data_577
# 
_chem_comp.id                                    577 
_chem_comp.name                                  4-[5-(4-FLUORO-PHENYL)-2-[4-METHANESULFINYL-PHENYL]-3H-IMIDAZOL-4-YL]-PYRIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H16 F N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SB202190 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      SB2 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        377.435 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     577 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1PME 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
577 N2   N2   N 0 1 Y N N -13.781 13.918 41.364 1.313  0.164  0.024  N2   577 1  
577 C2   C2   C 0 1 Y N N -12.542 14.061 40.951 0.140  0.106  0.719  C2   577 2  
577 N1   N1   N 0 1 Y N N -12.353 13.572 39.746 -0.858 0.008  -0.128 N1   577 3  
577 C4   C4   C 0 1 Y N N -13.527 12.788 39.447 -0.384 0.008  -1.383 C4   577 4  
577 C5   C5   C 0 1 Y N N -14.412 13.009 40.440 0.996  0.103  -1.313 C5   577 5  
577 C14  C14  C 0 1 Y N N -16.812 13.236 41.122 3.083  -0.678 -2.453 C14  577 6  
577 C7   C7   C 0 1 Y N N -15.751 12.442 40.694 1.939  0.131  -2.447 C7   577 7  
577 C16  C16  C 0 1 Y N N -15.996 11.090 40.567 1.713  0.965  -3.551 C16  577 8  
577 C10  C10  C 0 1 Y N N -17.262 10.606 40.878 2.624  0.963  -4.586 C10  577 9  
577 N5   N5   N 0 1 Y N N -18.289 11.348 41.294 3.689  0.184  -4.551 N5   577 10 
577 C18  C18  C 0 1 Y N N -18.046 12.646 41.405 3.936  -0.619 -3.534 C18  577 11 
577 C15  C15  C 0 1 Y N N -14.671 10.976 36.352 -3.123 0.558  -3.896 C15  577 12 
577 C8   C8   C 0 1 Y N N -13.674 10.051 36.235 -2.701 -0.251 -4.938 C8   577 13 
577 C17  C17  C 0 1 Y N N -12.608 10.039 37.100 -1.525 -0.976 -4.826 C17  577 14 
577 C11  C11  C 0 1 Y N N -12.573 10.948 38.118 -0.770 -0.895 -3.674 C11  577 15 
577 C13  C13  C 0 1 Y N N -13.578 11.876 38.288 -1.191 -0.082 -2.622 C13  577 16 
577 C19  C19  C 0 1 Y N N -14.622 11.885 37.382 -2.378 0.641  -2.738 C19  577 17 
577 F1   F1   F 0 1 N N N -13.896 9.015  35.460 -3.437 -0.334 -6.068 F1   577 18 
577 C1   C1   C 0 1 Y N N -11.417 14.684 41.731 0.014  0.142  2.191  C1   577 19 
577 C9   C9   C 0 1 Y N N -10.534 15.573 41.132 -1.020 0.863  2.789  C9   577 20 
577 C3   C3   C 0 1 Y N N -9.520  16.178 41.869 -1.133 0.892  4.163  C3   577 21 
577 C12  C12  C 0 1 Y N N -9.369  15.900 43.212 -0.223 0.208  4.950  C12  577 22 
577 C20  C20  C 0 1 Y N N -10.216 14.985 43.780 0.808  -0.504 4.364  C20  577 23 
577 C6   C6   C 0 1 Y N N -11.235 14.399 43.068 0.928  -0.545 2.990  C6   577 24 
577 S1   S1   S 0 1 N N S -8.236  16.743 44.198 -0.374 0.250  6.705  S1   577 25 
577 O1   O1   O 0 1 N N N -8.302  18.216 43.982 0.958  -0.075 7.075  O1   577 26 
577 C21  C21  C 0 1 N N N -7.118  16.094 45.348 -1.443 -1.191 6.963  C21  577 27 
577 HN2  HN2  H 0 1 N N N -14.155 14.389 42.187 2.203  0.235  0.403  HN2  577 28 
577 H14  H14  H 0 1 N N N -16.675 14.324 41.236 3.292  -1.338 -1.625 H14  577 29 
577 H16  H16  H 0 1 N N N -15.197 10.410 40.224 0.844  1.605  -3.586 H16  577 30 
577 H10  H10  H 0 1 N N N -17.472 9.527  40.785 2.462  1.606  -5.439 H10  577 31 
577 H18  H18  H 0 1 N N N -18.899 13.256 41.744 4.821  -1.239 -3.548 H18  577 32 
577 H15  H15  H 0 1 N N N -15.501 10.988 35.626 -4.040 1.121  -3.989 H15  577 33 
577 H17  H17  H 0 1 N N N -11.790 9.308  36.978 -1.200 -1.605 -5.641 H17  577 34 
577 H11  H11  H 0 1 N N N -11.718 10.932 38.815 0.145  -1.460 -3.587 H11  577 35 
