data_6BF
# 
_chem_comp.id                                    6BF 
_chem_comp.name                                  "1-methyl-4-[4-(4-{3-[(piperidin-4-yl)methoxy]pyridin-4-yl}-1H-pyrazol-1-yl)phenyl]piperazine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H32 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-03-01 
_chem_comp.pdbx_modified_date                    2016-05-27 
_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                        432.561 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6BF 
_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        5IH9 
_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 
6BF C1  C1  C 0 1 Y N N -6.962 -7.601  5.234  -4.044 4.319  -0.718 C1  6BF 1  
6BF C2  C2  C 0 1 Y N N -6.318 -9.830  5.402  -5.211 2.327  -0.664 C2  6BF 2  
6BF C3  C3  C 0 1 Y N N -5.619 -9.801  4.166  -4.109 1.644  -0.179 C3  6BF 3  
6BF O1  O1  O 0 1 N N N -4.926 -10.877 3.628  -4.181 0.311  0.076  O1  6BF 4  
6BF C11 C4  C 0 1 Y N N -2.259 -9.032  -3.095 3.727  1.181  -0.685 C11 6BF 5  
6BF C12 C5  C 0 1 Y N N -1.580 -10.278 -2.976 4.443  0.363  0.178  C12 6BF 6  
6BF C13 C6  C 0 1 Y N N -1.669 -10.980 -1.737 3.799  -0.258 1.242  C13 6BF 7  
6BF C14 C7  C 0 1 Y N N -2.397 -10.401 -0.671 2.447  -0.061 1.439  C14 6BF 8  
6BF C15 C8  C 0 1 N N N 0.154  -11.825 -3.996 6.076  -0.355 -1.372 C15 6BF 9  
6BF C16 C9  C 0 1 N N N 0.355  -12.538 -5.363 7.587  -0.484 -1.579 C16 6BF 10 
6BF C17 C10 C 0 1 N N N -0.318 -10.513 -6.538 7.881  -0.862 0.793  C17 6BF 11 
6BF C18 C11 C 0 1 N N N -0.607 -9.810  -5.199 6.369  -0.733 1.001  C18 6BF 12 
6BF C19 C12 C 0 1 N N N 0.866  -12.214 -7.664 9.583  -1.590 -0.768 C19 6BF 13 
6BF C20 C13 C 0 1 N N N -3.111 -14.066 4.487  -4.325 -2.491 -0.784 C20 6BF 14 
6BF C21 C14 C 0 1 N N N -1.932 -14.857 3.866  -4.264 -3.989 -0.475 C21 6BF 15 
6BF C22 C15 C 0 1 N N N -1.013 -12.795 2.828  -6.560 -3.982 0.299  C22 6BF 16 
6BF C23 C16 C 0 1 N N N -2.117 -11.940 3.499  -6.690 -2.484 0.013  C23 6BF 17 
6BF C24 C17 C 0 1 N N N -3.419 -12.758 3.700  -5.320 -1.819 0.166  C24 6BF 18 
6BF C25 C18 C 0 1 N N N -4.512 -11.981 4.449  -5.431 -0.332 -0.178 C25 6BF 19 
6BF N1  N1  N 0 1 Y N N -6.932 -8.750  5.934  -5.147 3.621  -0.915 N1  6BF 20 
6BF C4  C19 C 0 1 Y N N -5.661 -8.583  3.423  -2.915 2.347  0.034  C4  6BF 21 
6BF C5  C20 C 0 1 Y N N -6.315 -7.458  4.007  -2.898 3.716  -0.241 C5  6BF 22 
6BF C6  C21 C 0 1 Y N N -4.345 -9.320  1.336  -0.449 1.733  0.021  C6  6BF 23 
6BF C7  C22 C 0 1 Y N N -4.968 -8.390  2.138  -1.706 1.658  0.548  C7  6BF 24 
6BF C8  C23 C 0 1 Y N N -4.848 -7.155  1.435  -1.646 0.808  1.670  C8  6BF 25 
6BF N2  N2  N 0 1 Y N N -4.168 -7.322  0.309  -0.412 0.397  1.803  N2  6BF 26 
6BF N3  N3  N 0 1 Y N N -3.820 -8.632  0.268  0.358  0.958  0.777  N3  6BF 27 
6BF C9  C24 C 0 1 Y N N -3.073 -9.159  -0.813 1.732  0.758  0.576  C9  6BF 28 
6BF C10 C25 C 0 1 Y N N -2.987 -8.459  -2.035 2.375  1.378  -0.487 C10 6BF 29 
6BF N4  N4  N 0 1 N N N -0.867 -10.767 -4.107 5.812  0.163  -0.022 N4  6BF 30 
6BF N5  N5  N 0 1 N N N 0.724  -11.537 -6.385 8.144  -1.380 -0.556 N5  6BF 31 
6BF N6  N6  N 0 1 N N N -0.750 -14.014 3.612  -5.599 -4.579 -0.637 N6  6BF 32 
