data_BFX
# 
_chem_comp.id                                    BFX 
_chem_comp.name                                  "4-{4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl}-N-(2-chlorobenzyl)-N-cyclopropyl-1,2,5,6-tetrahydropyridine-3-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H31 Br Cl F N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-10-08 
_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                        597.945 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BFX 
_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        3K1W 
_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 
BFX BR1  BR1  BR 0 0 N N N -14.108 -12.432 -6.786  -7.565  -1.364 1.531  BR1  BFX 1  
BFX C2   C2   C  0 1 Y N N -12.231 -12.168 -6.723  -7.735  0.138  0.394  C2   BFX 2  
BFX C3   C3   C  0 1 Y N N -11.417 -13.242 -7.009  -6.624  0.628  -0.278 C3   BFX 3  
BFX C4   C4   C  0 1 Y N N -11.677 -10.934 -6.411  -8.966  0.744  0.228  C4   BFX 4  
BFX O5   O5   O  0 1 N N N -12.005 -14.439 -7.320  -5.414  0.029  -0.121 O5   BFX 5  
BFX C6   C6   C  0 1 Y N N -10.036 -13.096 -6.994  -6.750  1.729  -1.112 C6   BFX 6  
BFX C7   C7   C  0 1 Y N N -10.286 -10.773 -6.387  -9.091  1.841  -0.603 C7   BFX 7  
BFX C8   C8   C  0 1 N N N -11.235 -15.642 -7.278  -4.315  0.587  -0.844 C8   BFX 8  
BFX C9   C9   C  0 1 Y N N -9.470  -11.862 -6.677  -7.983  2.336  -1.271 C9   BFX 9  
BFX C10  C10  C  0 1 N N N -11.996 -16.837 -7.820  -3.046  -0.213 -0.542 C10  BFX 10 
BFX F11  F11  F  0 1 N N N -8.129  -11.762 -6.665  -8.108  3.409  -2.082 F11  BFX 11 
BFX C12  C12  C  0 1 N N N -11.164 -18.086 -7.523  -1.870  0.384  -1.316 C12  BFX 12 
BFX C13  C13  C  0 1 Y N N -10.043 -18.332 -8.533  -0.621  -0.405 -1.019 C13  BFX 13 
BFX C14  C14  C  0 1 Y N N -8.728  -18.507 -8.102  -0.289  -1.492 -1.808 C14  BFX 14 
BFX C15  C15  C  0 1 Y N N -10.330 -18.387 -9.901  0.192   -0.035 0.039  C15  BFX 15 
BFX C16  C16  C  0 1 Y N N -7.672  -18.738 -8.973  0.852   -2.219 -1.543 C16  BFX 16 
BFX C17  C17  C  0 1 Y N N -9.268  -18.637 -10.775 1.337   -0.751 0.317  C17  BFX 17 
BFX C18  C18  C  0 1 Y N N -7.951  -18.797 -10.341 1.676   -1.855 -0.473 C18  BFX 18 
BFX C19  C19  C  0 1 N N N -6.869  -19.084 -11.345 2.896   -2.625 -0.182 C19  BFX 19 
BFX C20  C20  C  0 1 N N N -5.697  -18.407 -11.459 4.085   -2.026 -0.317 C20  BFX 20 
BFX C21  C21  C  0 1 N N N -7.160  -20.291 -12.224 2.761   -4.056 0.261  C21  BFX 21 
BFX C22  C22  C  0 1 N N N -5.289  -17.371 -10.491 4.120   -0.624 -0.738 C22  BFX 22 
BFX C23  C23  C  0 1 N N N -4.688  -18.766 -12.540 5.385   -2.731 -0.055 C23  BFX 23 
BFX C24  C24  C  0 1 N N N -6.021  -20.661 -13.155 4.105   -4.772 0.105  C24  BFX 24 
