data_SB2
# 
_chem_comp.id                                    SB2 
_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                         ? 
_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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         577 
_chem_comp.formula_weight                        377.435 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SB2 
_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        1A9U 
_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 
SB2 O2  O2  O 0 1 N N N -0.940 21.570 27.801 0.958  -0.075 7.075  O2  SB2 1  
SB2 C1  C1  C 0 1 N N N 1.767  22.346 28.287 -1.443 -1.191 6.963  C1  SB2 2  
SB2 S1  S1  S 0 1 N N S 0.588  21.264 27.403 -0.374 0.250  6.705  S1  SB2 3  
SB2 CA1 CA1 C 0 1 Y N N 0.463  17.215 27.773 -1.020 0.863  2.789  CA1 SB2 4  
SB2 CA2 CA2 C 0 1 Y N N 0.075  18.563 27.590 -1.133 0.892  4.163  CA2 SB2 5  
SB2 CA3 CA3 C 0 1 Y N N 1.069  19.579 27.613 -0.223 0.208  4.950  CA3 SB2 6  
SB2 CA4 CA4 C 0 1 Y N N 2.444  19.278 27.802 0.808  -0.504 4.364  CA4 SB2 7  
SB2 CA5 CA5 C 0 1 Y N N 2.826  17.933 27.981 0.928  -0.545 2.990  CA5 SB2 8  
SB2 CA6 CA6 C 0 1 Y N N 1.852  16.853 27.972 0.014  0.142  2.191  CA6 SB2 9  
SB2 NB1 NB1 N 0 1 Y N N 0.469  9.354  28.905 3.689  0.184  -4.551 NB1 SB2 10 
SB2 CB2 CB2 C 0 1 Y N N 0.033  10.130 27.884 3.936  -0.619 -3.534 CB2 SB2 11 
SB2 CB3 CB3 C 0 1 Y N N 0.560  11.449 27.685 3.083  -0.678 -2.453 CB3 SB2 12 
SB2 CB4 CB4 C 0 1 Y N N 1.572  11.953 28.598 1.939  0.131  -2.447 CB4 SB2 13 
SB2 CB5 CB5 C 0 1 Y N N 1.989  11.057 29.683 1.713  0.965  -3.551 CB5 SB2 14 
SB2 CB6 CB6 C 0 1 Y N N 1.408  9.765  29.789 2.624  0.963  -4.586 CB6 SB2 15 
SB2 NC1 NC1 N 0 1 Y N N 1.347  14.432 28.206 1.313  0.164  0.024  NC1 SB2 16 
SB2 CC2 CC2 C 0 1 Y N N 2.255  15.490 28.183 0.140  0.106  0.719  CC2 SB2 17 
SB2 NC3 NC3 N 0 1 Y N N 3.576  15.169 28.381 -0.858 0.008  -0.128 NC3 SB2 18 
SB2 CC4 CC4 C 0 1 Y N N 3.553  13.784 28.563 -0.384 0.008  -1.383 CC4 SB2 19 
SB2 CC5 CC5 C 0 1 Y N N 2.150  13.303 28.479 0.996  0.103  -1.313 CC5 SB2 20 
SB2 CD1 CD1 C 0 1 Y N N 5.338  13.337 30.169 -0.770 -0.895 -3.674 CD1 SB2 21 
SB2 CD2 CD2 C 0 1 Y N N 6.535  12.707 30.543 -1.525 -0.976 -4.826 CD2 SB2 22 
SB2 CD3 CD3 C 0 1 Y N N 7.189  11.834 29.638 -2.701 -0.251 -4.938 CD3 SB2 23 
SB2 CD4 CD4 C 0 1 Y N N 6.636  11.584 28.339 -3.123 0.558  -3.896 CD4 SB2 24 
SB2 CD5 CD5 C 0 1 Y N N 5.427  12.219 27.960 -2.378 0.641  -2.738 CD5 SB2 25 
SB2 CD6 CD6 C 0 1 Y N N 4.755  13.110 28.880 -1.191 -0.082 -2.622 CD6 SB2 26 
SB2 FD3 FD3 F 0 1 N N N 8.355  11.233 30.035 -3.437 -0.334 -6.068 FD3 SB2 27 
SB2 H11 1H1 H 0 1 N N N 2.826  22.133 28.011 -1.640 -1.311 8.029  H11 SB2 28 
SB2 H12 2H1 H 0 1 N N N 1.518  23.422 28.132 -2.385 -1.045 6.434  H12 SB2 29 
SB2 H13 3H1 H 0 1 N N N 1.618  22.285 29.390 -0.948 -2.084 6.583  H13 SB2 30 
SB2 HA1 HA1 H 0 1 N N N -0.322 16.441 27.760 -1.731 1.398  2.176  HA1 SB2 31 
SB2 HA2 HA2 H 0 1 N N N -0.986 18.818 27.431 -1.933 1.450  4.627  HA2 SB2 32 
SB2 HA4 HA4 H 0 1 N N N 3.204  20.077 27.809 1.515  -1.036 4.983  HA4 SB2 33 
SB2 HA5 HA5 H 0 1 N N N 3.898  17.723 28.129 1.731  -1.106 2.534  HA5 SB2 34 
SB2 HB2 HB2 H 0 1 N N N -0.738 9.695  27.225 4.821  -1.239 -3.548 HB2 SB2 35 