6BF H1  H1  H 0 1 N N N -7.507 -6.760  5.637  -4.038 5.376  -0.938 H1  6BF 33 
6BF H2  H2  H 0 1 N N N -6.361 -10.763 5.945  -6.134 1.795  -0.840 H2  6BF 34 
6BF H3  H3  H 0 1 N N N -2.214 -8.505  -4.037 4.228  1.668  -1.509 H3  6BF 35 
6BF H4  H4  H 0 1 N N N -1.188 -11.939 -1.615 4.356  -0.895 1.913  H4  6BF 36 
6BF H5  H5  H 0 1 N N N -2.440 -10.917 0.277  1.947  -0.544 2.265  H5  6BF 37 
6BF H6  H6  H 0 1 N N N -0.170 -12.563 -3.248 5.666  0.332  -2.112 H6  6BF 38 
6BF H7  H7  H 0 1 N N N 1.107  -11.376 -3.679 5.609  -1.333 -1.484 H7  6BF 39 
6BF H8  H8  H 0 1 N N N -0.580 -13.037 -5.658 7.785  -0.896 -2.569 H8  6BF 40 
6BF H9  H9  H 0 1 N N N 1.157  -13.285 -5.274 8.052  0.498  -1.495 H9  6BF 41 
6BF H10 H10 H 0 1 N N N 0.019  -9.765  -7.271 8.348  0.116  0.905  H10 6BF 42 
6BF H11 H11 H 0 1 N N N -1.241 -10.991 -6.899 8.292  -1.549 1.533  H11 6BF 43 
6BF H12 H12 H 0 1 N N N 0.263  -9.193  -4.929 5.905  -1.715 0.916  H12 6BF 44 
6BF H13 H13 H 0 1 N N N -1.490 -9.165  -5.322 6.172  -0.321 1.991  H13 6BF 45 
6BF H14 H14 H 0 1 N N N 1.641  -12.990 -7.585 9.956  -2.309 -0.038 H14 6BF 46 
6BF H15 H15 H 0 1 N N N -0.092 -12.679 -7.941 9.750  -1.974 -1.774 H15 6BF 47 
6BF H16 H16 H 0 1 N N N 1.155  -11.484 -8.435 10.110 -0.644 -0.647 H16 6BF 48 
6BF H17 H17 H 0 1 N N N -2.855 -13.804 5.524  -3.338 -2.051 -0.649 H17 6BF 49 
6BF H18 H18 H 0 1 N N N -4.008 -14.703 4.481  -4.651 -2.345 -1.814 H18 6BF 50 
6BF H19 H19 H 0 1 N N N -2.265 -15.293 2.912  -3.567 -4.473 -1.161 H19 6BF 51 
6BF H20 H20 H 0 1 N N N -1.647 -15.663 4.558  -3.924 -4.134 0.550  H20 6BF 52 
6BF H21 H21 H 0 1 N N N -1.341 -13.079 1.817  -6.209 -4.127 1.321  H21 6BF 53 
6BF H22 H22 H 0 1 N N N -0.089 -12.203 2.760  -7.531 -4.461 0.177  H22 6BF 54 
6BF H23 H23 H 0 1 N N N -1.756 -11.594 4.479  -7.054 -2.338 -1.004 H23 6BF 55 
6BF H24 H24 H 0 1 N N N -2.335 -11.071 2.861  -7.392 -2.038 0.718  H24 6BF 56 
6BF H25 H25 H 0 1 N N N -3.807 -13.037 2.709  -4.973 -1.930 1.194  H25 6BF 57 
6BF H26 H26 H 0 1 N N N -4.114 -11.606 5.403  -6.207 0.126  0.435  H26 6BF 58 
6BF H27 H27 H 0 1 N N N -5.370 -12.641 4.644  -5.688 -0.222 -1.232 H27 6BF 59 
6BF H28 H28 H 0 1 N N N -6.309 -6.503  3.503  -2.000 4.295  -0.084 H28 6BF 60 
6BF H29 H29 H 0 1 N N N -4.281 -10.384 1.512  -0.154 2.305  -0.847 H29 6BF 61 
6BF H30 H30 H 0 1 N N N -5.255 -6.213  1.773  -2.475 0.542  2.309  H30 6BF 62 
6BF H31 H31 H 0 1 N N N -3.471 -7.501  -2.155 1.818  2.015  -1.158 H31 6BF 63 
6BF H33 H33 H 0 1 N N N -0.078 -14.563 3.116  -5.566 -5.582 -0.531 H33 6BF 64 
# 
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 
6BF C19 N5  SING N N 1  
6BF C17 N5  SING N N 2  
6BF C17 C18 SING N N 3  
6BF N5  C16 SING N N 4  
6BF C16 C15 SING N N 5  
6BF C18 N4  SING N N 6  
6BF N4  C15 SING N N 7  
6BF N4  C12 SING N N 8  
6BF C11 C12 DOUB Y N 9  
6BF C11 C10 SING Y N 10 
6BF C12 C13 SING Y N 11 
6BF C10 C9  DOUB Y N 12 
6BF C13 C14 DOUB Y N 13 
6BF C9  C14 SING Y N 14 
6BF C9  N3  SING N N 15 
6BF N3  N2  SING Y N 16 
6BF N3  C6  SING Y N 17 
6BF N2  C8  DOUB Y N 18 
6BF C6  C7  DOUB Y N 19 
6BF C8  C7  SING Y N 20 
6BF C7  C4  SING N N 21 
6BF C22 C23 SING N N 22 
6BF C22 N6  SING N N 23 
6BF C4  C5  DOUB Y N 24 
