data_KXT # _chem_comp.id KXT _chem_comp.name "2,6-diphenylimidazo[1,2-a]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-03 _chem_comp.pdbx_modified_date 2020-04-17 _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 270.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KXT _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 6S6W _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 KXT C02 C1 C 0 1 Y N N 20.506 12.316 10.567 2.243 -0.133 0.011 C02 KXT 1 KXT C03 C2 C 0 1 Y N N 21.773 11.915 10.984 1.243 0.785 -0.102 C03 KXT 2 KXT C05 C3 C 0 1 Y N N 22.694 9.653 11.498 -1.239 0.511 -0.061 C05 KXT 3 KXT C06 C4 C 0 1 Y N N 22.415 8.287 11.561 -2.251 -0.391 0.055 C06 KXT 4 KXT C07 C5 C 0 1 Y N N 21.135 7.840 11.230 -1.960 -1.765 0.228 C07 KXT 5 KXT C08 C6 C 0 1 Y N N 20.189 8.782 10.850 -0.666 -2.174 0.277 C08 KXT 6 KXT C09 C7 C 0 1 Y N N 20.539 10.154 10.807 0.370 -1.223 0.162 C09 KXT 7 KXT C10 C8 C 0 1 Y N N 20.082 13.609 10.303 3.698 0.159 -0.030 C10 KXT 8 KXT C11 C9 C 0 1 Y N N 19.390 14.322 11.267 4.622 -0.876 0.098 C11 KXT 9 KXT C12 C10 C 0 1 Y N N 18.966 15.613 11.004 5.974 -0.599 0.060 C12 KXT 10 KXT C13 C11 C 0 1 Y N N 19.235 16.191 9.774 6.411 0.702 -0.105 C13 KXT 11 KXT C14 C12 C 0 1 Y N N 19.926 15.478 8.808 5.498 1.734 -0.233 C14 KXT 12 KXT C15 C13 C 0 1 Y N N 20.350 14.186 9.072 4.144 1.468 -0.202 C15 KXT 13 KXT C16 C14 C 0 1 Y N N 23.371 7.360 11.943 -3.662 0.066 -0.000 C16 KXT 14 KXT C17 C15 C 0 1 Y N N 23.606 7.125 13.288 -4.487 -0.336 -1.049 C17 KXT 15 KXT C18 C16 C 0 1 Y N N 24.559 6.197 13.673 -5.798 0.091 -1.095 C18 KXT 16 KXT C19 C17 C 0 1 Y N N 25.277 5.502 12.713 -6.294 0.918 -0.102 C19 KXT 17 KXT C20 C18 C 0 1 Y N N 25.041 5.736 11.369 -5.479 1.320 0.941 C20 KXT 18 KXT C21 C19 C 0 1 Y N N 24.087 6.664 10.982 -4.168 0.894 1.000 C21 KXT 19 KXT N01 N1 N 0 1 Y N N 19.767 11.223 10.465 1.689 -1.344 0.171 N01 KXT 20 KXT N04 N2 N 0 1 Y N N 21.736 10.553 11.119 0.061 0.102 -0.013 N04 KXT 21 KXT H031 H1 H 0 0 N N N 22.623 12.556 11.166 1.360 1.850 -0.237 H031 KXT 22 KXT H051 H2 H 0 0 N N N 23.683 10.005 11.753 -1.467 1.558 -0.193 H051 KXT 23 KXT H071 H3 H 0 0 N N N 20.887 6.790 11.268 -2.761 -2.483 0.321 H071 KXT 24 KXT H081 H4 H 0 0 N N N 19.189 8.470 10.588 -0.432 -3.220 0.409 H081 KXT 25 KXT H111 H5 H 0 0 N N N 19.181 13.870 12.225 4.282 -1.893 0.228 H111 KXT 26 KXT H121 H6 H 0 0 N N N 18.426 16.169 11.756 6.691 -1.401 0.160 H121 KXT 27 KXT H131 H7 H 0 0 N N N 18.906 17.199 9.568 7.470 0.915 -0.134 H131 KXT 28 KXT H141 H8 H 0 0 N N N 20.134 15.929 7.849 5.845 2.748 -0.365 H141 KXT 29 KXT H151 H9 H 0 0 N N N 20.889 13.629 8.320 3.432 2.273 -0.301 H151 KXT 30 KXT H171 H10 H 0 0 N N N 23.046 7.666 14.036 -4.101 -0.981 -1.824 H171 KXT 31 KXT H181 H11 H 0 0 N N N 24.743 6.015 14.722 -6.439 -0.219 -1.907 H181 KXT 32 KXT H191 H12 H 0 0 N N N 26.020 4.778 13.013 -7.321 1.251 -0.142 H191 KXT 33 KXT H201 H13 H 0 0 N N N 25.601 5.195 10.621 -5.872 1.966 1.713 H201 KXT 34 KXT H211 H14 H 0 0 N N N 23.902 6.844 9.933 -3.533 1.208 1.815 H211 KXT 35 # # 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 KXT C14 C15 DOUB Y N 1 KXT C14 C13 SING Y N 2 KXT C15 C10 SING Y N 3 KXT C13 C12 DOUB Y N 4 KXT C10 C02 SING N N 5 KXT C10 C11 DOUB Y N 6 KXT N01 C02 SING Y N 7 KXT N01 C09 DOUB Y N 8 KXT C02 C03 DOUB Y N 9 KXT C09 C08 SING Y N 10 KXT C09 N04 SING Y N 11 KXT C08 C07 DOUB Y N 12 KXT C21 C20 DOUB Y N 13 KXT C21 C16 SING Y N 14 KXT C03 N04 SING Y N 15 KXT C12 C11 SING Y N 16 KXT N04 C05 SING Y N 17 KXT C07 C06 SING Y N 18 KXT C20 C19 SING Y N 19 KXT C05 C06 DOUB Y N 20 KXT C06 C16 SING N N 21 KXT C16 C17 DOUB Y N 22 KXT C19 C18 DOUB Y N 23 KXT C17 C18 SING Y N 24 KXT C03 H031 SING N N 25 KXT C05 H051 SING N N 26 KXT C07 H071 SING N N 27 KXT C08 H081 SING N N 28 KXT C11 H111 SING N N 29 KXT C12 H121 SING N N 30 KXT C13 H131 SING N N 31 KXT C14 H141 SING N N 32 KXT C15 H151 SING N N 33 KXT C17 H171 SING N N 34 KXT C18 H181 SING N N 35 KXT C19 H191 SING N N 36 KXT C20 H201 SING N N 37 KXT C21 H211 SING N N 38 # # 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 KXT InChI InChI 1.03 "InChI=1S/C19H14N2/c1-3-7-15(8-4-1)17-11-12-19-20-18(14-21(19)13-17)16-9-5-2-6-10-16/h1-14H" KXT InChIKey InChI 1.03 LETMYYZWCFHZLY-UHFFFAOYSA-N KXT SMILES_CANONICAL CACTVS 3.385 "c1ccc(cc1)c2ccc3nc(cn3c2)c4ccccc4" KXT SMILES CACTVS 3.385 "c1ccc(cc1)c2ccc3nc(cn3c2)c4ccccc4" KXT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc3nc(cn3c2)c4ccccc4" KXT SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc3nc(cn3c2)c4ccccc4" # _pdbx_chem_comp_identifier.comp_id KXT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2,6-diphenylimidazo[1,2-a]pyridine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KXT "Create component" 2019-07-03 EBI KXT "Initial release" 2020-04-22 RCSB ##