data_55F # _chem_comp.id 55F _chem_comp.name "N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-1H-imidazol-2-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 F N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 362.360 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 55F _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 3FAA _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 55F C1 C1 C 0 1 Y N N 56.389 50.638 132.303 2.912 -4.588 0.805 C1 55F 1 55F C2 C2 C 0 1 Y N N 56.120 51.843 131.663 3.889 -4.113 -0.071 C2 55F 2 55F N3 N3 N 0 1 Y N N 56.250 51.985 130.300 3.699 -3.007 -0.755 N1 55F 3 55F C4 C4 C 0 1 Y N N 56.657 50.897 129.585 2.557 -2.326 -0.611 C3 55F 4 55F C5 C5 C 0 1 Y N N 56.939 49.644 130.250 1.563 -2.809 0.279 C4 55F 5 55F N6 N6 N 0 1 Y N N 56.800 49.531 131.604 1.779 -3.941 0.960 N2 55F 6 55F C7 C7 C 0 1 Y N N 56.807 50.987 128.196 2.330 -1.139 -1.332 C5 55F 7 55F C8 C8 C 0 1 Y N N 57.235 49.862 127.439 1.166 -0.460 -1.174 C6 55F 8 55F C9 C9 C 0 1 Y N N 57.517 48.629 128.087 0.172 -0.928 -0.294 C7 55F 9 55F C10 C10 C 0 1 Y N N 57.359 48.545 129.493 0.366 -2.095 0.429 C8 55F 10 55F C11 C11 C 0 1 Y N N 57.976 47.448 127.359 -1.085 -0.171 -0.140 C9 55F 11 55F C12 C12 C 0 1 Y N N 58.823 47.195 126.264 -1.216 1.198 0.006 C10 55F 12 55F N13 N13 N 0 1 Y N N 58.884 45.826 126.037 -2.530 1.472 0.115 N3 55F 13 55F C14 C14 C 0 1 Y N N 58.134 45.249 126.924 -3.218 0.359 0.045 C11 55F 14 55F N15 N15 N 0 1 Y N N 57.566 46.192 127.741 -2.364 -0.687 -0.119 N4 55F 15 55F C16 C16 C 0 1 Y N N 59.592 48.117 125.408 -0.112 2.184 0.038 C12 55F 16 55F C17 C17 C 0 1 Y N N 60.219 49.260 125.941 -0.356 3.507 -0.329 C13 55F 17 55F C18 C18 C 0 1 Y N N 60.946 50.102 125.081 0.685 4.417 -0.295 C14 55F 18 55F C19 C19 C 0 1 Y N N 61.045 49.795 123.723 1.941 3.974 0.107 C15 55F 19 55F C20 C20 C 0 1 Y N N 60.415 48.648 123.237 2.112 2.646 0.458 C16 55F 20 55F N21 N21 N 0 1 Y N N 59.691 47.807 124.063 1.101 1.801 0.420 N5 55F 21 55F N22 N22 N 0 1 N N N 57.900 43.899 127.089 -4.600 0.264 0.120 N6 55F 22 55F C23 C23 C 0 1 N N N 60.512 48.293 121.788 3.470 2.161 0.893 C17 55F 23 55F F24 F24 F 0 1 N N N 61.731 50.593 122.917 2.983 4.832 0.154 F1 55F 24 55F C25 C25 C 0 1 N N N 57.295 43.345 128.223 -5.197 -0.941 0.036 C18 55F 25 55F O26 O26 O 0 1 N N N 56.872 43.914 129.242 -4.527 -1.942 -0.105 O1 55F 26 55F C27 C27 C 0 1 N N N 57.187 41.847 128.101 -6.698 -1.045 0.118 C19 55F 27 55F H1 H1 H 0 1 N N N 56.272 50.572 133.375 3.087 -5.499 1.358 H1 55F 28 55F H2 H2 H 0 1 N N N 55.800 52.690 132.251 4.813 -4.661 -0.189 H2 55F 29 55F H7 H7 H 0 1 N N N 56.596 51.920 127.695 3.083 -0.767 -2.011 H3 55F 30 55F H8 H8 H 0 1 N N N 57.346 49.945 126.368 1.000 0.451 -1.730 H4 55F 31 55F H10 H10 H 0 1 N N N 57.568 47.610 129.992 -0.399 -2.451 1.104 H5 55F 32 55F H17 H17 H 0 1 N N N 60.143 49.486 126.994 -1.344 3.817 -0.637 H6 55F 33 55F H18 H18 H 0 1 N N N 61.428 50.986 