data_IQ1 # _chem_comp.id IQ1 _chem_comp.name "3-(2-TERT-BUTYL-5-(PYRIDIN-4-YL)-1H-IMIDAZOL-4-YL)QUINOLINE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-15 _chem_comp.pdbx_modified_date 2014-09-05 _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 328.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IQ1 _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 3ZXR _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 IQ1 C25 C25 C 0 1 N N N 16.759 91.432 20.630 4.428 -2.261 1.410 C25 IQ1 1 IQ1 C22 C22 C 0 1 N N N 17.484 92.460 21.486 3.915 -2.095 -0.022 C22 IQ1 2 IQ1 C23 C23 C 0 1 N N N 18.737 91.830 22.087 5.027 -1.514 -0.898 C23 IQ1 3 IQ1 C24 C24 C 0 1 N N N 16.548 92.877 22.608 3.491 -3.458 -0.573 C24 IQ1 4 IQ1 C2 C2 C 0 1 Y N N 17.871 93.651 20.631 2.732 -1.161 -0.026 C2 IQ1 5 IQ1 N3 N3 N 0 1 Y N N 18.867 93.700 19.755 1.488 -1.525 -0.167 N3 IQ1 6 IQ1 N1 N1 N 0 1 Y N N 17.278 94.830 20.614 2.798 0.179 0.122 N1 IQ1 7 IQ1 C5 C5 C 0 1 Y N N 17.909 95.671 19.711 1.510 0.663 0.062 C5 IQ1 8 IQ1 C6 C6 C 0 1 Y N N 17.402 96.963 19.361 1.087 2.072 0.174 C6 IQ1 9 IQ1 C7 C7 C 0 1 Y N N 16.119 97.310 19.776 0.026 2.440 1.013 C7 IQ1 10 IQ1 C8 C8 C 0 1 Y N N 15.619 98.564 19.449 -0.336 3.768 1.087 C8 IQ1 11 IQ1 N9 N9 N 0 1 Y N N 16.365 99.424 18.736 0.301 4.685 0.383 N9 IQ1 12 IQ1 C10 C10 C 0 1 Y N N 17.610 99.127 18.316 1.304 4.382 -0.419 C10 IQ1 13 IQ1 C11 C11 C 0 1 Y N N 18.155 97.891 18.630 1.737 3.079 -0.550 C11 IQ1 14 IQ1 C4 C4 C 0 1 Y N N 18.934 94.947 19.153 0.694 -0.439 -0.123 C4 IQ1 15 IQ1 C12 C12 C 0 1 Y N N 19.969 95.354 18.275 -0.782 -0.426 -0.245 C12 IQ1 16 IQ1 C13 C13 C 0 1 Y N N 21.295 94.958 18.503 -1.420 0.562 -1.015 C13 IQ1 17 IQ1 N14 N14 N 0 1 Y N N 22.299 95.325 17.674 -2.722 0.597 -1.141 N14 IQ1 18 IQ1 C15 C15 C 0 1 Y N N 22.072 96.087 16.591 -3.510 -0.304 -0.544 C15 IQ1 19 IQ1 C16 C16 C 0 1 Y N N 23.127 96.449 15.756 -4.907 -0.249 -0.692 C16 IQ1 20 IQ1 C21 C21 C 0 1 Y N N 19.726 96.138 17.140 -1.546 -1.393 0.394 C21 IQ1 21 IQ1 C20 C20 C 0 1 Y N N 20.773 96.515 16.299 -2.943 -1.332 0.249 C20 IQ1 22 IQ1 C19 C19 C 0 1 Y N N 20.526 97.303 15.173 -3.781 -2.274 0.871 C19 IQ1 23 IQ1 C18 C18 C 0 1 Y N N 21.580 97.661 14.335 -5.129 -2.188 0.703 C18 IQ1 24 IQ1 C17 C17 C 0 1 Y N N 22.878 97.236 14.631 -5.689 -1.177 -0.075 C17 IQ1 25 IQ1 H251 H251 H 0 0 N N N 15.856 91.886 20.197 4.730 -1.291 1.803 H251 IQ1 26 IQ1 H252 H252 H 0 0 N N N 17.424 91.094 19.821 3.636 -2.675 2.034 H252 IQ1 27 IQ1 H253 H253 H 0 0 N N N 16.474 90.572 21.253 5.284 -2.937 1.413 H253 IQ1 28 IQ1 H231 H231 H 0 0 N N N 19.261 92.573 22.706 5.882 -2.189 -0.895 H231 IQ1 29 IQ1 H232 H232 H 0 0 N N N 18.452 90.970 22.710 4.661 -1.395 -1.918 H232 IQ1 30 IQ1 H233 H233 H 0 0 N N N 19.402 91.492 21.278 5.329 -0.543 -0.505 H233 IQ1 31 IQ1 H241 H241 H 0 0 N N N 17.047 93.622 23.245 2.699 -3.872 0.051 H241 IQ1 32 IQ1 H242 H242 H 0 0 N N N 15.634 93.314 22.179 3.125 -3.339 -1.593 H242 IQ1 33 IQ1 H243 H243 H 0 0 N N N 16.284 91.996 23.212 4.347 -4.133 -0.570 H243 IQ1 34 IQ1 H1 H1 H 0 1 N N N 16.487 95.080 21.172 