SB2 HB3 HB3 H 0 1 N N N 0.194  12.064 26.845 3.292  -1.338 -1.625 HB3 SB2 36 
SB2 HB5 HB5 H 0 1 N N N 2.746  11.357 30.426 0.844  1.605  -3.586 HB5 SB2 37 
SB2 HB6 HB6 H 0 1 N N N 1.695  9.057  30.584 2.462  1.606  -5.439 HB6 SB2 38 
SB2 HN1 HN1 H 0 1 N N N 0.338  14.473 28.058 2.203  0.235  0.403  HN1 SB2 39 
SB2 HD1 HD1 H 0 1 N N N 4.852  14.014 30.892 0.145  -1.460 -3.587 HD1 SB2 40 
SB2 HD2 HD2 H 0 1 N N N 6.959  12.897 31.543 -1.200 -1.605 -5.641 HD2 SB2 41 
SB2 HD4 HD4 H 0 1 N N N 7.140  10.903 27.632 -4.040 1.121  -3.989 HD4 SB2 42 
SB2 HD5 HD5 H 0 1 N N N 5.012  12.021 26.957 -2.708 1.272  -1.926 HD5 SB2 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 
SB2 O2  S1  DOUB N N 1  
SB2 C1  S1  SING N N 2  
SB2 C1  H11 SING N N 3  
SB2 C1  H12 SING N N 4  
SB2 C1  H13 SING N N 5  
SB2 S1  CA3 SING N N 6  
SB2 CA1 CA2 DOUB Y N 7  
SB2 CA1 CA6 SING Y N 8  
SB2 CA1 HA1 SING N N 9  
SB2 CA2 CA3 SING Y N 10 
SB2 CA2 HA2 SING N N 11 
SB2 CA3 CA4 DOUB Y N 12 
SB2 CA4 CA5 SING Y N 13 
SB2 CA4 HA4 SING N N 14 
SB2 CA5 CA6 DOUB Y N 15 
SB2 CA5 HA5 SING N N 16 
SB2 CA6 CC2 SING N N 17 
SB2 NB1 CB2 DOUB Y N 18 
SB2 NB1 CB6 SING Y N 19 
SB2 CB2 CB3 SING Y N 20 
SB2 CB2 HB2 SING N N 21 
SB2 CB3 CB4 DOUB Y N 22 
SB2 CB3 HB3 SING N N 23 
SB2 CB4 CB5 SING Y N 24 
SB2 CB4 CC5 SING N N 25 
SB2 CB5 CB6 DOUB Y N 26 
SB2 CB5 HB5 SING N N 27 
SB2 CB6 HB6 SING N N 28 
SB2 NC1 CC2 SING Y N 29 
SB2 NC1 CC5 SING Y N 30 
SB2 NC1 HN1 SING N N 31 
SB2 CC2 NC3 DOUB Y N 32 
SB2 NC3 CC4 SING Y N 33 
SB2 CC4 CC5 DOUB Y N 34 
SB2 CC4 CD6 SING N N 35 
SB2 CD1 CD2 DOUB Y N 36 
SB2 CD1 CD6 SING Y N 37 
SB2 CD1 HD1 SING N N 38 
SB2 CD2 CD3 SING Y N 39 
SB2 CD2 HD2 SING N N 40 
SB2 CD3 CD4 DOUB Y N 41 
SB2 CD3 FD3 SING N N 42 
SB2 CD4 CD5 SING Y N 43 
SB2 CD4 HD4 SING N N 44 
SB2 CD5 CD6 DOUB Y N 45 
SB2 CD5 HD5 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 
SB2 SMILES           ACDLabs              10.04 Fc4ccc(c2nc(c1ccc(S(=O)C)cc1)nc2c3ccncc3)cc4                                                                                                    
SB2 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)/t27-/m0/s1/f/h25H 
SB2 InChIKey         InChI                1.02b CDMGBJANTYXAIV-LAXDWQOMDY                                                                                                                       
SB2 SMILES_CANONICAL CACTVS               3.341 C[S@](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4                                                                                            
SB2 SMILES           CACTVS               3.341 C[S](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4                                                                                             
SB2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[S@](=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4                                                                                            
SB2 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 
SB2 "SYSTEMATIC NAME" ACDLabs              10.04 4-[4-(4-fluorophenyl)-2-{4-[(S)-methylsulfinyl]phenyl}-1H-imidazol-5-yl]pyridine 
SB2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[5-(4-fluorophenyl)-2-[4-[(S)-methylsulfinyl]phenyl]-3H-imidazol-4-yl]pyridine 
# 
