data_PIX # _chem_comp.id PIX _chem_comp.name "4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C19 H19 F3 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-11 _chem_comp.pdbx_modified_date 2011-12-06 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces TF6 _chem_comp.formula_weight 380.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PIX _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 2WAP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 PIX O9 O9 O 0 1 N N N -12.591 -11.423 -4.623 -7.845 -1.397 0.887 O9 PIX 1 PIX C8 C8 C 0 1 N N N -13.542 -11.207 -3.872 -6.891 -1.532 0.146 C8 PIX 2 PIX N3 N3 N 0 1 N N N -14.698 -10.693 -4.278 -6.023 -0.516 -0.027 N3 PIX 3 PIX C2 C2 C 0 1 N N N -15.772 -10.472 -3.302 -6.216 0.762 0.673 C2 PIX 4 PIX C1 C1 C 0 1 N N N -16.412 -9.108 -3.565 -4.931 1.108 1.432 C1 PIX 5 PIX C4 C4 C 0 1 N N N -14.912 -10.387 -5.690 -4.861 -0.666 -0.914 C4 PIX 6 PIX C5 C5 C 0 1 N N N -15.601 -9.042 -5.854 -3.594 -0.300 -0.134 C5 PIX 7 PIX C6 C6 C 0 1 N N N -16.846 -8.906 -5.000 -3.750 1.098 0.458 C6 PIX 8 PIX C7 C7 C 0 1 N N N -17.437 -7.509 -5.106 -2.470 1.477 1.206 C7 PIX 9 PIX C12 C12 C 0 1 Y N N -18.110 -7.277 -6.429 -1.331 1.587 0.226 C12 PIX 10 PIX C13 C13 C 0 1 Y N N -19.466 -7.500 -6.557 -1.058 2.798 -0.384 C13 PIX 11 PIX C14 C14 C 0 1 Y N N -20.111 -7.287 -7.767 -0.014 2.902 -1.284 C14 PIX 12 PIX C15 C15 C 0 1 Y N N -19.389 -6.846 -8.857 0.761 1.795 -1.575 C15 PIX 13 PIX C17 C17 C 0 1 Y N N -17.386 -6.827 -7.516 -0.555 0.480 -0.057 C17 PIX 14 PIX C16 C16 C 0 1 Y N N -18.032 -6.632 -8.720 0.490 0.580 -0.964 C16 PIX 15 PIX O18 O18 O 0 1 N N N -17.325 -6.184 -9.771 1.250 -0.510 -1.250 O18 PIX 16 PIX C19 C19 C 0 1 Y N N -17.192 -4.839 -9.923 2.530 -0.529 -0.800 C19 PIX 17 PIX C20 C20 C 0 1 Y N N -17.885 -3.939 -9.106 3.375 -1.567 -1.173 C20 PIX 18 PIX C21 C21 C 0 1 Y N N -17.715 -2.580 -9.297 4.679 -1.575 -0.708 C21 PIX 19 PIX N24 N24 N 0 1 Y N N -16.358 -4.390 -10.892 2.964 0.444 -0.015 N24 PIX 20 PIX C23 C23 C 0 1 Y N N -16.187 -3.072 -11.092 4.201 0.464 0.444 C23 PIX 21 PIX C24 C24 C 0 1 Y N N -16.864 -2.133 -10.306 5.093 -0.539 0.118 C24 PIX 22 PIX C25 C25 C 0 1 N N N -16.655 -0.661 -10.535 6.503 -0.505 0.649 C25 PIX 23 PIX F28 F28 F 0 1 N N N -16.386 -0.410 -11.800 7.320 0.196 -0.244 F28 PIX 24 PIX F26 F26 F 0 1 N N N -17.746 0.025 -10.236 6.517 0.133 1.894 F26 PIX 25 PIX F27 F27 F 0 1 N N N -15.629 -0.291 -9.782 6.979 -1.813 0.789 F27 PIX 26 PIX OXT OXT O 0 1 N Y N -13.212 -11.576 -2.655 -6.698 -2.699 -0.497 OXT PIX 27 PIX HOT HOT H 0 1 N N N -12.325 -11.917 -2.656 -7.345 -3.400 -0.338 HOT PIX 28 PIX H21C H21C H 0 0 N N N -16.531 -11.261 -3.404 -6.436 1.546 -0.052 H21C PIX 29 PIX H22C H22C H 0 0 N N N -15.355 -10.494 -2.284 -7.043 0.671 1.378 H22C PIX 30 PIX H41C H41C H 0 0 N N N -13.940 -10.359 -6.204 -4.794 -1.699 -1.256 H41C PIX 31 PIX H42C H42C H 0 0 N N N -15.541 -11.171 -6.137 -4.967 -0.001 -1.771 H42C PIX 32 PIX H11C H11C H 0 0 N N N -17.296 -9.009 -2.918 -5.027 2.099 1.877 H11C PIX 33 PIX H12C H12C H 0 0 N N N -15.681 -8.327 -3.310 -4.762 0.371 2.217 H12C PIX 34 PIX H6 H6 H 0 1 N N N -17.593 -9.661 -5.286 -3.932 1.817 -0.340 H6 PIX 35 PIX