data_KKQ # _chem_comp.id KKQ _chem_comp.name "[4-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H22 Br 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 2019-06-03 _chem_comp.pdbx_modified_date 2019-08-02 _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 493.371 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KKQ _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 6RV3 _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 KKQ C1 C1 C 0 1 N N N -2.984 -43.824 34.524 2.424 -0.417 0.633 C1 KKQ 1 KKQ C2 C2 C 0 1 N N N -2.787 -44.039 33.019 1.736 0.550 -0.336 C2 KKQ 2 KKQ C3 C3 C 0 1 N N N -4.737 -45.589 33.009 0.743 -1.280 -1.581 C3 KKQ 3 KKQ C4 C4 C 0 1 N N N -4.956 -45.306 34.505 1.391 -2.322 -0.663 C4 KKQ 4 KKQ C5 C5 C 0 1 N N N -2.443 -46.449 32.835 -0.289 0.910 -1.613 C5 KKQ 5 KKQ C6 C6 C 0 1 Y N N -1.722 -46.941 31.596 -0.744 2.043 -0.728 C6 KKQ 6 KKQ C7 C7 C 0 1 Y N N -0.248 -46.984 31.370 -1.891 2.086 0.005 C7 KKQ 7 KKQ C8 C8 C 0 1 Y N N -1.310 -47.911 29.665 -0.847 3.959 0.355 C8 KKQ 8 KKQ C9 C9 C 0 1 Y N N -1.630 -48.539 28.457 -0.403 5.235 0.759 C9 KKQ 9 KKQ C10 C10 C 0 1 Y N N -2.961 -48.812 28.147 0.778 5.713 0.281 C10 KKQ 10 KKQ C11 C11 C 0 1 Y N N -3.956 -48.421 29.037 1.537 4.930 -0.605 C11 KKQ 11 KKQ C14 C12 C 0 1 Y N N 2.128 -46.312 31.531 -2.539 -0.321 0.064 C14 KKQ 12 KKQ C15 C13 C 0 1 Y N N 3.226 -45.778 32.199 -3.500 -1.310 0.129 C15 KKQ 13 KKQ C18 C14 C 0 1 Y N N 0.759 -45.963 33.489 -4.271 1.354 0.149 C18 KKQ 14 KKQ C19 C15 C 0 1 N N N -5.146 -42.924 35.248 3.771 -2.342 -0.071 C19 KKQ 15 KKQ C20 C16 C 0 1 Y N N -6.628 -42.987 35.553 4.969 -1.675 0.477 C20 KKQ 16 KKQ C21 C17 C 0 1 Y N N -7.563 -43.046 34.510 4.970 -1.201 1.791 C21 KKQ 17 KKQ C22 C18 C 0 1 Y N N -8.931 -43.043 34.789 6.092 -0.580 2.296 C22 KKQ 18 KKQ C24 C19 C 0 1 Y N N -8.444 -42.855 37.154 7.228 -0.893 0.205 C24 KKQ 19 KKQ C25 C20 C 0 1 Y N N -7.077 -42.867 36.873 6.110 -1.519 -0.316 C25 KKQ 20 KKQ N1 N1 N 0 1 N N N -3.352 -45.324 32.551 0.485 -0.052 -0.817 N1 KKQ 21 KKQ N2 N2 N 0 1 N N N -4.423 -43.962 34.774 2.576 -1.719 -0.035 N2 KKQ 22 KKQ N3 N3 N 0 1 Y N N -0.101 -47.580 30.170 -1.932 3.260 0.655 N3 KKQ 23 KKQ N4 N4 N 0 1 Y N N -2.286 -47.541 30.529 -0.081 3.217 -0.507 N4 KKQ 24 KKQ C12 C21 C 