125.471 0.526 5.448 -0.574 H7 55F 34 55F HN22 HN22 H 0 0 N N N 58.179 43.280 126.355 -5.135 1.064 0.234 H8 55F 35 55F H23 H23 H 0 1 N N N 60.536 49.213 121.185 3.566 2.272 1.974 H9 55F 36 55F H23A H23A H 0 0 N N N 61.432 47.716 121.613 3.585 1.111 0.624 H10 55F 37 55F H23B H23B H 0 0 N N N 59.639 47.689 121.500 4.242 2.749 0.398 H11 55F 38 55F H27 H27 H 0 1 N N N 57.161 41.566 127.038 -7.125 -0.050 0.244 H12 55F 39 55F H27A H27A H 0 0 N N N 58.057 41.376 128.583 -7.082 -1.491 -0.799 H13 55F 40 55F H27B H27B H 0 0 N N N 56.265 41.505 128.593 -6.974 -1.669 0.969 H14 55F 41 55F H15 H15 H 0 1 N N N 56.946 45.996 128.501 -2.609 -1.622 -0.203 H15 55F 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 55F C1 H1 SING N N 1 55F C2 C1 SING Y N 2 55F C2 H2 SING N N 3 55F N3 C2 DOUB Y N 4 55F C4 N3 SING Y N 5 55F C4 C5 SING Y N 6 55F C5 N6 SING Y N 7 55F N6 C1 DOUB Y N 8 55F C7 C4 DOUB Y N 9 55F C7 H7 SING N N 10 55F C8 C7 SING Y N 11 55F C8 C9 DOUB Y N 12 55F C8 H8 SING N N 13 55F C9 C10 SING Y N 14 55F C10 C5 DOUB Y N 15 55F C10 H10 SING N N 16 55F C11 C9 SING Y N 17 55F C11 N15 SING Y N 18 55F C12 C11 DOUB Y N 19 55F N13 C12 SING Y N 20 55F N13 C14 DOUB Y N 21 55F C14 N22 SING N N 22 55F C14 N15 SING Y N 23 55F C16 C12 SING Y N 24 55F C16 C17 SING Y N 25 55F C17 H17 SING N N 26 55F C18 C17 DOUB Y N 27 55F C18 H18 SING N N 28 55F C19 C18 SING Y N 29 55F C20 C19 DOUB Y N 30 55F C20 N21 SING Y N 31 55F N21 C16 DOUB Y N 32 55F N22 C25 SING N N 33 55F N22 HN22 SING N N 34 55F C23 C20 SING N N 35 55F C23 H23 SING N N 36 55F C23 H23A SING N N 37 55F C23 H23B SING N N 38 55F F24 C19 SING N N 39 55F C25 O26 DOUB N N 40 55F C27 C25 SING N N 41 55F C27 H27 SING N N 42 55F C27 H27A SING N N 43 55F C27 H27B SING N N 44 55F N15 H15 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 55F SMILES ACDLabs 10.04 "O=C(Nc3nc(c(c2cc1nccnc1cc2)n3)c4nc(c(F)cc4)C)C" 55F SMILES_CANONICAL CACTVS 3.341 "CC(=O)Nc1[nH]c(c2ccc3nccnc3c2)c(n1)c4ccc(F)c(C)n4" 55F SMILES CACTVS 3.341 "CC(=O)Nc1[nH]c(c2ccc3nccnc3c2)c(n1)c4ccc(F)c(C)n4" 55F SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(ccc(n1)c2c([nH]c(n2)NC(=O)C)c3ccc4c(c3)nccn4)F" 55F SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(ccc(n1)c2c([nH]c(n2)NC(=O)C)c3ccc4c(c3)nccn4)F" 55F InChI InChI 1.03 "InChI=1S/C19H15FN6O/c1-10-13(20)4-6-15(23-10)18-17(25-19(26-18)24-11(2)27)12-3-5-14-16(9-12)22-8-7-21-14/h3-9H,1-2H3,(H2,24,25,26,27)" 55F InChIKey InChI 1.03 TYPILNNEZPSNTI-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 55F "SYSTEMATIC NAME" ACDLabs 10.04 "N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-1H-imidazol-2-yl]acetamide" 55F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[4-(5-fluoro-6-methyl-pyridin-2-yl)-5-quinoxalin-6-yl-1H-imidazol-2-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 55F "Create component" 2008-11-19 RCSB 55F "Modify aromatic_flag" 2011-06-04 RCSB 55F "Modify descriptor" 2011-06-04 RCSB #