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                    2009-01-23 
_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 N 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 N N 24 
55F C16 C17  SING N N 25 
55F C17 H17  SING Y N 26 
55F C18 C17  DOUB N N 27 
55F C18 H18  SING Y N 28 
55F C19 C18  SING N 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 Y 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 InChI            InChI                1.02b InChI=1/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)/f/h24-25H 
55F InChIKey         InChI                1.02b TYPILNNEZPSNTI-XBXBPLPCCF                                                                                                                      
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                                                                                            
# 
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 
# 
