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 #