H51C H51C H 0 0 N N N -14.893 -8.249 -5.571 -3.440 -1.021 0.669 H51C PIX 36 PIX H52C H52C H 0 0 N N N -15.885 -8.920 -6.910 -2.736 -0.315 -0.806 H52C PIX 37 PIX H71C H71C H 0 0 N N N -18.177 -7.376 -4.304 -2.613 2.435 1.706 H71C PIX 38 PIX H72C H72C H 0 0 N N N -16.629 -6.772 -4.985 -2.241 0.711 1.946 H72C PIX 39 PIX H13 H13 H 0 1 N N N -20.032 -7.845 -5.704 -1.663 3.664 -0.158 H13 PIX 40 PIX H17 H17 H 0 1 N N N -16.328 -6.630 -7.425 -0.766 -0.465 0.423 H17 PIX 41 PIX H14 H14 H 0 1 N N N -21.173 -7.465 -7.855 0.197 3.848 -1.759 H14 PIX 42 PIX H15 H15 H 0 1 N N N -19.878 -6.671 -9.804 1.577 1.877 -2.279 H15 PIX 43 PIX H20 H20 H 0 1 N N N -18.546 -4.302 -8.333 3.020 -2.358 -1.817 H20 PIX 44 PIX H21 H21 H 0 1 N N N -18.237 -1.872 -8.670 5.358 -2.368 -0.981 H21 PIX 45 PIX H23 H23 H 0 1 N N N -15.518 -2.733 -11.870 4.519 1.274 1.082 H23 PIX 46 # 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 PIX O9 C8 DOUB N N 1 PIX C8 N3 SING N N 2 PIX C8 OXT SING N N 3 PIX N3 C2 SING N N 4 PIX N3 C4 SING N N 5 PIX C2 C1 SING N N 6 PIX C1 C6 SING N N 7 PIX C4 C5 SING N N 8 PIX C5 C6 SING N N 9 PIX C6 C7 SING N N 10 PIX C7 C12 SING N N 11 PIX C12 C13 SING Y N 12 PIX C12 C17 DOUB Y N 13 PIX C13 C14 DOUB Y N 14 PIX C14 C15 SING Y N 15 PIX C15 C16 DOUB Y N 16 PIX C17 C16 SING Y N 17 PIX C16 O18 SING N N 18 PIX O18 C19 SING N N 19 PIX C19 C20 SING Y N 20 PIX C19 N24 DOUB Y N 21 PIX C20 C21 DOUB Y N 22 PIX C21 C24 SING Y N 23 PIX N24 C23 SING Y N 24 PIX C23 C24 DOUB Y N 25 PIX C24 C25 SING N N 26 PIX C25 F28 SING N N 27 PIX C25 F26 SING N N 28 PIX C25 F27 SING N N 29 PIX OXT HOT SING N N 30 PIX C2 H21C SING N N 31 PIX C2 H22C SING N N 32 PIX C4 H41C SING N N 33 PIX C4 H42C SING N N 34 PIX C1 H11C SING N N 35 PIX C1 H12C SING N N 36 PIX C6 H6 SING N N 37 PIX C5 H51C SING N N 38 PIX C5 H52C SING N N 39 PIX C7 H71C SING N N 40 PIX C7 H72C SING N N 41 PIX C13 H13 SING N N 42 PIX C17 H17 SING N N 43 PIX C14 H14 SING N N 44 PIX C15 H15 SING N N 45 PIX C20 H20 SING N N 46 PIX C21 H21 SING N N 47 PIX C23 H23 SING N N 48 # 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 PIX SMILES ACDLabs 12.01 "FC(F)(F)c1ccc(nc1)Oc2cccc(c2)CC3CCN(C(=O)O)CC3" PIX InChI InChI 1.03 "InChI=1S/C19H19F3N2O3/c20-19(21,22)15-4-5-17(23-12-15)27-16-3-1-2-14(11-16)10-13-6-8-24(9-7-13)18(25)26/h1-5,11-13H,6-10H2,(H,25,26)" PIX InChIKey InChI 1.03 KUEKMTNOUPAOBS-UHFFFAOYSA-N PIX SMILES_CANONICAL CACTVS 3.370 "OC(=O)N1CCC(CC1)Cc2cccc(Oc3ccc(cn3)C(F)(F)F)c2" PIX SMILES CACTVS 3.370 "OC(=O)N1CCC(CC1)Cc2cccc(Oc3ccc(cn3)C(F)(F)F)c2" PIX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Oc2ccc(cn2)C(F)(F)F)CC3CCN(CC3)C(=O)O" PIX SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Oc2ccc(cn2)C(F)(F)F)CC3CCN(CC3)C(=O)O" # 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 PIX "SYSTEMATIC NAME" ACDLabs 12.01 "4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid" PIX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]piperidine-1-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PIX "Create component" 2009-02-11 EBI PIX "Modify aromatic_flag" 2011-06-04 RCSB PIX "Modify descriptor" 2011-06-04 RCSB PIX "Other modification" 2012-12-06 RCSB #