data_PFK # _chem_comp.id PFK _chem_comp.name "6-methoxy-7-[2-(quinolin-2-yl)ethoxy]quinazoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-15 _chem_comp.pdbx_modified_date 2011-06-10 _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 331.368 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PFK _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 3QPN _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 PFK C1 C1 C 0 1 Y N N 6.163 17.560 34.752 -6.650 1.645 0.201 C1 PFK 1 PFK C2 C2 C 0 1 Y N N 6.549 16.268 35.111 -5.741 2.053 1.175 C2 PFK 2 PFK C3 C3 C 0 1 Y N N 7.636 16.068 35.958 -4.544 1.422 1.327 C3 PFK 3 PFK C4 C4 C 0 1 Y N N 8.360 17.177 36.439 -4.214 0.342 0.490 C4 PFK 4 PFK C5 C5 C 0 1 Y N N 7.974 18.488 36.085 -5.140 -0.071 -0.500 C5 PFK 5 PFK C6 C6 C 0 1 Y N N 6.889 18.662 35.218 -6.365 0.603 -0.628 C6 PFK 6 PFK N7 N7 N 0 1 Y N N 9.430 16.984 37.249 -3.046 -0.296 0.616 N7 PFK 7 PFK C8 C8 C 0 1 Y N N 10.144 18.039 37.755 -2.733 -1.304 -0.162 C8 PFK 8 PFK C9 C9 C 0 1 Y N N 9.801 19.359 37.403 -3.598 -1.760 -1.155 C9 PFK 9 PFK C10 C10 C 0 1 Y N N 8.699 19.602 36.568 -4.808 -1.153 -1.336 C10 PFK 10 PFK C11 C11 C 0 1 N N N 11.352 17.764 38.648 -1.403 -1.987 0.022 C11 PFK 11 PFK C12 C12 C 0 1 N N N 11.023 17.342 40.078 -0.280 -0.951 -0.068 C12 PFK 12 PFK O13 O13 O 0 1 N N N 12.245 16.880 40.630 0.981 -1.599 0.106 O13 PFK 13 PFK C14 C14 C 0 1 Y N N 12.597 17.039 41.948 2.089 -0.816 0.053 C14 PFK 14 PFK C15 C15 C 0 1 Y N N 12.042 18.059 42.695 1.955 0.528 -0.154 C15 PFK 15 PFK C16 C16 C 0 1 Y N N 12.407 18.241 44.026 3.097 1.338 -0.209 C16 PFK 16 PFK C17 C17 C 0 1 Y N N 13.337 17.398 44.599 4.379 0.748 -0.048 C17 PFK 17 PFK C18 C18 C 0 1 Y N N 13.929 16.374 43.855 4.487 -0.635 0.164 C18 PFK 18 PFK C19 C19 C 0 1 Y N N 13.554 16.201 42.519 3.356 -1.397 0.218 C19 PFK 19 PFK O20 O20 O 0 1 N N N 14.099 15.192 41.761 3.458 -2.736 0.430 O20 PFK 20 PFK C21 C21 C 0 1 N N N 15.244 14.453 42.192 4.774 -3.269 0.590 C21 PFK 21 PFK N22 N22 N 0 1 Y N N 11.839 19.249 44.748 3.019 2.659 -0.411 N22 PFK 22 PFK C23 C23 C 0 1 Y N N 12.196 19.448 46.023 4.110 3.386 -0.457 C23 PFK 23 PFK N24 N24 N 0 1 Y N N 13.103 18.635 46.599 5.322 2.873 -0.311 N24 PFK 24 PFK C25 C25 C 0 1 Y N N 13.693 17.624 45.936 5.507 1.583 -0.108 C25 PFK 25 PFK H1 H1 H 0 1 N N N 5.304 17.710 34.115 -7.594 2.160 0.105 H1 PFK 26 PFK H2 H2 H 0 1 N N N 6.002 15.419 34.730 -5.990 2.882 1.821 H2 PFK 27 PFK H3 H3 H 0 1 N N N 7.923 15.067 36.245 -3.851 1.751 2.087 H3 PFK 28 PFK H6 H6 H 0 1 N N N 6.609 19.657 34.905 -7.078 0.296 -1.379 H6 PFK 29 PFK H9 H9 H 0 1 N N N 10.387 20.186 37.776 -3.311 -2.592 -1.781 H9 PFK 30 PFK H10 H10 H 0 1 N N N 8.414 20.609 36.303 -5.491 -1.494 -2.101 H10 PFK 31 PFK H11 H11 H 0 1 N N N 11.929 16.949 38.185 -1.374 -2.469 0.999 H11 PFK 32 PFK H11A H11A H 0 0 N N N 11.943 18.690 38.703 -1.269 -2.737 -0.757 H11A PFK 33 PFK H12 H12 H 0 1 N N N 10.631 18.192 40.655 -0.309 -0.470 -1.046 H12 PFK 34 PFK H12A H12A H 0 0 N N N 10.265 16.545 40.085 -0.415 -0.201 0.711 H12A PFK 35 PFK H15 H15 H 0 1 N N N 11.319 18.721 42.243 0.974 0.963 -0.276 H15 PFK 36 PFK H18 H18 H 0 1 N N N 14.666 15.725 44.305 5.458 -1.092 0.287 H18 PFK 37 PFK H21 H21 H 0 1 N N N 15.503 13.701 41.432 4.714 -4.345 0.751 H21 PFK 38 PFK H21A H21A H 0 0 N N N 16.092 15.140 42.332 5.360 -3.069 -0.308 H21A PFK 39 PFK H21B H21B H 0 0 N N N 15.018 13.950 43.144 5.254 -2.800 1.449 H21B PFK 40 PFK H23 H23 H 0 1 N N N 11.758 20.258 46.588 4.016 4.450 -0.622 H23 PFK 41 PFK H25 H25 H 0 1 N N N 14.426 16.999 46.424 6.502 1.179 0.009 H25 PFK 42 # 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 PFK C1 C2 DOUB Y N 1 PFK C1 C6 SING Y N 2 PFK C1 H1 SING N N 3 PFK C2 C3 SING Y N 4 PFK C2 H2 SING N N 5 PFK C3 C4 DOUB Y N 6 PFK C3 H3 SING N N 7 PFK C5 C4 SING Y N 8 PFK C4 N7 SING Y N 9 PFK C6 C5 DOUB Y N 10 PFK C5 C10 SING Y N 11 PFK C6 H6 SING N N 12 PFK N7 C8 DOUB Y N 13 PFK C9 C8 SING Y N 14 PFK C8 C11 SING N N 15 PFK C10 C9 DOUB Y N 16 PFK C9 H9 SING N N 17 PFK C10 H10 SING N N 18 PFK C11 C12 SING N N 19 PFK C11 H11 SING N N 20 PFK C11 H11A SING N N 21 PFK C12 O13 SING N N 22 PFK C12 H12 SING N N 23 PFK C12 H12A SING N N 24 PFK O13 C14 SING N N 25 PFK C14 C19 DOUB Y N 26 PFK C14 C15 SING Y N 27 PFK C15 C16 DOUB Y N 28 PFK C15 H15 SING N N 29 PFK C16 C17 SING Y N 30 PFK C16 N22 SING Y N 31 PFK C18 C17 DOUB Y N 32 PFK C17 C25 SING Y N 33 PFK C19 C18 SING Y N 34 PFK C18 H18 SING N N 35 PFK O20 C19 SING N N 36 PFK O20 C21 SING N N 37 PFK C21 H21 SING N N 38 PFK C21 H21A SING N N 39 PFK C21 H21B SING N N 40 PFK N22 C23 DOUB Y N 41 PFK C23 N24 SING Y N 42 PFK C23 H23 SING N N 43 PFK C25 N24 DOUB Y N 44 PFK C25 H25 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 PFK SMILES ACDLabs 12.01 "n4c3c(cc(OC)c(OCCc1nc2c(cc1)cccc2)c3)cnc4" PFK SMILES_CANONICAL CACTVS 3.370 COc1cc2cncnc2cc1OCCc3ccc4ccccc4n3 PFK SMILES CACTVS 3.370 COc1cc2cncnc2cc1OCCc3ccc4ccccc4n3 PFK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 COc1cc2cncnc2cc1OCCc3ccc4ccccc4n3 PFK SMILES "OpenEye OEToolkits" 1.7.0 COc1cc2cncnc2cc1OCCc3ccc4ccccc4n3 PFK InChI InChI 1.03 "InChI=1S/C20H17N3O2/c1-24-19-10-15-12-21-13-22-18(15)11-20(19)25-9-8-16-7-6-14-4-2-3-5-17(14)23-16/h2-7,10-13H,8-9H2,1H3" PFK InChIKey InChI 1.03 REIGRVDNVZOVDL-UHFFFAOYSA-N # 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 PFK "SYSTEMATIC NAME" ACDLabs 12.01 "6-methoxy-7-[2-(quinolin-2-yl)ethoxy]quinazoline" PFK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "6-methoxy-7-(2-quinolin-2-ylethoxy)quinazoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PFK "Create component" 2011-02-15 RCSB PFK "Modify aromatic_flag" 2011-06-04 RCSB PFK "Modify descriptor" 2011-06-04 RCSB #