data_B11
# 
_chem_comp.id                                    B11 
_chem_comp.name                                  N-[3-(4-FLUOROPHENOXY)PHENYL]-4-[(2-HYDROXYBENZYL)AMINO]PIPERIDINE-1-SULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H26 F N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-06-27 
_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                         ? 
_chem_comp.formula_weight                        471.544 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B11 
_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        1ZZ2 
_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 
B11 C1   C1   C 0 1 Y N N 28.839 68.568 16.579 6.314  -2.021 -0.703 C1   B11 1  
B11 C2   C2   C 0 1 Y N N 29.920 68.244 15.658 5.878  -3.272 -0.313 C2   B11 2  
B11 C3   C3   C 0 1 Y N N 31.283 68.713 15.898 4.743  -3.398 0.467  C3   B11 3  
B11 C4   C4   C 0 1 Y N N 31.602 69.505 17.075 4.041  -2.273 0.857  C4   B11 4  
B11 C5   C5   C 0 1 Y N N 30.513 69.808 17.990 4.477  -1.018 0.475  C5   B11 5  
B11 C6   C6   C 0 1 Y N N 29.150 69.364 17.755 5.613  -0.890 -0.312 C6   B11 6  
B11 O7   O7   O 0 1 N N N 28.297 69.730 18.573 6.040  0.342  -0.694 O7   B11 7  
B11 C8   C8   C 0 1 N N N 30.745 70.521 19.301 3.713  0.208  0.901  C8   B11 8  
B11 N9   N9   N 0 1 N N N 30.664 71.983 19.174 2.863  0.665  -0.207 N9   B11 9  
B11 C10  C10  C 0 1 N N N 31.076 72.783 20.338 2.149  1.856  0.272  C10  B11 10 
B11 C11  C11  C 0 1 N N N 30.855 74.258 20.003 1.757  2.730  -0.922 C11  B11 11 
B11 C12  C12  C 0 1 N N N 31.441 75.192 21.046 1.043  3.988  -0.416 C12  B11 12 
B11 N13  N13  N 0 1 N N N 32.876 74.902 21.254 -0.086 3.582  0.432  N13  B11 13 
B11 C14  C14  C 0 1 N N N 33.174 73.496 21.598 0.166  2.670  1.555  C14  B11 14 
B11 C15  C15  C 0 1 N N N 32.568 72.537 20.582 0.890  1.426  1.028  C15  B11 15 
B11 S16  S16  S 0 1 N N N 33.760 76.126 22.196 -1.614 4.144  0.127  S16  B11 16 
B11 N17  N17  N 0 1 N N N 33.749 77.691 21.449 -2.337 3.074  -0.910 N17  B11 17 
B11 O18  O18  O 0 1 N N N 32.959 76.246 23.724 -2.319 4.028  1.355  O18  B11 18 
B11 O19  O19  O 0 1 N N N 35.371 75.541 22.323 -1.443 5.344  -0.613 O19  B11 19 
B11 C20  C20  C 0 1 Y N N 34.122 77.840 20.096 -2.598 1.766  -0.494 C20  B11 20 
B11 C21  C21  C 0 1 Y N N 34.638 76.760 19.266 -2.306 0.700  -1.333 C21  B11 21 
B11 C22  C22  C 0 1 Y N N 35.016 77.105 17.904 -2.562 -0.597 -0.915 C22  B11 22 
B11 C23  C23  C 0 1 Y N N 34.854 78.465 17.413 -3.118 -0.825 0.336  C23  B11 23 
B11 C24  C24  C 0 1 Y N N 34.335 79.519 18.263 -3.413 0.239  1.168  C24  B11 24 
B11 C25  C25  C 0 1 Y N N 33.970 79.205 19.633 -3.155 1.532  0.757  C25  B11 25 
B11 O26  O26  O 0 1 N N N 35.588 76.175 17.127 -2.272 -1.644 -1.731 O26  B11 26 
B11 C27  C27  C 0 1 Y N N 36.266 76.492 16.017 -2.514 -2.776 -1.019 C27  B11 27 
B11 C28  C28  C 0 1 Y N N 35.711 76.000 14.767 -3.751 -3.400 -1.105 C28  B11 28 
B11 C29  C29  C 0 1 Y N N 36.403 76.357 13.538 -3.995 -4.551 -0.381 C29  B11 29 