BFX O25  O25  O  0 1 N N N -4.296  -17.649 -9.848  3.081   -0.024 -0.945 O25  BFX 25 
BFX N26  N26  N  0 1 N N N -5.925  -16.189 -10.294 5.302   0.003  -0.896 N26  BFX 26 
BFX N27  N27  N  0 1 N N N -5.317  -19.493 -13.629 5.151   -3.950 0.730  N27  BFX 27 
BFX C28  C28  C  0 1 N N N -7.117  -15.712 -11.015 6.552   -0.756 -0.803 C28  BFX 28 
BFX C29  C29  C  0 1 N N N -5.528  -15.276 -9.212  5.339   1.444  -1.161 C29  BFX 29 
BFX C30  C30  C  0 1 N N N -6.867  -15.646 -12.526 7.471   -0.461 0.385  C30  BFX 30 
BFX C31  C31  C  0 1 N N N -6.873  -14.362 -11.692 7.860   0.008  -1.019 C31  BFX 31 
BFX C32  C32  C  0 1 Y N N -4.299  -14.426 -9.516  5.092   2.196  0.121  C32  BFX 32 
BFX C33  C33  C  0 1 Y N N -3.897  -13.467 -8.606  6.160   2.674  0.859  C33  BFX 33 
BFX C34  C34  C  0 1 Y N N -3.544  -14.554 -10.679 3.798   2.415  0.556  C34  BFX 34 
BFX CL35 CL35 CL 0 0 N N N -4.828  -13.256 -7.099  7.785   2.406  0.309  CL35 BFX 35 
BFX C36  C36  C  0 1 Y N N -2.796  -12.652 -8.825  5.933   3.366  2.036  C36  BFX 36 
BFX C37  C37  C  0 1 Y N N -2.430  -13.742 -10.906 3.572   3.106  1.732  C37  BFX 37 
BFX C38  C38  C  0 1 Y N N -2.048  -12.791 -9.979  4.639   3.579  2.473  C38  BFX 38 
BFX H4   H4   H  0 1 N N N -12.320 -10.096 -6.186  -9.831  0.359  0.747  H4   BFX 39 
BFX H6   H6   H  0 1 N N N -9.401  -13.938 -7.228  -5.887  2.113  -1.636 H6   BFX 40 
BFX H7   H7   H  0 1 N N N -9.851  -9.814  -6.146  -10.054 2.313  -0.732 H7   BFX 41 
BFX H8   H8   H  0 1 N N N -10.331 -15.499 -7.888  -4.524  0.547  -1.912 H8   BFX 42 
BFX H8A  H8A  H  0 1 N N N -10.964 -15.846 -6.232  -4.170  1.625  -0.541 H8A  BFX 43 
BFX H10  H10  H  0 1 N N N -12.979 -16.912 -7.333  -2.837  -0.173 0.527  H10  BFX 44 
BFX H10A H10A H  0 0 N N N -12.145 -16.731 -8.905  -3.191  -1.250 -0.845 H10A BFX 45 
BFX H12  H12  H  0 1 N N N -10.708 -17.964 -6.529  -2.079  0.344  -2.385 H12  BFX 46 
BFX H12A H12A H  0 0 N N N -11.836 -18.956 -7.540  -1.725  1.421  -1.013 H12A BFX 47 
BFX H14  H14  H  0 1 N N N -8.522  -18.461 -7.043  -0.926  -1.772 -2.634 H14  BFX 48 
BFX H15  H15  H  0 1 N N N -11.335 -18.242 -10.268 -0.071  0.818  0.647  H15  BFX 49 
BFX H16  H16  H  0 1 N N N -6.665  -18.868 -8.604  1.110   -3.067 -2.159 H16  BFX 50 
BFX H17  H17  H  0 1 N N N -9.476  -18.710 -11.832 1.970   -0.461 1.143  H17  BFX 51 
BFX H21  H21  H  0 1 N N N -7.356  -21.151 -11.567 2.454   -4.084 1.307  H21  BFX 52 
BFX H21A H21A H  0 0 N N N -8.042  -20.059 -12.840 2.010   -4.556 -0.350 H21A BFX 53 
BFX H23  H23  H  0 1 N N N -4.249  -17.839 -12.938 5.849   -2.997 -1.005 H23  BFX 54 