577 H19  H19  H 0 1 N N N -15.429 12.629 37.482 -2.708 1.272  -1.926 H19  577 36 
577 H9   H9   H 0 1 N N N -10.639 15.801 40.058 -1.731 1.398  2.176  H9   577 37 
577 H3   H3   H 0 1 N N N -8.827  16.886 41.383 -1.933 1.450  4.627  H3   577 38 
577 H20  H20  H 0 1 N N N -10.073 14.712 44.839 1.515  -1.036 4.983  H20  577 39 
577 H6   H6   H 0 1 N N N -11.913 13.692 43.574 1.731  -1.106 2.534  H6   577 40 
577 H211 1H21 H 0 0 N N N -6.384  16.639 45.986 -1.640 -1.311 8.029  H211 577 41 
577 H212 2H21 H 0 0 N N N -7.732  15.484 46.051 -2.385 -1.045 6.434  H212 577 42 
577 H213 3H21 H 0 0 N N N -6.522  15.334 44.790 -0.948 -2.084 6.583  H213 577 43 
# 
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 
577 N2  C2   SING Y N 1  
577 N2  C5   SING Y N 2  
577 N2  HN2  SING N N 3  
577 C2  N1   DOUB Y N 4  
577 C2  C1   SING N N 5  
577 N1  C4   SING Y N 6  
577 C4  C5   DOUB Y N 7  
577 C4  C13  SING N N 8  
577 C5  C7   SING N N 9  
577 C14 C7   DOUB Y N 10 
577 C14 C18  SING Y N 11 
577 C14 H14  SING N N 12 
577 C7  C16  SING Y N 13 
577 C16 C10  DOUB Y N 14 
577 C16 H16  SING N N 15 
577 C10 N5   SING Y N 16 
577 C10 H10  SING N N 17 
577 N5  C18  DOUB Y N 18 
577 C18 H18  SING N N 19 
577 C15 C8   DOUB Y N 20 
577 C15 C19  SING Y N 21 
577 C15 H15  SING N N 22 
577 C8  C17  SING Y N 23 
577 C8  F1   SING N N 24 
577 C17 C11  DOUB Y N 25 
577 C17 H17  SING N N 26 
577 C11 C13  SING Y N 27 
577 C11 H11  SING N N 28 
577 C13 C19  DOUB Y N 29 
577 C19 H19  SING N N 30 
577 C1  C9   DOUB Y N 31 
577 C1  C6   SING Y N 32 
577 C9  C3   SING Y N 33 
577 C9  H9   SING N N 34 
577 C3  C12  DOUB Y N 35 
577 C3  H3   SING N N 36 
577 C12 C20  SING Y N 37 
577 C12 S1   SING N N 38 
577 C20 C6   DOUB Y N 39 
577 C20 H20  SING N N 40 
577 C6  H6   SING N N 41 
577 S1  O1   DOUB N N 42 
577 S1  C21  SING N N 43 
577 C21 H211 SING N N 44 
577 C21 H212 SING N N 45 
577 C21 H213 SING N N 46 
# 
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 
577 SMILES           ACDLabs              10.04 Fc4ccc(c2nc(c1ccc(S(=O)C)cc1)nc2c3ccncc3)cc4                                                                                         
577 InChI            InChI                1.02b InChI=1/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/f/h25H 
577 InChIKey         InChI                1.02b CDMGBJANTYXAIV-LNNLXFCOCS                                                                                                            
577 SMILES_CANONICAL CACTVS               3.341 C[S@](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4                                                                                 
577 SMILES           CACTVS               3.341 C[S](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4                                                                                  
577 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CS(=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4                                                                                    
577 SMILES           "OpenEye OEToolkits" 1.5.0 CS(=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4                                                                                    
# 
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 
577 "SYSTEMATIC NAME" ACDLabs              10.04 4-[4-(4-fluorophenyl)-2-{4-[(S)-methylsulfinyl]phenyl}-1H-imidazol-5-yl]pyridine 
577 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[5-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-3H-imidazol-4-yl]pyridine       
# 
