data_IZX
# 
_chem_comp.id                                    IZX 
_chem_comp.name                                  "1-{4-[(R)-phenyl(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-1-benzothiophen-2-yl}methanediamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H20 N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-01-22 
_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                        428.506 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IZX 
_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        3LC5 
_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 
IZX C1   C1   C 0 1 Y N N -13.408 -6.431  6.851  2.938  -0.043 -0.462 C1   IZX 1  
IZX C2   C2   C 0 1 Y N N -13.067 -5.632  7.928  4.071  0.295  -1.205 C2   IZX 2  
IZX C3   C3   C 0 1 Y N N -13.707 -5.864  5.619  1.741  0.682  -0.675 C3   IZX 3  
IZX C4   C4   C 0 1 Y N N -13.013 -4.258  7.826  4.005  1.331  -2.143 C4   IZX 4  
IZX C5   C5   C 0 1 Y N N -13.657 -4.466  5.505  1.700  1.696  -1.604 C5   IZX 5  
IZX C6   C6   C 0 1 Y N N -13.311 -3.669  6.595  2.832  2.020  -2.339 C6   IZX 6  
IZX C7   C7   C 0 1 Y N N -13.399 -7.784  7.174  3.201  -1.138 0.458  C7   IZX 7  
IZX C8   C8   C 0 1 Y N N -13.049 -7.979  8.502  4.432  -1.605 0.426  C8   IZX 8  
IZX S9   S9   S 0 1 Y N N -12.781 -6.552  9.200  5.413  -0.745 -0.745 S9   IZX 9  
IZX C10  C10  C 0 1 N N N -12.941 -9.269  9.194  4.934  -2.735 1.288  C10  IZX 10 
IZX N11  N11  N 0 1 N N N -13.305 -10.386 8.630  3.828  -3.656 1.582  N11  IZX 11 
IZX N12  N12  N 0 1 N N N -12.441 -9.284  10.477 5.997  -3.459 0.577  N12  IZX 12 
IZX O13  O13  O 0 1 N N N -14.032 -6.714  4.596  0.627  0.375  0.041  O13  IZX 13 
IZX C14  C14  C 0 1 N N R -14.262 -6.451  3.212  -0.577 1.061  -0.306 C14  IZX 14 
IZX C15  C15  C 0 1 Y N N -15.744 -6.589  2.915  -0.620 2.391  0.401  C15  IZX 15 
IZX C16  C16  C 0 1 Y N N -16.419 -5.624  2.177  -0.088 2.515  1.671  C16  IZX 16 
IZX C17  C17  C 0 1 Y N N -16.435 -7.669  3.444  -1.185 3.487  -0.221 C17  IZX 17 
IZX C18  C18  C 0 1 Y N N -17.776 -5.759  1.946  -0.127 3.735  2.321  C18  IZX 18 
IZX C19  C19  C 0 1 Y N N -17.792 -7.807  3.212  -1.224 4.707  0.428  C19  IZX 19 
IZX C20  C20  C 0 1 Y N N -18.458 -6.852  2.468  -0.698 4.830  1.700  C20  IZX 20 
IZX C21  C21  C 0 1 Y N N -13.347 -7.386  2.445  -1.765 0.232  0.109  C21  IZX 21 
IZX O22  O22  O 0 1 Y N N -13.599 -8.461  1.912  -1.925 -0.397 1.278  O22  IZX 22 
IZX N23  N23  N 0 1 Y N N -12.571 -8.928  1.396  -2.991 -0.975 1.296  N23  IZX 23 
IZX N24  N24  N 0 1 Y N N -12.057 -7.070  2.324  -2.838 -0.002 -0.604 N24  IZX 24 
IZX C25  C25  C 0 1 Y N N -11.557 -8.077  1.634  -3.623 -0.788 0.167  C25  IZX 25 
IZX C26  C26  C 0 1 Y N N -10.135 -8.171  1.234  -4.955 -1.331 -0.197 C26  IZX 26 
IZX C27  C27  C 0 1 Y N N -9.182  -7.319  1.804  -5.657 -2.126 0.707  C27  IZX 27 
IZX C28  C28  C 0 1 Y N N -9.742  -9.098  0.280  -5.512 -1.042 -1.441 C28  IZX 28 
IZX C29  C29  C 0 1 Y N N -7.845  -7.395  1.425  -6.896 -2.628 0.363  C29  IZX 29 
IZX C30  C30  C 0 1 Y N N -8.405  -9.172  -0.094 -6.751 -1.550 -1.775 C30  IZX 30 
IZX C31  C31  C 0 1 Y N N -7.459  -8.325  0.472  -7.441 -2.343 -0.876 C31  IZX 31 
IZX H4   H4   H 0 1 N N N -12.746 -3.651  8.679  4.882  1.592  -2.717 H4   IZX 32 
IZX H5   H5   H 0 1 N N N -13.890 -4.001  4.559  0.783  2.244  -1.761 H5   IZX 33 
IZX H6   H6   H 0 1 N N N -13.273 -2.595  6.488  2.791  2.817  -3.066 H6   IZX 34 
IZX H7   H7   H 0 1 N N N -13.634 -8.579  6.481  2.444  -1.538 1.117  H7   IZX 35 
IZX HN1C HN1C H 0 0 N N N -13.153 -11.145 9.263  3.402  -3.993 0.732  HN1C IZX 36 
IZX HN12 HN12 H 0 0 N N N -12.426 -10.224 10.818 6.394  -4.181 1.159  HN12 IZX 37 
IZX HN1A HN1A H 0 0 N N N -11.512 -8.915  10.477 5.655  -3.842 -0.291 HN1A IZX 38 
IZX H14  H14  H 0 1 N N N -14.018 -5.424  2.903  -0.606 1.222  -1.384 H14  IZX 39 
IZX H16  H16  H 0 1 N N N -15.885 -4.771  1.785  0.358  1.659  2.156  H16  IZX 40 