B11 C30  C30  C 0 1 Y N N 37.605 77.176 13.575 -3.007 -5.082 0.431  C30  B11 30 
B11 C31  C31  C 0 1 Y N N 38.148 77.646 14.846 -1.772 -4.461 0.518  C31  B11 31 
B11 C32  C32  C 0 1 Y N N 37.474 77.305 16.091 -1.523 -3.313 -0.209 C32  B11 32 
B11 F1   F1   F 0 1 N N N 38.237 77.590 12.292 -3.248 -6.207 1.139  F1   B11 33 
B11 H1   H1   H 0 1 N N N 27.809 68.219 16.390 7.201  -1.924 -1.312 H1   B11 34 
B11 H2   H2   H 0 1 N N N 29.703 67.634 14.765 6.424  -4.153 -0.617 H2   B11 35 
B11 H3   H3   H 0 1 N N N 32.082 68.465 15.180 4.403  -4.377 0.770  H3   B11 36 
B11 H4   H4   H 0 1 N N N 32.628 69.861 17.266 3.155  -2.373 1.466  H4   B11 37 
B11 HO7  HO7  H 0 1 N N N 28.500 70.250 19.341 5.609  0.538  -1.537 HO7  B11 38 
B11 H81  1H8  H 0 1 N N N 30.047 70.148 20.087 3.088  -0.034 1.762  H81  B11 39 
B11 H82  2H8  H 0 1 N N N 31.714 70.212 19.758 4.414  0.998  1.171  H82  B11 40 
B11 HN9  HN9  H 0 1 N N N 29.718 72.247 18.898 3.484  0.974  -0.939 HN9  B11 41 
B11 H10  H10  H 0 1 N N N 30.490 72.505 21.245 2.797  2.424  0.940  H10  B11 42 
B11 H111 1H11 H 0 0 N N N 31.244 74.499 18.986 2.653  3.016  -1.473 H111 B11 43 
B11 H112 2H11 H 0 0 N N N 29.773 74.472 19.837 1.089  2.171  -1.577 H112 B11 44 
B11 H121 1H12 H 0 0 N N N 31.267 76.262 20.787 1.738  4.593  0.165  H121 B11 45 
B11 H122 2H12 H 0 0 N N N 30.868 75.157 22.002 0.675  4.564  -1.265 H122 B11 46 
B11 H141 1H14 H 0 0 N N N 34.269 73.327 21.716 0.790  3.168  2.298  H141 B11 47 
B11 H142 2H14 H 0 0 N N N 32.849 73.251 22.636 -0.781 2.377  2.008  H142 B11 48 
B11 H151 1H15 H 0 0 N N N 32.752 71.477 20.876 0.230  0.880  0.354  H151 B11 49 
B11 H152 2H15 H 0 0 N N N 33.136 72.562 19.623 1.168  0.785  1.864  H152 B11 50 
B11 H17  H17  H 0 1 N N N 34.325 78.317 22.010 -2.579 3.356  -1.806 H17  B11 51 
B11 H21  H21  H 0 1 N N N 34.737 75.730 19.650 -1.873 0.879  -2.306 H21  B11 52 
B11 H23  H23  H 0 1 N N N 35.131 78.702 16.372 -3.320 -1.835 0.661  H23  B11 53 
B11 H24  H24  H 0 1 N N N 34.219 80.544 17.873 -3.846 0.058  2.141  H24  B11 54 
B11 H25  H25  H 0 1 N N N 33.585 79.987 20.308 -3.386 2.361  1.409  H25  B11 55 
B11 H28  H28  H 0 1 N N N 34.799 75.379 14.751 -4.522 -2.986 -1.737 H28  B11 56 
B11 H29  H29  H 0 1 N N N 36.012 76.003 12.568 -4.957 -5.036 -0.448 H29  B11 57 
B11 H31  H31  H 0 1 N N N 39.065 78.257 14.865 -1.003 -4.876 1.151  H31  B11 58 
B11 H32  H32  H 0 1 N N N 37.866 77.652 17.061 -0.560 -2.829 -0.142 H32  B11 59 
# 
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 
B11 C1  C2   DOUB Y N 1  
B11 C1  C6   SING Y N 2  
B11 C1  H1   SING N N 3  
B11 C2  C3   SING Y N 4  
B11 C2  H2   SING N N 5  
B11 C3  C4   DOUB Y N 6  
B11 C3  H3   SING N N 7  
B11 C4  C5   SING Y N 8  
B11 C4  H4   SING N N 9  
B11 C5  C6   DOUB Y N 10 
B11 C5  C8   SING N N 11 
B11 C6  O7   SING N N 12 
B11 O7  HO7  SING N N 13 
B11 C8  N9   SING N N 14 
B11 C8  H81  SING N N 15 
B11 C8  H82  SING N N 16 
B11 N9  C10  SING N N 17 
B11 N9  HN9  SING N N 18 