BFX H23A H23A H  0 0 N N N -3.903  -19.397 -12.098 6.051   -2.068 0.497  H23A BFX 55 
BFX H24  H24  H  0 1 N N N -5.313  -21.303 -12.610 4.061   -5.744 0.598  H24  BFX 56 
BFX H24A H24A H  0 0 N N N -6.433  -21.200 -14.021 4.327   -4.906 -0.953 H24A BFX 57 
BFX HN27 HN27 H  0 0 N N N -5.970  -18.888 -14.085 6.005   -4.475 0.845  HN27 BFX 58 
BFX H28  H28  H  0 1 N N N -7.901  -16.128 -10.365 6.505   -1.785 -1.159 H28  BFX 59 
BFX H29  H29  H  0 1 N N N -6.370  -14.594 -9.022  6.316   1.715  -1.560 H29  BFX 60 
BFX H29A H29A H  0 0 N N N -5.304  -15.885 -8.324  4.566   1.699  -1.887 H29A BFX 61 
BFX H30  H30  H  0 1 N N N -6.080  -16.099 -13.147 7.145   0.297  1.097  H30  BFX 62 
BFX H30A H30A H  0 0 N N N -7.494  -15.957 -13.375 8.028   -1.296 0.809  H30A BFX 63 
BFX H31  H31  H  0 1 N N N -7.507  -13.465 -11.757 8.674   -0.519 -1.517 H31  BFX 64 
BFX H31A H31A H  0 0 N N N -6.090  -13.607 -11.529 7.791   1.075  -1.230 H31A BFX 65 
BFX H34  H34  H  0 1 N N N -3.824  -15.292 -11.416 2.964   2.046  -0.022 H34  BFX 66 
BFX H36  H36  H  0 1 N N N -2.523  -11.907 -8.092  6.766   3.738  2.613  H36  BFX 67 
BFX H37  H37  H  0 1 N N N -1.861  -13.859 -11.816 2.561   3.277  2.071  H37  BFX 68 
BFX H38  H38  H  0 1 N N N -1.182  -12.169 -10.153 4.462   4.119  3.391  H38  BFX 69 
# 
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 
BFX BR1 C2   SING N N 1  
BFX C2  C3   DOUB Y N 2  
BFX C2  C4   SING Y N 3  
BFX C3  O5   SING N N 4  
BFX C3  C6   SING Y N 5  
BFX C4  C7   DOUB Y N 6  
BFX O5  C8   SING N N 7  
BFX C6  C9   DOUB Y N 8  
BFX C7  C9   SING Y N 9  
BFX C8  C10  SING N N 10 
BFX C9  F11  SING N N 11 
BFX C10 C12  SING N N 12 
BFX C12 C13  SING N N 13 
BFX C13 C14  DOUB Y N 14 
BFX C13 C15  SING Y N 15 
BFX C14 C16  SING Y N 16 
BFX C15 C17  DOUB Y N 17 
BFX C16 C18  DOUB Y N 18 
BFX C17 C18  SING Y N 19 
BFX C18 C19  SING N N 20 
BFX C19 C20  DOUB N N 21 
BFX C19 C21  SING N N 22 
BFX C20 C22  SING N N 23 
BFX C20 C23  SING N N 24 
BFX C21 C24  SING N N 25 
BFX C22 O25  DOUB N N 26 
BFX C22 N26  SING N N 27 
BFX C23 N27  SING N N 28 
BFX C24 N27  SING N N 29 
BFX N26 C28  SING N N 30 
BFX N26 C29  SING N N 31 
BFX C28 C30  SING N N 32 
BFX C28 C31  SING N N 33 
BFX C29 C32  SING N N 34 
BFX C30 C31  SING N N 35 
BFX C32 C33  DOUB Y N 36 
BFX C32 C34  SING Y N 37 
BFX C33 CL35 SING N N 38 
BFX C33 C36  SING Y N 39 
BFX C34 C37  DOUB Y N 40 
BFX C36 C38  DOUB Y N 41 
BFX C37 C38  SING Y N 42 
BFX C4  H4   SING N N 43 
BFX C6  H6   SING N N 44 
BFX C7  H7   SING N N 45 
BFX C8  H8   SING N N 46 
BFX C8  H8A  SING N N 47 
BFX C10 H10  SING N N 48 
BFX C10 H10A SING N N 49 
BFX C12 H12  SING N N 50 
BFX C12 H12A SING N N 51 
BFX C14 H14  SING N N 52 
