data_547 # _chem_comp.id 547 _chem_comp.name "2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "FURANOPYRIDINE 8" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-12 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 398.500 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 547 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 547 C1 C1 C 0 1 Y N N 23.313 35.204 82.692 2.173 -4.425 0.690 C1 547 1 547 N2 N2 N 0 1 Y N N 24.611 34.997 82.353 1.876 -5.708 0.382 N2 547 2 547 C3 C3 C 0 1 Y N N 25.633 35.839 82.769 1.375 -6.397 1.425 C3 547 3 547 C4 C4 C 0 1 Y N N 25.367 36.959 83.592 1.154 -5.918 2.716 C4 547 4 547 C5 C5 C 0 1 Y N N 23.976 37.204 83.984 1.479 -4.572 2.995 C5 547 5 547 C6 C6 C 0 1 Y N N 22.954 36.298 83.521 2.003 -3.823 1.930 C6 547 6 547 O9 O9 O 0 1 Y N N 26.956 35.721 82.487 1.004 -7.708 1.349 O9 547 7 547 C10 C10 C 0 1 Y N N 27.572 36.784 83.118 0.550 -8.065 2.578 C10 547 8 547 C11 C11 C 0 1 Y N N 26.557 37.628 83.863 0.621 -7.006 3.452 C11 547 9 547 C12 C12 C 0 1 Y N N 26.712 38.856 84.682 0.208 -7.085 4.824 C12 547 10 547 C13 C13 C 0 1 Y N N 27.022 40.112 84.056 -1.111 -6.790 5.175 C13 547 11 547 C14 C14 C 0 1 Y N N 27.184 41.283 84.865 -1.512 -6.865 6.508 C14 547 12 547 C15 C15 C 0 1 Y N N 27.037 41.189 86.299 -0.596 -7.236 7.493 C15 547 13 547 C16 C16 C 0 1 Y N N 26.722 39.928 86.932 0.722 -7.530 7.143 C16 547 14 547 C17 C17 C 0 1 Y N N 26.562 38.759 86.120 1.124 -7.455 5.810 C17 547 15 547 C23 C23 C 0 1 Y N N 29.053 36.992 83.027 0.110 -9.430 2.679 C23 547 16 547 C24 C24 C 0 1 Y N N 29.786 36.242 82.045 -1.221 -9.761 2.411 C24 547 17 547 C25 C25 C 0 1 Y N N 31.205 36.427 81.923 -1.648 -11.085 2.509 C25 547 18 547 C26 C26 C 0 1 Y N N 31.889 37.371 82.780 -0.745 -12.083 2.875 C26 547 19 547 C27 C27 C 0 1 Y N N 31.168 38.121 83.763 0.584 -11.758 3.143 C27 547 20 547 C28 C28 C 0 1 Y N N 29.764 37.930 83.880 1.011 -10.433 3.045 C28 547 21 547 N34 N34 N 0 1 N N N 23.670 38.280 84.791 1.301 -3.987 4.242 N34 547 22 547 C35 C35 C 0 1 N N N 22.313 38.593 85.220 1.626 -2.618 4.540 C35 547 23 547 C36 C36 C 0 1 N N N 22.246 39.834 86.115 1.347 -2.270 5.992 C36 547 24 547 N39 N39 N 0 1 N N N 23.026 41.002 85.634 1.656 -0.874 6.294 N39 547 25 547 C42 C42 C 0 1 N N N 23.234 41.871 86.824 1.315 -0.552 7.686 C42 547 26 547 C43 C43 C 0 1 N N N 24.034 43.127 86.431 1.650 0.907 8.002 C43 547 27 547 N44 N44 N 0 1 N N N 23.311 43.845 85.340 3.059 1.209 7.742 N44 547 28 547 C45 C45 C 0 1 N N N 23.098 42.970 84.144 3.396 0.876 6.356 C45 547 29 547 C46 C46 C 0 1 N N N 22.274 41.739 84.580 3.071 -0.584 6.029 C46 547 30 547 H1 H1 H 0 1 N N N 22.549 34.532 82.329 2.580 -3.848 -0.137 H1 547 31 547 H6 H6 H 0 1 N N N 21.923 36.451 83.803 2.276 -2.781 2.071 H6 547 32 547 H13 H13 H 0 1 N N N 27.132 40.173 82.983 -1.837 -6.500 4.419 H13 547 33 547 H14 H14 H 0 1 N N N 27.415 42.232 84.405 -2.538 -6.635 6.780 H14 547 34 547 H15 H15 H 0 1 N N N 27.164 42.073 86.907 -0.909 -7.295 8.531 H15 547 35 547 H16 H16 H 0 1 N N N 26.609 39.868 88.004 1.435 -7.819 7.910 H16 547 36 547 H17 H17 H 0 1 N N N 26.330 37.809 86.578 2.154 -7.688 5.554 H17 547 37 547 H24 H24 H 0 1 N N N 29.273 35.543 81.402 -1.937 -8.993 2.125 H24 547 38 547 H25 H25 H 0 1 N N N 31.762 35.861 81.191 -2.684 -11.338 2.301 H25 547 39 547 H26 H26 H 0 1 N N N 32.955 37.511 82.677 -1.077 -13.115 2.951 H26 547 40 547 H27 H27 H 0 1 N N N 31.682 38.821 84.405 1.287 -12.535 3.427 H27 547 41 547 H28 H28 H 0 1 N N N 29.214 38.494 84.619 2.051 -10.196 3.257 H28 547 42 547 HN34 HN34 H 0 0 N N N 24.183 38.127 85.636 0.920 -4.566 4.986 HN34 547 43 547 H351 1H35 H 0 0 N N N 21.700 38.777 84.325 1.021 -1.993 3.877 H351 547 44 547 H352 2H35 H 0 0 N N N 21.943 37.739 