6BF C4  C3  SING Y N 25 
6BF C23 C24 SING N N 26 
6BF N6  C21 SING N N 27 
6BF O1  C3  SING N N 28 
6BF O1  C25 SING N N 29 
6BF C24 C25 SING N N 30 
6BF C24 C20 SING N N 31 
6BF C21 C20 SING N N 32 
6BF C5  C1  SING Y N 33 
6BF C3  C2  DOUB Y N 34 
6BF C1  N1  DOUB Y N 35 
6BF C2  N1  SING Y N 36 
6BF C1  H1  SING N N 37 
6BF C2  H2  SING N N 38 
6BF C11 H3  SING N N 39 
6BF C13 H4  SING N N 40 
6BF C14 H5  SING N N 41 
6BF C15 H6  SING N N 42 
6BF C15 H7  SING N N 43 
6BF C16 H8  SING N N 44 
6BF C16 H9  SING N N 45 
6BF C17 H10 SING N N 46 
6BF C17 H11 SING N N 47 
6BF C18 H12 SING N N 48 
6BF C18 H13 SING N N 49 
6BF C19 H14 SING N N 50 
6BF C19 H15 SING N N 51 
6BF C19 H16 SING N N 52 
6BF C20 H17 SING N N 53 
6BF C20 H18 SING N N 54 
6BF C21 H19 SING N N 55 
6BF C21 H20 SING N N 56 
6BF C22 H21 SING N N 57 
6BF C22 H22 SING N N 58 
6BF C23 H23 SING N N 59 
6BF C23 H24 SING N N 60 
6BF C24 H25 SING N N 61 
6BF C25 H26 SING N N 62 
6BF C25 H27 SING N N 63 
6BF C5  H28 SING N N 64 
6BF C6  H29 SING N N 65 
6BF C8  H30 SING N N 66 
6BF C10 H31 SING N N 67 
6BF N6  H33 SING N N 68 
# 
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 
6BF SMILES           ACDLabs              12.01 "c2ncc(OCC1CCNCC1)c(c2)c3cn(nc3)c4ccc(cc4)N5CCN(CC5)C"                                                                                                                     
6BF InChI            InChI                1.03  "InChI=1S/C25H32N6O/c1-29-12-14-30(15-13-29)22-2-4-23(5-3-22)31-18-21(16-28-31)24-8-11-27-17-25(24)32-19-20-6-9-26-10-7-20/h2-5,8,11,16-18,20,26H,6-7,9-10,12-15,19H2,1H3" 
6BF InChIKey         InChI                1.03  BLFBSGVUERKSST-UHFFFAOYSA-N                                                                                                                                                
6BF SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)c2ccc(cc2)n3cc(cn3)c4ccncc4OCC5CCNCC5"                                                                                                                         
6BF SMILES           CACTVS               3.385 "CN1CCN(CC1)c2ccc(cc2)n3cc(cn3)c4ccncc4OCC5CCNCC5"                                                                                                                         
6BF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN1CCN(CC1)c2ccc(cc2)n3cc(cn3)c4ccncc4OCC5CCNCC5"                                                                                                                         
6BF SMILES           "OpenEye OEToolkits" 2.0.4 "CN1CCN(CC1)c2ccc(cc2)n3cc(cn3)c4ccncc4OCC5CCNCC5"                                                                                                                         
# 
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 
6BF "SYSTEMATIC NAME" ACDLabs              12.01 "1-methyl-4-[4-(4-{3-[(piperidin-4-yl)methoxy]pyridin-4-yl}-1H-pyrazol-1-yl)phenyl]piperazine" 
6BF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-methyl-4-[4-[4-[3-(piperidin-4-ylmethoxy)pyridin-4-yl]pyrazol-1-yl]phenyl]piperazine"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6BF "Create component" 2016-03-01 RCSB 
6BF "Initial release"  2016-06-01 RCSB 
# 
