data_547
# 
_chem_comp.id                                    547 
_chem_comp.name                                  2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H26 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "FURANOPYRIDINE 8" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-12 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        398.500 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     547 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
547 C1   C1   C 0 1 Y N N 23.313 35.204 82.692 2.173  -4.425  0.690  C1   547 1  
547 N2   N2   N 0 1 Y N N 24.611 34.997 82.353 1.876  -5.708  0.382  N2   547 2  
547 C3   C3   C 0 1 Y N N 25.633 35.839 82.769 1.375  -6.397  1.425  C3   547 3  
547 C4   C4   C 0 1 Y N N 25.367 36.959 83.592 1.154  -5.918  2.716  C4   547 4  
547 C5   C5   C 0 1 Y N N 23.976 37.204 83.984 1.479  -4.572  2.995  C5   547 5  
547 C6   C6   C 0 1 Y N N 22.954 36.298 83.521 2.003  -3.823  1.930  C6   547 6  
547 O9   O9   O 0 1 Y N N 26.956 35.721 82.487 1.004  -7.708  1.349  O9   547 7  
547 C10  C10  C 0 1 Y N N 27.572 36.784 83.118 0.550  -8.065  2.578  C10  547 8  
547 C11  C11  C 0 1 Y N N 26.557 37.628 83.863 0.621  -7.006  3.452  C11  547 9  
547 C12  C12  C 0 1 Y N N 26.712 38.856 84.682 0.208  -7.085  4.824  C12  547 10 
547 C13  C13  C 0 1 Y N N 27.022 40.112 84.056 -1.111 -6.790  5.175  C13  547 11 
547 C14  C14  C 0 1 Y N N 27.184 41.283 84.865 -1.512 -6.865  6.508  C14  547 12 
547 C15  C15  C 0 1 Y N N 27.037 41.189 86.299 -0.596 -7.236  7.493  C15  547 13 
547 C16  C16  C 0 1 Y N N 26.722 39.928 86.932 0.722  -7.530  7.143  C16  547 14 
547 C17  C17  C 0 1 Y N N 26.562 38.759 86.120 1.124  -7.455  5.810  C17  547 15 
547 C23  C23  C 0 1 Y N N 29.053 36.992 83.027 0.110  -9.430  2.679  C23  547 16 
547 C24  C24  C 0 1 Y N N 29.786 36.242 82.045 -1.221 -9.761  2.411  C24  547 17 
547 C25  C25  C 0 1 Y N N 31.205 36.427 81.923 -1.648 -11.085 2.509  C25  547 18 
547 C26  C26  C 0 1 Y N N 31.889 37.371 82.780 -0.745 -12.083 2.875  C26  547 19 
547 C27  C27  C 0 1 Y N N 31.168 38.121 83.763 0.584  -11.758 3.143  C27  547 20 
547 C28  C28  C 0 1 Y N N 29.764 37.930 83.880 1.011  -10.433 3.045  C28  547 21 
547 N34  N34  N 0 1 N N N 23.670 38.280 84.791 1.301  -3.987  4.242  N34  547 22 
547 C35  C35  C 0 1 N N N 22.313 38.593 85.220 1.626  -2.618  4.540  C35  547 23 
547 C36  C36  C 0 1 N N N 22.246 39.834 86.115 1.347  -2.270  5.992  C36  547 24 
547 N39  N39  N 0 1 N N N 23.026 41.002 85.634 1.656  -0.874  6.294  N39  547 25 
547 C42  C42  C 0 1 N N N 23.234 41.871 86.824 1.315  -0.552  7.686  C42  547 26 
547 C43  C43  C 0 1 N N N 24.034 43.127 86.431 1.650  0.907   8.002  C43  547 27 
547 N44  N44  N 0 1 N N N 23.311 43.845 85.340 3.059  1.209   7.742  N44  547 28 
547 C45  C45  C 0 1 N N N 23.098 42.970 84.144 3.396  0.876   6.356  C45  547 29 
547 C46  C46  C 0 1 N N N 22.274 41.739 84.580 3.071  -0.584  6.029  C46  547 30 
547 H1   H1   H 0 1 N N N 22.549 34.532 82.329 2.580  -3.848  -0.137 H1   547 31 
547 H6   H6   H 0 1 N N N 21.923 36.451 83.803 2.276  -2.781  2.071  H6   547 32 
547 H13  H13  H 0 1 N N N 27.132 40.173 82.983 -1.837 -6.500  4.419  H13  547 33 
547 H14  H14  H 0 1 N N N 27.415 42.232 84.405 -2.538 -6.635  6.780  H14  547 34 
547 H15  H15  H 0 1 N N N 27.164 42.073 86.907 -0.909 -7.295  8.531  H15  547 35 
547 H16  H16  H 0 1 N N N 26.609 39.868 88.004 1.435  -7.819  7.910  H16  547 36 
547 H17  H17  H 0 1 N N N 26.330 37.809 86.578 2.154  -7.688  5.554  H17  547 37 
547 H24  H24  H 0 1 N N N 29.273 35.543 81.402 -1.937 -8.993  2.125  H24  547 38 
547 H25  H25  H 0 1 N N N 31.762 35.861 81.191 -2.684 -11.338 2.301  H25  547 39 
547 H26  H26  H 0 1 N N N 32.955 37.511 82.677 -1.077 -13.115 2.951  H26  547 40 
547 H27  H27  H 0 1 N N N 31.682 38.821 84.405 1.287  -12.535 3.427  H27  547 41 
547 H28  H28  H 0 1 N N N 29.214 38.494 84.619 2.051  -10.196 3.257  H28  547 42 
547 HN34 HN34 H 0 0 N N N 24.183 38.127 85.636 0.920  -4.566  4.986  HN34 547 43 
547 H351 1H35 H 0 0 N N N 21.700 38.777 84.325 1.021  -1.993  3.877  H351 547 44 
547 H352 2H35 H 0 0 N N N 21.943 37.739 85.806 2.682  -2.469  4.290  H352 547 45 
547 H361 1H36 H 0 0 N N N 21.192 40.141 86.179 1.938  -2.890  6.673  H361 547 46 