BFX C15 H15  SING N N 53 
BFX C16 H16  SING N N 54 
BFX C17 H17  SING N N 55 
BFX C21 H21  SING N N 56 
BFX C21 H21A SING N N 57 
BFX C23 H23  SING N N 58 
BFX C23 H23A SING N N 59 
BFX C24 H24  SING N N 60 
BFX C24 H24A SING N N 61 
BFX N27 HN27 SING N N 62 
BFX C28 H28  SING N N 63 
BFX C29 H29  SING N N 64 
BFX C29 H29A SING N N 65 
BFX C30 H30  SING N N 66 
BFX C30 H30A SING N N 67 
BFX C31 H31  SING N N 68 
BFX C31 H31A SING N N 69 
BFX C34 H34  SING N N 70 
BFX C36 H36  SING N N 71 
BFX C37 H37  SING N N 72 
BFX C38 H38  SING N N 73 
# 
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 
BFX SMILES           ACDLabs              11.02 "Clc1ccccc1CN(C(=O)C4=C(c2ccc(cc2)CCCOc3cc(F)ccc3Br)CCNC4)C5CC5"                                                                                                                                   
BFX SMILES_CANONICAL CACTVS               3.352 "Fc1ccc(Br)c(OCCCc2ccc(cc2)C3=C(CNCC3)C(=O)N(Cc4ccccc4Cl)C5CC5)c1"                                                                                                                                 
BFX SMILES           CACTVS               3.352 "Fc1ccc(Br)c(OCCCc2ccc(cc2)C3=C(CNCC3)C(=O)N(Cc4ccccc4Cl)C5CC5)c1"                                                                                                                                 
BFX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)CN(C2CC2)C(=O)C3=C(CCNC3)c4ccc(cc4)CCCOc5cc(ccc5Br)F)Cl"                                                                                                                               
BFX SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)CN(C2CC2)C(=O)C3=C(CCNC3)c4ccc(cc4)CCCOc5cc(ccc5Br)F)Cl"                                                                                                                               
BFX InChI            InChI                1.03  "InChI=1S/C31H31BrClFN2O2/c32-28-14-11-24(34)18-30(28)38-17-3-4-21-7-9-22(10-8-21)26-15-16-35-19-27(26)31(37)36(25-12-13-25)20-23-5-1-2-6-29(23)33/h1-2,5-11,14,18,25,35H,3-4,12-13,15-17,19-20H2" 
BFX InChIKey         InChI                1.03  GNQKDXQPKKYVIX-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 
BFX "SYSTEMATIC NAME" ACDLabs              11.02 "4-{4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl}-N-(2-chlorobenzyl)-N-cyclopropyl-1,2,5,6-tetrahydropyridine-3-carboxamide"          
BFX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-[4-[3-(2-bromo-5-fluoro-phenoxy)propyl]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BFX "Create component"     2009-10-08 PDBJ 
BFX "Modify aromatic_flag" 2011-06-04 RCSB 
BFX "Modify descriptor"    2011-06-04 RCSB 
# 