0 1 Y N N -3.582 -47.765 30.213 1.102 3.708 -0.978 C12 KKQ 25 KKQ C13 C22 C 0 1 Y N N 0.890 -46.427 32.172 -2.920 1.019 0.074 C13 KKQ 26 KKQ C16 C23 C 0 1 Y N N 3.105 -45.341 33.515 -4.840 -0.972 0.203 C16 KKQ 27 KKQ C17 C24 C 0 1 Y N N 1.866 -45.431 34.162 -5.224 0.358 0.213 C17 KKQ 28 KKQ BR1 BR1 BR 0 0 N N N 4.643 -44.645 34.377 -6.151 -2.332 0.290 BR1 KKQ 29 KKQ C23 C25 C 0 1 Y N N -9.366 -42.930 36.110 7.217 -0.423 1.505 C23 KKQ 30 KKQ O1 O1 O 0 1 N N N -4.620 -41.840 35.464 3.862 -3.454 -0.554 O1 KKQ 31 KKQ F1 F1 F 0 1 N N N -6.206 -42.785 37.895 6.121 -1.978 -1.586 F1 KKQ 32 KKQ H1 H1 H 0 1 N N N -2.424 -44.580 35.093 3.405 -0.028 0.905 H1 KKQ 33 KKQ H2 H2 H 0 1 N N N -2.642 -42.820 34.813 1.816 -0.535 1.531 H2 KKQ 34 KKQ H3 H3 H 0 1 N N N -1.709 -44.027 32.799 1.515 1.485 0.179 H3 KKQ 35 KKQ H4 H4 H 0 1 N N N -3.281 -43.219 32.478 2.394 0.747 -1.182 H4 KKQ 36 KKQ H5 H5 H 0 1 N N N -5.422 -44.952 32.431 1.416 -1.058 -2.410 H5 KKQ 37 KKQ H6 H6 H 0 1 N N N -4.970 -46.647 32.817 -0.197 -1.671 -1.970 H6 KKQ 38 KKQ H7 H7 H 0 1 N N N -6.030 -45.340 34.742 0.681 -2.622 0.108 H7 KKQ 39 KKQ H8 H8 H 0 1 N N N -4.422 -46.052 35.112 1.689 -3.191 -1.248 H8 KKQ 40 KKQ H9 H9 H 0 1 N N N -3.030 -47.279 33.254 -1.159 0.411 -2.040 H9 KKQ 41 KKQ H10 H10 H 0 1 N N N -1.695 -46.120 33.571 0.335 1.304 -2.415 H10 KKQ 42 KKQ H11 H11 H 0 1 N N N -0.847 -48.812 27.765 -0.995 5.828 1.440 H11 KKQ 43 KKQ H12 H12 H 0 1 N N N -3.216 -49.320 27.229 1.130 6.688 0.582 H12 KKQ 44 KKQ H13 H13 H 0 1 N N N -4.996 -48.620 28.824 2.475 5.306 -0.985 H13 KKQ 45 KKQ H14 H14 H 0 1 N N N 2.233 -46.641 30.508 -1.493 -0.586 0.011 H14 KKQ 46 KKQ H15 H15 H 0 1 N N N 4.177 -45.702 31.693 -3.205 -2.349 0.122 H15 KKQ 47 KKQ H16 H16 H 0 1 N N N -0.199 -46.016 33.986 -4.571 2.391 0.157 H16 KKQ 48 KKQ H17 H17 H 0 1 N N N -7.223 -43.094 33.486 4.093 -1.322 2.410 H17 KKQ 49 KKQ H18 H18 H 0 1 N N N -9.649 -43.128 33.987 6.093 -0.213 3.312 H18 KKQ 50 KKQ H19 H19 H 0 1 N N N -8.787 -42.788 38.176 8.111 -0.771 -0.404 H19 KKQ 51 KKQ H21 H21 H 0 1 N N N -4.352 -47.426 30.891 1.696 3.114 -1.656 H21 KKQ 52 KKQ H22 H22 H 0 1 N N N 1.764 -45.090 35.182 -6.271 0.616 0.272 H22 KKQ 53 KKQ H23 H23 H 0 1 N N N -10.424 -42.900 36.326 8.093 0.065 1.907 H23 KKQ 54 # # 