2 EHW 15 EHW C23 C16 C 0 1 N N N -2.232 8.325 -23.013 -0.163 -1.824 -1.371 C23 EHW 16 EHW C3 C17 C 0 1 Y N N 0.411 11.171 -19.637 3.693 -0.754 0.544 C3 EHW 17 EHW C9 C18 C 0 1 Y N N -3.666 10.342 -19.725 0.074 0.477 2.236 C9 EHW 18 EHW F24 F1 F 0 1 N N N 2.630 10.426 -19.521 5.101 -0.961 -1.320 F24 EHW 19 EHW N13 N1 N 0 1 Y N N -4.465 5.965 -20.051 -2.610 1.704 -1.139 N13 EHW 20 EHW N15 N2 N 0 1 Y N N -3.274 7.058 -18.508 -0.871 2.686 -0.293 N15 EHW 21 EHW N20 N3 N 0 1 Y N N -4.420 8.313 -24.042 -2.266 -2.855 -0.463 N20 EHW 22 EHW N7 N4 N 0 1 Y N N -1.859 11.924 -19.680 2.216 -0.514 2.406 N7 EHW 23 EHW O19 O1 O 0 1 Y N N -5.761 7.970 -23.699 -3.327 -2.541 0.023 O19 EHW 24 EHW H1 H1 H 0 1 N N N -0.698 7.463 -19.647 1.046 0.931 -1.728 H1 EHW 25 EHW H2 H2 H 0 1 N N N -3.851 12.451 -19.762 0.941 -0.308 4.012 H2 EHW 26 EHW H3 H3 H 0 1 N N N -7.875 7.264 -22.669 -5.292 -0.160 -0.141 H3 EHW 27 EHW H4 H4 H 0 1 N N N -7.072 6.086 -21.576 -5.185 -1.094 1.370 H4 EHW 28 EHW H5 H5 H 0 1 N N N -7.365 7.770 -21.023 -4.287 0.433 1.202 H5 EHW 29 EHW H6 H6 H 0 1 N N N 1.677 8.036 -19.604 3.182 0.193 -2.651 H6 EHW 30 EHW H7 H7 H 0 1 N N N -4.124 5.117 -18.150 -2.322 3.780 -1.461 H7 EHW 31 EHW H8 H8 H 0 1 N N N -2.765 6.448 -16.563 0.866 3.787 -0.707 H8 EHW 32 EHW H9 H9 H 0 1 N N N -1.586 7.546 -17.357 -0.419 4.690 0.131 H9 EHW 33 EHW H10 H10 H 0 1 N N N -3.146 8.194 -16.746 0.552 3.492 1.020 H10 EHW 34 EHW H11 H11 H 0 1 N N N -1.949 8.726 -23.997 0.589 -1.887 -0.585 H11 EHW 35 EHW H12 H12 H 0 1 N N N -1.977 9.056 -22.232 -0.067 -2.683 -2.035 H12 EHW 36 EHW H13 H13 H 0 1 N N N -1.687 7.387 -22.829 -0.018 -0.906 -1.941 H13 EHW 37 EHW H14 H14 H 0 1 N N N 0.753 12.195 -19.640 4.442 -1.227 1.163 H14 EHW 38 EHW H15 H15 H 0 1 N N N -4.732 10.180 -19.778 -0.841 0.773 2.728 H15 EHW 39 # # 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 EHW N20 O19 SING Y N 1 EHW N20 C21 DOUB Y N 2 EHW O19 C18 SING Y N 3 EHW C23 C21 SING N N 4 EHW C21 C17 SING Y N 5 EHW C18 C17 DOUB Y N 6 EHW C18 C22 SING N N 7 EHW C17 C12 SING N N 8 EHW C12 N13 SING Y N 9 EHW C12 C11 DOUB Y N 10 EHW N13 C14 DOUB Y N 11 EHW C9 C8 DOUB Y N 12 EHW C9 C10 SING Y N 13 EHW C8 N7 SING Y N 14 EHW N7 C6 DOUB Y N 15 EHW C6 C3 SING Y N 16 EHW C6 C5 SING Y N 17 EHW C10 C5 DOUB Y N 18 EHW C10 C11 SING N N 19 EHW C3 C2 DOUB Y N 20 EHW C4 C5 SING Y N 21 EHW C4 C1 DOUB Y N 22 EHW C11 N15 SING Y N 23 EHW C1 C2 SING Y N 24 EHW C2 F24 SING N N 25 EHW C14 N15 SING Y N 26 EHW N15 C16 SING N N 27 EHW C4 H1 SING N N 28 EHW C8 H2 SING N N 29 EHW C22 H3 SING N N 30 EHW C22 H4 SING N N 31 EHW C22 H5 SING N N 32 EHW C1 H6 SING N N 33 EHW C14 H7 SING N N 34 EHW C16 H8 SING N N 35 EHW C16 H9 SING N N 36 EHW C16 H10 SING N N 37 EHW C23 H11 SING N N 38 EHW C23 H12 SING N N 39 EHW C23 H13 SING N N 40 EHW C3 H14 SING N N 41 EHW C9 H15 SING N N 42 # # 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 EHW InChI InChI 1.03 "InChI=1S/C18H15FN4O/c1-10-16(11(2)24-22-10)17-18(23(3)9-21-17)14-6-7-20-15-8-12(19)4-5-13(14)15/h4-9H,1-3H3" EHW InChIKey InChI 1.03 FOQLCYIBXICLES-UHFFFAOYSA-N EHW SMILES_CANONICAL CACTVS 3.385 "Cn1cnc(c1c2ccnc3cc(F)ccc23)c4c(C)onc4C" EHW SMILES CACTVS 3.385 "Cn1cnc(c1c2ccnc3cc(F)ccc23)c4c(C)onc4C" EHW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)c2c(n(cn2)C)c3ccnc4c3ccc(c4)F" EHW SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)c2c(n(cn2)C)c3ccnc4c3ccc(c4)F" # _pdbx_chem_comp_identifier.comp_id EHW _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 "4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-1,2-oxazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EHW "Create component" 2018-03-23 RCSB EHW "Initial release" 2019-06-26 RCSB ##