3.603 0.705 0.248 H1 IQ1 35 IQ1 H7 H7 H 0 1 N N N 15.521 96.613 20.345 -0.500 1.695 1.591 H7 IQ1 36 IQ1 H11 H11 H 0 1 N N N 19.157 97.645 18.312 2.562 2.839 -1.205 H11 IQ1 37 IQ1 H8 H8 H 0 1 N N N 14.627 98.848 19.769 -1.152 4.062 1.730 H8 IQ1 38 IQ1 H10 H10 H 0 1 N N N 18.178 99.844 17.741 1.796 5.165 -0.976 H10 IQ1 39 IQ1 H13 H13 H 0 1 N N N 21.520 94.344 19.363 -0.822 1.309 -1.515 H13 IQ1 40 IQ1 H21 H21 H 0 1 N N N 18.718 96.454 16.914 -1.081 -2.166 0.988 H21 IQ1 41 IQ1 H16 H16 H 0 1 N N N 24.132 96.122 15.978 -5.358 0.527 -1.292 H16 IQ1 42 IQ1 H17 H17 H 0 1 N N N 23.695 97.519 13.984 -6.762 -1.129 -0.192 H17 IQ1 43 IQ1 H19 H19 H 0 1 N N N 19.522 97.634 14.953 -3.358 -3.061 1.477 H19 IQ1 44 IQ1 H18 H18 H 0 1 N N N 21.394 98.265 13.459 -5.773 -2.911 1.181 H18 IQ1 45 # 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 IQ1 C25 C22 SING N N 1 IQ1 C22 C23 SING N N 2 IQ1 C22 C24 SING N N 3 IQ1 C22 C2 SING N N 4 IQ1 C2 N3 DOUB Y N 5 IQ1 C2 N1 SING Y N 6 IQ1 N3 C4 SING Y N 7 IQ1 N1 C5 SING Y N 8 IQ1 C5 C6 SING N N 9 IQ1 C5 C4 DOUB Y N 10 IQ1 C6 C7 DOUB Y N 11 IQ1 C6 C11 SING Y N 12 IQ1 C7 C8 SING Y N 13 IQ1 C8 N9 DOUB Y N 14 IQ1 N9 C10 SING Y N 15 IQ1 C10 C11 DOUB Y N 16 IQ1 C4 C12 SING N N 17 IQ1 C12 C13 SING Y N 18 IQ1 C12 C21 DOUB Y N 19 IQ1 C13 N14 DOUB Y N 20 IQ1 N14 C15 SING Y N 21 IQ1 C15 C16 SING Y N 22 IQ1 C15 C20 DOUB Y N 23 IQ1 C16 C17 DOUB Y N 24 IQ1 C21 C20 SING Y N 25 IQ1 C20 C19 SING Y N 26 IQ1 C19 C18 DOUB Y N 27 IQ1 C18 C17 SING Y N 28 IQ1 C25 H251 SING N N 29 IQ1 C25 H252 SING N N 30 IQ1 C25 H253 SING N N 31 IQ1 C23 H231 SING N N 32 IQ1 C23 H232 SING N N 33 IQ1 C23 H233 SING N N 34 IQ1 C24 H241 SING N N 35 IQ1 C24 H242 SING N N 36 IQ1 C24 H243 SING N N 37 IQ1 N1 H1 SING N N 38 IQ1 C7 H7 SING N N 39 IQ1 C11 H11 SING N N 40 IQ1 C8 H8 SING N N 41 IQ1 C10 H10 SING N N 42 IQ1 C13 H13 SING N N 43 IQ1 C21 H21 SING N N 44 IQ1 C16 H16 SING N N 45 IQ1 C17 H17 SING N N 46 IQ1 C19 H19 SING N N 47 IQ1 C18 H18 SING N N 48 # 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 IQ1 SMILES ACDLabs 12.01 "n4c(c1cnc2c(c1)cccc2)c(c3ccncc3)nc4C(C)(C)C" IQ1 InChI InChI 1.03 "InChI=1S/C21H20N4/c1-21(2,3)20-24-18(14-8-10-22-11-9-14)19(25-20)16-12-15-6-4-5-7-17(15)23-13-16/h4-13H,1-3H3,(H,24,25)" IQ1 InChIKey InChI 1.03 WOMTUQORZZQBPJ-UHFFFAOYSA-N IQ1 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1[nH]c(c2ccncc2)c(n1)c3cnc4ccccc4c3" IQ1 SMILES CACTVS 3.385 "CC(C)(C)c1[nH]c(c2ccncc2)c(n1)c3cnc4ccccc4c3" IQ1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)c1[nH]c(c(n1)c2cc3ccccc3nc2)c4ccncc4" IQ1 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)c1[nH]c(c(n1)c2cc3ccccc3nc2)c4ccncc4" # 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 IQ1 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[2-tert-butyl-5-(pyridin-4-yl)-1H-imidazol-4-yl]quinoline" IQ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)quinoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IQ1 "Create component" 2011-08-15 EBI IQ1 "Other modification" 2011-08-17 EBI IQ1 "Modify descriptor" 2014-09-05 RCSB #