data_PFO # _chem_comp.id PFO _chem_comp.name "4-{4-(4-fluorophenyl)-1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-imidazol-5-yl}pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 F N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-18 _chem_comp.pdbx_modified_date 2015-08-07 _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 419.455 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PFO _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 4TN6 _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 PFO N3 N1 N 0 1 N N N -22.476 -6.381 37.409 -4.144 0.012 0.868 N3 PFO 1 PFO C4 C1 C 0 1 Y N N -19.204 2.659 40.822 5.445 -0.397 -1.186 C4 PFO 2 PFO N2 N2 N 0 1 Y N N -19.527 -1.256 38.954 1.322 -2.506 0.326 N2 PFO 3 PFO C7 C2 C 0 1 Y N N -20.545 -0.680 39.700 2.070 -1.407 0.120 C7 PFO 4 PFO C6 C3 C 0 1 Y N N -20.248 0.495 40.546 3.533 -1.371 -0.109 C6 PFO 5 PFO C9 C4 C 0 1 Y N N -20.063 -2.315 38.413 0.075 -2.162 0.491 C9 PFO 6 PFO C13 C5 C 0 1 N N N -22.831 -6.020 38.791 -3.261 0.410 1.972 C13 PFO 7 PFO C20 C6 C 0 1 Y N N -23.467 0.298 40.108 0.761 1.966 -0.743 C20 PFO 8 PFO C21 C7 C 0 1 Y N N -24.757 0.528 40.543 1.148 3.286 -0.879 C21 PFO 9 PFO C8 C8 C 0 1 Y N N -21.715 -1.407 39.550 1.219 -0.316 0.162 C8 PFO 10 PFO N5 N3 N 0 1 Y N N -25.610 -0.457 40.869 2.281 3.690 -0.324 N5 PFO 11 PFO C18 C9 C 0 1 Y N N -21.136 -9.181 34.433 -7.923 -1.240 -0.957 C18 PFO 12 PFO C16 C10 C 0 1 Y N N -22.571 -8.210 35.764 -6.418 0.008 0.011 C16 PFO 13 PFO C19 C11 C 0 1 Y N N -23.059 -1.030 40.041 1.586 1.101 -0.012 C19 PFO 14 PFO C1 C12 C 0 1 Y N N -20.718 0.573 41.861 4.365 -2.282 0.540 C1 PFO 15 PFO C2 C13 C 0 1 Y N N -20.459 1.688 42.640 5.726 -2.249 0.318 C2 PFO 16 PFO C3 C14 C 0 1 Y N N -19.720 2.708 42.092 6.268 -1.304 -0.539 C3 PFO 17 PFO C5 C15 C 0 1 Y N N -19.484 1.548 40.042 4.082 -0.426 -0.975 C5 PFO 18 PFO N1 N4 N 0 1 Y N N -21.383 -2.476 38.737 -0.041 -0.821 0.398 N1 PFO 19 PFO C10 C16 C 0 1 N N N -22.230 -3.625 38.337 -1.277 -0.046 0.525 C10 PFO 20 PFO C11 C17 C 0 1 N N N -21.998 -4.006 36.875 -2.237 -0.424 -0.606 C11 PFO 21 PFO C12 C18 C 0 1 N N N -22.804 -5.256 36.512 -3.550 0.344 -0.433 C12 PFO 22 PFO C14 C19 C 0 1 N N N -22.020 -4.817 39.274 -1.940 -0.356 1.871 C14 PFO 23 PFO C15 C20 C 0 1 N N N -23.170 -7.602 37.000 -5.472 0.623 1.010 C15 PFO 24 PFO C17 C21 C 0 1 Y N N -21.352 -8.969 35.732 -7.305 -1.070 0.236 C17 PFO 25 PFO O1 O1 O 0 1 Y N N -22.112 -8.629 33.696 -7.408 -0.321 -1.786 O1 PFO 26 PFO N4 N5 N 0 1 Y N N -23.043 -8.024 34.570 -6.574 0.358 -1.233 N4 PFO 27 PFO C22 C22 C 0 1 Y N N -25.130 -1.722 40.735 3.047 2.850 0.357 C22 PFO 28 PFO N6 N6 N 0 1 Y N N -23.869 -2.049 40.367 2.711 1.581 0.523 N6 PFO 29 PFO N7 N7 N 0 1 N N N -26.008 -2.717 40.824 4.223 3.315 0.920 N7 PFO 30 PFO F1 F1 F 0 1 N N N -19.551 3.843 42.815 7.603 -1.268 -0.745 F1 PFO 31 PFO H2 H2 H 0 1 N N N -18.595 3.465 40.440 5.872 0.338 -1.854 H2 PFO 32 PFO H3 H3 H 0 1 N N N -19.520 -2.996 37.774 -0.741 -2.846 0.673 H3 PFO 33 PFO H4 H4 H 0 1 N N N -23.902 -5.771 38.833 -3.066 1.480 1.913 H4 PFO 34 PFO H5 H5 H 0 1 N N N -22.628 -6.877 39.449 -3.742 0.180 2.922 H5 PFO 35 PFO H6 H6 H 0 1 N N N -22.808 1.108 39.834 -0.158 1.611 -1.185 H6 PFO 36 PFO H7 H7 H 0 1 N N N -25.097 1.550 40.625 0.533 3.980 -1.432 H7 PFO 37 PFO H8 H8 H 0 1 N N N -20.292 -9.722 34.030 -8.679 -1.973 -1.194 H8 PFO 38 PFO H9 H9 H 0 1 N N N -21.289 -0.246 42.273 3.945 -3.016 1.211 H9 PFO 39 PFO H10 H10 H 0 1 N N N -20.829 1.754 43.653 6.372 -2.954 0.820 H10 PFO 40 PFO H11 H11 H 0 1 N N N -19.106 1.497 39.032 