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 KKQ C10 C9 DOUB Y N 1 KKQ C10 C11 SING Y N 2 KKQ C9 C8 SING Y N 3 KKQ C11 C12 DOUB Y N 4 KKQ C8 N3 DOUB Y N 5 KKQ C8 N4 SING Y N 6 KKQ N3 C7 SING Y N 7 KKQ C12 N4 SING Y N 8 KKQ N4 C6 SING Y N 9 KKQ C7 C6 DOUB Y N 10 KKQ C7 C13 SING N N 11 KKQ C14 C13 DOUB Y N 12 KKQ C14 C15 SING Y N 13 KKQ C6 C5 SING N N 14 KKQ C13 C18 SING Y N 15 KKQ C15 C16 DOUB Y N 16 KKQ N1 C5 SING N N 17 KKQ N1 C3 SING N N 18 KKQ N1 C2 SING N N 19 KKQ C3 C4 SING N N 20 KKQ C2 C1 SING N N 21 KKQ C18 C17 DOUB Y N 22 KKQ C16 C17 SING Y N 23 KKQ C16 BR1 SING N N 24 KKQ C4 N2 SING N N 25 KKQ C21 C22 DOUB Y N 26 KKQ C21 C20 SING Y N 27 KKQ C1 N2 SING N N 28 KKQ N2 C19 SING N N 29 KKQ C22 C23 SING Y N 30 KKQ C19 O1 DOUB N N 31 KKQ C19 C20 SING N N 32 KKQ C20 C25 DOUB Y N 33 KKQ C23 C24 DOUB Y N 34 KKQ C25 C24 SING Y N 35 KKQ C25 F1 SING N N 36 KKQ C1 H1 SING N N 37 KKQ C1 H2 SING N N 38 KKQ C2 H3 SING N N 39 KKQ C2 H4 SING N N 40 KKQ C3 H5 SING N N 41 KKQ C3 H6 SING N N 42 KKQ C4 H7 SING N N 43 KKQ C4 H8 SING N N 44 KKQ C5 H9 SING N N 45 KKQ C5 H10 SING N N 46 KKQ C9 H11 SING N N 47 KKQ C10 H12 SING N N 48 KKQ C11 H13 SING N N 49 KKQ C14 H14 SING N N 50 KKQ C15 H15 SING N N 51 KKQ C18 H16 SING N N 52 KKQ C21 H17 SING N N 53 KKQ C22 H18 SING N N 54 KKQ C24 H19 SING N N 55 KKQ C12 H21 SING N N 56 KKQ C17 H22 SING N N 57 KKQ C23 H23 SING N N 58 # # 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 KKQ InChI InChI 1.03 "InChI=1S/C25H22BrFN4O/c26-19-10-8-18(9-11-19)24-22(31-12-4-3-7-23(31)28-24)17-29-13-15-30(16-14-29)25(32)20-5-1-2-6-21(20)27/h1-12H,13-17H2" KKQ InChIKey InChI 1.03 NABAWQRCDXXOMF-UHFFFAOYSA-N KKQ SMILES_CANONICAL CACTVS 3.385 "Fc1ccccc1C(=O)N2CCN(CC2)Cc3n4ccccc4nc3c5ccc(Br)cc5" KKQ SMILES CACTVS 3.385 "Fc1ccccc1C(=O)N2CCN(CC2)Cc3n4ccccc4nc3c5ccc(Br)cc5" KKQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)N2CCN(CC2)Cc3c(nc4n3cccc4)c5ccc(cc5)Br)F" KKQ SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)N2CCN(CC2)Cc3c(nc4n3cccc4)c5ccc(cc5)Br)F" # _pdbx_chem_comp_identifier.comp_id KKQ _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 "[4-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KKQ "Create component" 2019-06-03 EBI KKQ "Initial release" 2019-08-07 RCSB ##