85.806 2.682 -2.469 4.290 H352 547 45 547 H361 1H36 H 0 0 N N N 21.192 40.141 86.179 1.938 -2.890 6.673 H361 547 46 547 H362 2H36 H 0 0 N N N 22.688 39.543 87.080 0.286 -2.419 6.217 H362 547 47 547 H421 1H42 H 0 0 N N N 22.256 42.175 87.226 1.850 -1.215 8.379 H421 547 48 547 H422 2H42 H 0 0 N N N 23.796 41.310 87.585 0.242 -0.708 7.847 H422 547 49 547 H431 1H43 H 0 0 N N N 25.034 42.833 86.079 1.009 1.580 7.417 H431 547 50 547 H432 2H43 H 0 0 N N N 24.138 43.788 87.304 1.438 1.104 9.059 H432 547 51 547 HN44 HN44 H 0 0 N N N 23.853 44.639 85.064 3.232 2.200 7.906 HN44 547 52 547 H451 1H45 H 0 0 N N N 24.069 42.645 83.742 4.467 1.049 6.202 H451 547 53 547 H452 2H45 H 0 0 N N N 22.561 43.526 83.361 2.862 1.547 5.670 H452 547 54 547 H461 1H46 H 0 0 N N N 21.303 42.067 84.979 3.291 -0.762 4.969 H461 547 55 547 H462 2H46 H 0 0 N N N 22.103 41.080 83.716 3.720 -1.249 6.615 H462 547 56 # # 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 547 C1 N2 DOUB Y N 1 547 C1 C6 SING Y N 2 547 C1 H1 SING N N 3 547 N2 C3 SING Y N 4 547 C3 O9 SING Y N 5 547 C3 C4 DOUB Y N 6 547 C4 C11 SING Y N 7 547 C4 C5 SING Y N 8 547 C5 C6 DOUB Y N 9 547 C5 N34 SING N N 10 547 C6 H6 SING N N 11 547 O9 C10 SING Y N 12 547 C10 C23 SING Y N 13 547 C10 C11 DOUB Y N 14 547 C11 C12 SING Y N 15 547 C12 C13 DOUB Y N 16 547 C12 C17 SING Y N 17 547 C13 C14 SING Y N 18 547 C13 H13 SING N N 19 547 C14 C15 DOUB Y N 20 547 C14 H14 SING N N 21 547 C15 C16 SING Y N 22 547 C15 H15 SING N N 23 547 C16 C17 DOUB Y N 24 547 C16 H16 SING N N 25 547 C17 H17 SING N N 26 547 C23 C24 SING Y N 27 547 C23 C28 DOUB Y N 28 547 C24 C25 DOUB Y N 29 547 C24 H24 SING N N 30 547 C25 C26 SING Y N 31 547 C25 H25 SING N N 32 547 C26 C27 DOUB Y N 33 547 C26 H26 SING N N 34 547 C27 C28 SING Y N 35 547 C27 H27 SING N N 36 547 C28 H28 SING N N 37 547 N34 C35 SING N N 38 547 N34 HN34 SING N N 39 547 C35 C36 SING N N 40 547 C35 H351 SING N N 41 547 C35 H352 SING N N 42 547 C36 N39 SING N N 43 547 C36 H361 SING N N 44 547 C36 H362 SING N N 45 547 N39 C46 SING N N 46 547 N39 C42 SING N N 47 547 C42 C43 SING N N 48 547 C42 H421 SING N N 49 547 C42 H422 SING N N 50 547 C43 N44 SING N N 51 547 C43 H431 SING N N 52 547 C43 H432 SING N N 53 547 N44 C45 SING N N 54 547 N44 HN44 SING N N 55 547 C45 C46 SING N N 56 547 C45 H451 SING N N 57 547 C45 H452 SING N N 58 547 C46 H461 SING N N 59 547 C46 H462 SING N N 60 # # 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 547 SMILES ACDLabs 10.04 "n1ccc(c2c1oc(c2c3ccccc3)c4ccccc4)NCCN5CCNCC5" 547 SMILES_CANONICAL CACTVS 3.341 "C1CN(CCN1)CCNc2ccnc3oc(c4ccccc4)c(c5ccccc5)c23" 547 SMILES CACTVS 3.341 "C1CN(CCN1)CCNc2ccnc3oc(c4ccccc4)c(c5ccccc5)c23" 547 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c3c(ccnc3oc2c4ccccc4)NCCN5CCNCC5" 547 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c3c(ccnc3oc2c4ccccc4)NCCN5CCNCC5" 547 InChI InChI 1.03 "InChI=1S/C25H26N4O/c1-3-7-19(8-4-1)22-23-21(27-15-18-29-16-13-26-14-17-29)11-12-28-25(23)30-24(22)20-9-5-2-6-10-20/h1-12,26H,13-18H2,(H,27,28)" 547 InChIKey InChI 1.03 QUIQCYFSBGOBKE-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 547 "SYSTEMATIC NAME" ACDLabs 10.04 "2,3-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-b]pyridin-4-amine" 547 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,3-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-b]pyridin-4-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 547 "Create component" 2007-01-12 RCSB 547 "Modify aromatic_flag" 2011-06-04 RCSB 547 "Modify descriptor" 2011-06-04 RCSB 547 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 547 _pdbx_chem_comp_synonyms.name "FURANOPYRIDINE 8" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##