data_4F6 # _chem_comp.id 4F6 _chem_comp.name "4-{6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl}benzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H18 F N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-16 _chem_comp.pdbx_modified_date 2015-05-29 _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 399.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4F6 _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 4YPS _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 4F6 C1 C1 C 0 1 Y N N -20.427 -45.949 -14.848 -5.106 -0.955 -0.629 C1 4F6 1 4F6 C2 C2 C 0 1 Y N N -20.052 -46.882 -15.813 -4.387 -1.561 -1.645 C2 4F6 2 4F6 C3 C3 C 0 1 Y N N -18.989 -47.739 -15.573 -3.147 -1.067 -2.003 C3 4F6 3 4F6 C11 C4 C 0 1 Y N N -18.165 -44.358 -11.093 -0.940 0.216 0.862 C11 4F6 4 4F6 C12 C5 C 0 1 Y N N -17.494 -41.653 -11.327 0.016 -2.367 0.809 C12 4F6 5 4F6 C13 C6 C 0 1 Y N N -18.053 -42.139 -10.144 -1.349 -2.138 1.067 C13 4F6 6 4F6 C14 C7 C 0 1 Y N N -18.399 -43.478 -10.033 -1.816 -0.861 1.092 C14 4F6 7 4F6 C15 C8 C 0 1 Y N N -16.594 -40.518 -12.981 1.998 -3.175 0.451 C15 4F6 8 4F6 C16 C9 C 0 1 Y N N -16.733 -41.834 -13.353 2.098 -1.801 0.356 C16 4F6 9 4F6 C17 C10 C 0 1 Y N N -16.388 -42.492 -14.661 3.317 -1.025 0.066 C17 4F6 10 4F6 C18 C11 C 0 1 Y N N -16.289 -41.677 -15.783 4.481 -1.681 -0.351 C18 4F6 11 4F6 C19 C12 C 0 1 Y N N -15.971 -42.206 -17.036 5.610 -0.962 -0.620 C19 4F6 12 4F6 C20 C13 C 0 1 Y N N -15.722 -43.563 -17.168 5.604 0.430 -0.478 C20 4F6 13 4F6 C21 C14 C 0 1 Y N N -15.810 -44.392 -16.059 4.440 1.085 -0.062 C21 4F6 14 4F6 C22 C15 C 0 1 Y N N -16.139 -43.866 -14.808 3.309 0.367 0.202 C22 4F6 15 4F6 C23 C16 C 0 1 N N N -15.445 -44.060 -18.319 6.789 1.183 -0.759 C23 4F6 16 4F6 N5 N1 N 0 1 N N N -15.200 -44.476 -19.369 7.729 1.781 -0.982 N5 4F6 17 4F6 N3 N2 N 0 1 Y N N -17.296 -42.498 -12.329 0.842 -1.299 0.583 N3 4F6 18 4F6 N2 N3 N 0 1 Y N N -17.629 -43.850 -12.222 0.332 0.003 0.616 N2 4F6 19 4F6 N4 N4 N 0 1 Y N N -17.071 -40.426 -11.722 0.735 -3.481 0.725 N4 4F6 20 4F6 N1 N5 N 0 1 N N N -18.519 -45.731 -11.088 -1.427 1.519 0.889 N1 4F6 21 4F6 C10 C17 C 0 1 N N N -19.579 -46.239 -10.211 -0.611 2.622 1.423 C10 4F6 22 4F6 C9 C18 C 0 1 N N N -19.469 -47.740 -10.000 -0.603 3.758 0.394 C9 4F6 23 4F6 O O1 O 0 1 N N N -18.119 -48.118 -10.132 -1.950 4.080 0.037 O 4F6 24 4F6 C8 C19 C 0 1 N N N -17.761 -48.062 -11.496 -2.660 3.010 -0.592 C8 4F6 25 4F6 C7 C20 C 0 1 N N R -17.908 -46.654 -12.073 -2.771 1.836 0.381 C7 4F6 26 4F6 C5 C21 C 0 1 Y N N -18.679 -46.718 -13.359 -3.342 0.638 -0.333 C5 4F6 27 4F6 C6 C22 C 0 1 Y N N -19.748 -45.862 -13.628 -4.582 0.146 0.027 C6 4F6 28 4F6 F F1 F 0 1 N N N -21.460 -45.118 -15.101 -6.320 -1.434 -0.282 F 4F6 29 4F6 C4 C23 C 0 1 Y N N -18.313 -47.645 -14.351 -2.624 0.032 -1.347 C4 4F6 30 4F6 H1 H1 H 0 1 N N N -20.590 -46.937 -16.748 -4.794 -2.421 -2.157 H1 4F6 31 4F6 H2 H2 H 0 1 N N N -18.688 -48.465 -16.314 -2.586 -1.540 -2.796 H2 4F6 32 4F6 H12 H3 H 0 1 N N N -18.217 -41.470 -9.312 -2.017 -2.967 1.247 H12 4F6 33 4F6 H13 H4 H 0 1 N N N -18.852 -43.842 -9.123 -2.861 -0.672 1.289 H13 4F6 34 4F6 H14 H5 H 0 1 N N N -16.184 -39.717 -13.578 2.807 -3.879 0.326 H14 4F6 35 4F6 H15 H6 H 0 1 N N N -16.461 -40.615 -15.684 4.485 -2.755 -0.460 H15 4F6 36 4F6 H16 H7 H 0 1 N