IZX H17  H17  H 0 1 N N N -15.913 -8.404  4.038  -1.597 3.391  -1.215 H17  IZX 41 
IZX H18  H18  H 0 1 N N N -18.303 -5.019  1.363  0.288  3.832  3.313  H18  IZX 42 
IZX H19  H19  H 0 1 N N N -18.328 -8.656  3.610  -1.666 5.564  -0.059 H19  IZX 43 
IZX H20  H20  H 0 1 N N N -19.518 -6.956  2.290  -0.729 5.783  2.208  H20  IZX 44 
IZX H27  H27  H 0 1 N N N -9.487  -6.595  2.545  -5.232 -2.350 1.674  H27  IZX 45 
IZX H28  H28  H 0 1 N N N -10.470 -9.758  -0.169 -4.974 -0.423 -2.144 H28  IZX 46 
IZX H29  H29  H 0 1 N N N -7.115  -6.735  1.869  -7.440 -3.246 1.062  H29  IZX 47 
IZX H30  H30  H 0 1 N N N -8.097  -9.897  -0.833 -7.183 -1.327 -2.739 H30  IZX 48 
IZX H31  H31  H 0 1 N N N -6.424  -8.391  0.170  -8.411 -2.738 -1.141 H31  IZX 49 
IZX H10  H10  H 0 1 N N N -13.300 -9.649  8.226  5.330  -2.333 2.221  H10  IZX 50 
IZX HN1D HN1D H 0 0 N N N -14.276 -10.339 8.394  4.139  -4.423 2.159  HN1D IZX 51 
# 
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 
IZX C3  C1   DOUB Y N 1  
IZX C1  C7   SING Y N 2  
IZX C1  C2   SING Y N 3  
IZX C4  C2   DOUB Y N 4  
IZX C2  S9   SING Y N 5  
IZX O13 C3   SING N N 6  
IZX C5  C3   SING Y N 7  
IZX C6  C4   SING Y N 8  
IZX C4  H4   SING N N 9  
IZX C5  C6   DOUB Y N 10 
IZX C5  H5   SING N N 11 
IZX C6  H6   SING N N 12 
IZX C7  C8   DOUB Y N 13 
IZX C7  H7   SING N N 14 
IZX C8  C10  SING N N 15 
IZX C8  S9   SING Y N 16 
IZX N11 C10  SING N N 17 
IZX C10 N12  SING N N 18 
IZX N11 HN1C SING N N 19 
IZX N12 HN12 SING N N 20 
IZX N12 HN1A SING N N 21 
IZX C14 O13  SING N N 22 
IZX C21 C14  SING N N 23 
IZX C15 C14  SING N N 24 
IZX C14 H14  SING N N 25 
IZX C16 C15  DOUB Y N 26 
IZX C15 C17  SING Y N 27 
IZX C18 C16  SING Y N 28 
IZX C16 H16  SING N N 29 
IZX C19 C17  DOUB Y N 30 
IZX C17 H17  SING N N 31 
IZX C18 C20  DOUB Y N 32 
IZX C18 H18  SING N N 33 
IZX C20 C19  SING Y N 34 
IZX C19 H19  SING N N 35 
IZX C20 H20  SING N N 36 
IZX O22 C21  SING Y N 37 
IZX N24 C21  DOUB Y N 38 
IZX N23 O22  SING Y N 39 
IZX N23 C25  DOUB Y N 40 
IZX C25 N24  SING Y N 41 
IZX C26 C25  SING Y N 42 
IZX C28 C26  DOUB Y N 43 
IZX C26 C27  SING Y N 44 
IZX C29 C27  DOUB Y N 45 
IZX C27 H27  SING N N 46 
IZX C30 C28  SING Y N 47 
IZX C28 H28  SING N N 48 
IZX C31 C29  SING Y N 49 
IZX C29 H29  SING N N 50 
IZX C30 C31  DOUB Y N 51 
IZX C30 H30  SING N N 52 
IZX C31 H31  SING N N 53 
IZX C10 H10  SING N N 54 
IZX N11 HN1D SING N N 55 
# 
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 
IZX SMILES_CANONICAL CACTVS               3.352 "NC(N)c1sc2cccc(O[C@@H](c3onc(n3)c4ccccc4)c5ccccc5)c2c1"                                                                                                   
IZX SMILES           CACTVS               3.352 "NC(N)c1sc2cccc(O[CH](c3onc(n3)c4ccccc4)c5ccccc5)c2c1"                                                                                                     
IZX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2nc(on2)[C@@H](c3ccccc3)Oc4cccc5c4cc(s5)C(N)N"                                                                                                 
IZX SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2nc(on2)C(c3ccccc3)Oc4cccc5c4cc(s5)C(N)N"                                                                                                      
IZX InChI            InChI                1.03  "InChI=1S/C24H20N4O2S/c25-22(26)20-14-17-18(12-7-13-19(17)31-20)29-21(15-8-3-1-4-9-15)24-27-23(28-30-24)16-10-5-2-6-11-16/h1-14,21-22H,25-26H2/t21-/m1/s1" 
IZX InChIKey         InChI                1.03  VBSNODZWDZSFEZ-OAQYLSRUSA-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 
IZX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[4-[(R)-phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-1-benzothiophen-2-yl]methanediamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IZX "Create component"     2010-01-22 RCSB 
IZX "Modify aromatic_flag" 2011-06-04 RCSB 
IZX "Modify descriptor"    2011-06-04 RCSB 
# 