547 H362 2H36 H 0 0 N N N 22.688 39.543 87.080 0.286  -2.419  6.217  H362 547 47 
547 H421 1H42 H 0 0 N N N 22.256 42.175 87.226 1.850  -1.215  8.379  H421 547 48 
547 H422 2H42 H 0 0 N N N 23.796 41.310 87.585 0.242  -0.708  7.847  H422 547 49 
547 H431 1H43 H 0 0 N N N 25.034 42.833 86.079 1.009  1.580   7.417  H431 547 50 
547 H432 2H43 H 0 0 N N N 24.138 43.788 87.304 1.438  1.104   9.059  H432 547 51 
547 HN44 HN44 H 0 0 N N N 23.853 44.639 85.064 3.232  2.200   7.906  HN44 547 52 
547 H451 1H45 H 0 0 N N N 24.069 42.645 83.742 4.467  1.049   6.202  H451 547 53 
547 H452 2H45 H 0 0 N N N 22.561 43.526 83.361 2.862  1.547   5.670  H452 547 54 
547 H461 1H46 H 0 0 N N N 21.303 42.067 84.979 3.291  -0.762  4.969  H461 547 55 
547 H462 2H46 H 0 0 N N N 22.103 41.080 83.716 3.720  -1.249  6.615  H462 547 56 
# 
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 
547 C1  N2   DOUB Y N 1  
547 C1  C6   SING Y N 2  
547 C1  H1   SING N N 3  
547 N2  C3   SING Y N 4  
547 C3  O9   SING Y N 5  
547 C3  C4   DOUB Y N 6  
547 C4  C11  SING Y N 7  
547 C4  C5   SING Y N 8  
547 C5  C6   DOUB Y N 9  
547 C5  N34  SING N N 10 
547 C6  H6   SING N N 11 
547 O9  C10  SING Y N 12 
547 C10 C23  SING N N 13 
547 C10 C11  DOUB Y N 14 
547 C11 C12  SING N N 15 
547 C12 C13  DOUB Y N 16 
547 C12 C17  SING Y N 17 
547 C13 C14  SING Y N 18 
547 C13 H13  SING N N 19 
547 C14 C15  DOUB Y N 20 
547 C14 H14  SING N N 21 
547 C15 C16  SING Y N 22 
547 C15 H15  SING N N 23 
547 C16 C17  DOUB Y N 24 
547 C16 H16  SING N N 25 
547 C17 H17  SING N N 26 
547 C23 C24  SING Y N 27 
547 C23 C28  DOUB Y N 28 
547 C24 C25  DOUB Y N 29 
547 C24 H24  SING N N 30 
547 C25 C26  SING Y N 31 
547 C25 H25  SING N N 32 
547 C26 C27  DOUB Y N 33 
547 C26 H26  SING N N 34 
547 C27 C28  SING Y N 35 
547 C27 H27  SING N N 36 
547 C28 H28  SING N N 37 
547 N34 C35  SING N N 38 
547 N34 HN34 SING N N 39 
547 C35 C36  SING N N 40 
547 C35 H351 SING N N 41 
547 C35 H352 SING N N 42 
547 C36 N39  SING N N 43 
547 C36 H361 SING N N 44 
547 C36 H362 SING N N 45 
547 N39 C46  SING N N 46 
547 N39 C42  SING N N 47 
547 C42 C43  SING N N 48 
547 C42 H421 SING N N 49 
547 C42 H422 SING N N 50 
547 C43 N44  SING N N 51 
547 C43 H431 SING N N 52 
547 C43 H432 SING N N 53 
547 N44 C45  SING N N 54 
547 N44 HN44 SING N N 55 
547 C45 C46  SING N N 56 
547 C45 H451 SING N N 57 
547 C45 H452 SING N N 58 
547 C46 H461 SING N N 59 
547 C46 H462 SING N N 60 
# 
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 
547 SMILES           ACDLabs              10.04 n1ccc(c2c1oc(c2c3ccccc3)c4ccccc4)NCCN5CCNCC5                                                                                                         
547 InChI            InChI                1.02b InChI=1/C25H26N4O/c1-3-7-19(8-4-1)22-23-21(27-15-18-29-16-13-26-14-17-29)11-12-28-25(23)30-24(22)20-9-5-2-6-10-20/h1-12,26H,13-18H2,(H,27,28)/f/h27H 
547 InChIKey         InChI                1.02b QUIQCYFSBGOBKE-LELJVTLKCU                                                                                                                            
547 SMILES_CANONICAL CACTVS               3.341 C1CN(CCN1)CCNc2ccnc3oc(c4ccccc4)c(c5ccccc5)c23                                                                                                       
547 SMILES           CACTVS               3.341 C1CN(CCN1)CCNc2ccnc3oc(c4ccccc4)c(c5ccccc5)c23                                                                                                       
547 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2c3c(ccnc3oc2c4ccccc4)NCCN5CCNCC5                                                                                                         
547 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2c3c(ccnc3oc2c4ccccc4)NCCN5CCNCC5                                                                                                         
# 
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 
547 "SYSTEMATIC NAME" ACDLabs              10.04 2,3-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-b]pyridin-4-amine 
547 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,3-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-b]pyridin-4-amine 
# 