N N -15.919 -41.559 -17.900 6.509 -1.468 -0.941 H16 4F6 37 4F6 H17 H8 H 0 1 N N N -15.623 -45.450 -16.164 4.435 2.160 0.048 H17 4F6 38 4F6 H18 H9 H 0 1 N N N -16.202 -44.519 -13.950 2.411 0.873 0.523 H18 4F6 39 4F6 H10 H10 H 0 1 N N N -19.505 -45.736 -9.235 -1.041 2.977 2.359 H10 4F6 40 4F6 H11 H11 H 0 1 N N N -20.555 -46.014 -10.666 0.408 2.275 1.594 H11 4F6 41 4F6 H8 H12 H 0 1 N N N -19.829 -47.999 -8.993 -0.121 4.636 0.825 H8 4F6 42 4F6 H9 H13 H 0 1 N N N -20.075 -48.265 -10.753 -0.056 3.442 -0.494 H9 4F6 43 4F6 H7 H14 H 0 1 N N N -18.411 -48.746 -12.061 -3.657 3.350 -0.870 H7 4F6 44 4F6 H6 H15 H 0 1 N N N -16.713 -48.380 -11.601 -2.121 2.692 -1.485 H6 4F6 45 4F6 H5 H16 H 0 1 N N N -16.898 -46.285 -12.305 -3.418 2.110 1.214 H5 4F6 46 4F6 H4 H17 H 0 1 N N N -20.052 -45.131 -12.893 -5.142 0.619 0.820 H4 4F6 47 4F6 H3 H18 H 0 1 N N N -17.481 -48.308 -14.163 -1.655 0.417 -1.628 H3 4F6 48 # 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 4F6 N5 C23 TRIP N N 1 4F6 C23 C20 SING N N 2 4F6 C20 C19 DOUB Y N 3 4F6 C20 C21 SING Y N 4 4F6 C19 C18 SING Y N 5 4F6 C21 C22 DOUB Y N 6 4F6 C2 C3 DOUB Y N 7 4F6 C2 C1 SING Y N 8 4F6 C18 C17 DOUB Y N 9 4F6 C3 C4 SING Y N 10 4F6 F C1 SING N N 11 4F6 C1 C6 DOUB Y N 12 4F6 C22 C17 SING Y N 13 4F6 C17 C16 SING N N 14 4F6 C4 C5 DOUB Y N 15 4F6 C6 C5 SING Y N 16 4F6 C5 C7 SING N N 17 4F6 C16 C15 DOUB Y N 18 4F6 C16 N3 SING Y N 19 4F6 C15 N4 SING Y N 20 4F6 N3 N2 SING Y N 21 4F6 N3 C12 SING Y N 22 4F6 N2 C11 DOUB Y N 23 4F6 C7 C8 SING N N 24 4F6 C7 N1 SING N N 25 4F6 N4 C12 DOUB Y N 26 4F6 C8 O SING N N 27 4F6 C12 C13 SING Y N 28 4F6 C11 N1 SING N N 29 4F6 C11 C14 SING Y N 30 4F6 N1 C10 SING N N 31 4F6 C10 C9 SING N N 32 4F6 C13 C14 DOUB Y N 33 4F6 O C9 SING N N 34 4F6 C2 H1 SING N N 35 4F6 C3 H2 SING N N 36 4F6 C13 H12 SING N N 37 4F6 C14 H13 SING N N 38 4F6 C15 H14 SING N N 39 4F6 C18 H15 SING N N 40 4F6 C19 H16 SING N N 41 4F6 C21 H17 SING N N 42 4F6 C22 H18 SING N N 43 4F6 C10 H10 SING N N 44 4F6 C10 H11 SING N N 45 4F6 C9 H8 SING N N 46 4F6 C9 H9 SING N N 47 4F6 C8 H7 SING N N 48 4F6 C8 H6 SING N N 49 4F6 C7 H5 SING N N 50 4F6 C6 H4 SING N N 51 4F6 C4 H3 SING N N 52 # 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 4F6 SMILES ACDLabs 12.01 "c5(cc(C4N(c3ccc1n(c(cn1)c2ccc(cc2)C#N)n3)CCOC4)ccc5)F" 4F6 InChI InChI 1.03 "InChI=1S/C23H18FN5O/c24-19-3-1-2-18(12-19)21-15-30-11-10-28(21)23-9-8-22-26-14-20(29(22)27-23)17-6-4-16(13-25)5-7-17/h1-9,12,14,21H,10-11,15H2/t21-/m0/s1" 4F6 InChIKey InChI 1.03 OGLFUDJJJDTBFS-NRFANRHFSA-N 4F6 SMILES_CANONICAL CACTVS 3.385 "Fc1cccc(c1)[C@@H]2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N" 4F6 SMILES CACTVS 3.385 "Fc1cccc(c1)[CH]2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N" 4F6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)F)[C@@H]2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N" 4F6 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)F)C2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#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 4F6 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl}benzonitrile" 4F6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]benzenecarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4F6 "Create component" 2015-03-16 RCSB 4F6 "Initial release" 2015-06-03 RCSB #