3.441 0.282 -1.480 H11 PFO 41 PFO H12 H12 H 0 1 N N N -23.282 -3.317 38.431 -1.048 1.018 0.469 H12 PFO 42 PFO H13 H13 H 0 1 N N N -20.928 -4.207 36.719 -1.788 -0.166 -1.566 H13 PFO 43 PFO H14 H14 H 0 1 N N N -22.312 -3.173 36.230 -2.434 -1.495 -0.573 H14 PFO 44 PFO H15 H15 H 0 1 N N N -23.877 -5.029 36.599 -4.240 0.066 -1.230 H15 PFO 45 PFO H16 H16 H 0 1 N N N -22.573 -5.544 35.476 -3.353 1.415 -0.481 H16 PFO 46 PFO H17 H17 H 0 1 N N N -20.953 -5.082 39.291 -1.278 -0.050 2.681 H17 PFO 47 PFO H18 H18 H 0 1 N N N -22.346 -4.543 40.288 -2.133 -1.426 1.943 H18 PFO 48 PFO H19 H19 H 0 1 N N N -24.224 -7.360 36.800 -5.846 0.449 2.020 H19 PFO 49 PFO H20 H20 H 0 1 N N N -23.111 -8.334 37.819 -5.400 1.696 0.830 H20 PFO 50 PFO H21 H21 H 0 1 N N N -20.749 -9.293 36.567 -7.454 -1.629 1.148 H21 PFO 51 PFO H22 H22 H 0 1 N N N -25.559 -3.580 40.591 4.477 4.245 0.813 H22 PFO 52 PFO H23 H23 H 0 1 N N N -26.362 -2.767 41.758 4.793 2.711 1.421 H23 PFO 53 # 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 PFO O1 C18 SING Y N 1 PFO O1 N4 SING Y N 2 PFO C18 C17 DOUB Y N 3 PFO N4 C16 DOUB Y N 4 PFO C17 C16 SING Y N 5 PFO C16 C15 SING N N 6 PFO C12 C11 SING N N 7 PFO C12 N3 SING N N 8 PFO C11 C10 SING N N 9 PFO C15 N3 SING N N 10 PFO N3 C13 SING N N 11 PFO C10 N1 SING N N 12 PFO C10 C14 SING N N 13 PFO C9 N1 SING Y N 14 PFO C9 N2 DOUB Y N 15 PFO N1 C8 SING Y N 16 PFO C13 C14 SING N N 17 PFO N2 C7 SING Y N 18 PFO C8 C7 DOUB Y N 19 PFO C8 C19 SING N N 20 PFO C7 C6 SING N N 21 PFO C19 C20 DOUB Y N 22 PFO C19 N6 SING Y N 23 PFO C5 C6 DOUB Y N 24 PFO C5 C4 SING Y N 25 PFO C20 C21 SING Y N 26 PFO N6 C22 DOUB Y N 27 PFO C21 N5 DOUB Y N 28 PFO C6 C1 SING Y N 29 PFO C22 N7 SING N N 30 PFO C22 N5 SING Y N 31 PFO C4 C3 DOUB Y N 32 PFO C1 C2 DOUB Y N 33 PFO C3 C2 SING Y N 34 PFO C3 F1 SING N N 35 PFO C4 H2 SING N N 36 PFO C9 H3 SING N N 37 PFO C13 H4 SING N N 38 PFO C13 H5 SING N N 39 PFO C20 H6 SING N N 40 PFO C21 H7 SING N N 41 PFO C18 H8 SING N N 42 PFO C1 H9 SING N N 43 PFO C2 H10 SING N N 44 PFO C5 H11 SING N N 45 PFO C10 H12 SING N N 46 PFO C11 H13 SING N N 47 PFO C11 H14 SING N N 48 PFO C12 H15 SING N N 49 PFO C12 H16 SING N N 50 PFO C14 H17 SING N N 51 PFO C14 H18 SING N N 52 PFO C15 H19 SING N N 53 PFO C15 H20 SING N N 54 PFO C17 H21 SING N N 55 PFO N7 H22 SING N N 56 PFO N7 H23 SING N N 57 # 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 PFO SMILES ACDLabs 12.01 "Fc1ccc(cc1)c3ncn(c3c2nc(ncc2)N)C5CCN(Cc4nocc4)CC5" PFO InChI InChI 1.03 "InChI=1S/C22H22FN7O/c23-16-3-1-15(2-4-16)20-21(19-5-9-25-22(24)27-19)30(14-26-20)18-6-10-29(11-7-18)13-17-8-12-31-28-17/h1-5,8-9,12,14,18H,6-7,10-11,13H2,(H2,24,25,27)" PFO InChIKey InChI 1.03 XPWHRQHBPRSUAW-UHFFFAOYSA-N PFO SMILES_CANONICAL CACTVS 3.385 "Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCN(CC4)Cc5ccon5" PFO SMILES CACTVS 3.385 "Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCN(CC4)Cc5ccon5" PFO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2c(n(cn2)C3CCN(CC3)Cc4ccon4)c5ccnc(n5)N)F" PFO SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2c(n(cn2)C3CCN(CC3)Cc4ccon4)c5ccnc(n5)N)F" # 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 PFO "SYSTEMATIC NAME" ACDLabs 12.01 "4-{4-(4-fluorophenyl)-1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-imidazol-5-yl}pyrimidin-2-amine" PFO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]pyrimidin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PFO "Create component" 2014-06-18 RCSB PFO "Modify descriptor" 2014-09-05 RCSB PFO "Initial release" 2015-08-12 RCSB #