B11 C10 C11  SING N N 19 
B11 C10 C15  SING N N 20 
B11 C10 H10  SING N N 21 
B11 C11 C12  SING N N 22 
B11 C11 H111 SING N N 23 
B11 C11 H112 SING N N 24 
B11 C12 N13  SING N N 25 
B11 C12 H121 SING N N 26 
B11 C12 H122 SING N N 27 
B11 N13 C14  SING N N 28 
B11 N13 S16  SING N N 29 
B11 C14 C15  SING N N 30 
B11 C14 H141 SING N N 31 
B11 C14 H142 SING N N 32 
B11 C15 H151 SING N N 33 
B11 C15 H152 SING N N 34 
B11 S16 N17  SING N N 35 
B11 S16 O18  DOUB N N 36 
B11 S16 O19  DOUB N N 37 
B11 N17 C20  SING N N 38 
B11 N17 H17  SING N N 39 
B11 C20 C21  DOUB Y N 40 
B11 C20 C25  SING Y N 41 
B11 C21 C22  SING Y N 42 
B11 C21 H21  SING N N 43 
B11 C22 C23  DOUB Y N 44 
B11 C22 O26  SING N N 45 
B11 C23 C24  SING Y N 46 
B11 C23 H23  SING N N 47 
B11 C24 C25  DOUB Y N 48 
B11 C24 H24  SING N N 49 
B11 C25 H25  SING N N 50 
B11 O26 C27  SING N N 51 
B11 C27 C28  DOUB Y N 52 
B11 C27 C32  SING Y N 53 
B11 C28 C29  SING Y N 54 
B11 C28 H28  SING N N 55 
B11 C29 C30  DOUB Y N 56 
B11 C29 H29  SING N N 57 
B11 C30 C31  SING Y N 58 
B11 C30 F1   SING N N 59 
B11 C31 C32  DOUB Y N 60 
B11 C31 H31  SING N N 61 
B11 C32 H32  SING N N 62 
# 
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 
B11 SMILES           ACDLabs              10.04 O=S(=O)(Nc2cccc(Oc1ccc(F)cc1)c2)N4CCC(NCc3ccccc3O)CC4                                                                                                        
B11 InChI            InChI                1.02b InChI=1/C24H26FN3O4S/c25-19-8-10-22(11-9-19)32-23-6-3-5-21(16-23)27-33(30,31)28-14-12-20(13-15-28)26-17-18-4-1-2-7-24(18)29/h1-11,16,20,26-27,29H,12-15,17H2 
B11 InChIKey         InChI                1.02b JHHBGNIRSUTQAS-UHFFFAOYAG                                                                                                                                    
B11 SMILES_CANONICAL CACTVS               3.341 Oc1ccccc1CNC2CCN(CC2)[S](=O)(=O)Nc3cccc(Oc4ccc(F)cc4)c3                                                                                                      
B11 SMILES           CACTVS               3.341 Oc1ccccc1CNC2CCN(CC2)[S](=O)(=O)Nc3cccc(Oc4ccc(F)cc4)c3                                                                                                      
B11 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)CNC2CCN(CC2)S(=O)(=O)Nc3cccc(c3)Oc4ccc(cc4)F)O                                                                                                    
B11 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)CNC2CCN(CC2)S(=O)(=O)Nc3cccc(c3)Oc4ccc(cc4)F)O                                                                                                    
# 
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 
B11 "SYSTEMATIC NAME" ACDLabs              10.04 N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxybenzyl)amino]piperidine-1-sulfonamide       
B11 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxyphenyl)methylamino]piperidine-1-sulfonamide 
# 
