data_KRX # _chem_comp.id KRX _chem_comp.name "6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 F3 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-18 _chem_comp.pdbx_modified_date 2015-05-29 _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 393.403 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KRX _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 5AIX _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 KRX C1 C1 C 0 1 N N N 51.510 26.990 17.510 8.861 2.945 0.159 C1 KRX 1 KRX O2 O2 O 0 1 N N N 52.814 26.879 18.081 7.457 2.680 0.114 O2 KRX 2 KRX C3 C3 C 0 1 Y N N 52.825 27.592 19.273 7.076 1.376 0.083 C3 KRX 3 KRX C4 C4 C 0 1 Y N N 53.789 27.283 20.217 8.035 0.372 0.096 C4 KRX 4 KRX C5 C5 C 0 1 Y N N 53.819 27.988 21.407 7.652 -0.956 0.064 C5 KRX 5 KRX C6 C6 C 0 1 Y N N 52.886 28.983 21.652 6.314 -1.292 0.021 C6 KRX 6 KRX C7 C7 C 0 1 Y N N 51.930 29.307 20.714 5.344 -0.290 0.008 C7 KRX 7 KRX C8 C8 C 0 1 Y N N 51.917 28.603 19.523 5.731 1.048 0.045 C8 KRX 8 KRX C9 C9 C 0 1 Y N N 50.897 30.294 20.972 3.907 -0.648 -0.039 C9 KRX 9 KRX C10 C10 C 0 1 Y N N 50.619 30.737 22.249 3.528 -1.988 0.035 C10 KRX 10 KRX C11 C11 C 0 1 Y N N 49.585 31.632 22.444 2.187 -2.313 -0.010 C11 KRX 11 KRX C12 C12 C 0 1 Y N N 48.870 32.048 21.346 1.253 -1.274 -0.129 C12 KRX 12 KRX C13 C13 C 0 1 Y N N 49.220 31.555 20.107 1.709 0.044 -0.198 C13 KRX 13 KRX N14 N14 N 0 1 Y N N 50.212 30.686 19.894 2.996 0.312 -0.146 N14 KRX 14 KRX C15 C15 C 0 1 N N N 47.744 33.003 21.468 -0.193 -1.570 -0.181 C15 KRX 15 KRX O16 O16 O 0 1 N N N 47.552 33.869 20.617 -0.581 -2.720 -0.121 O16 KRX 16 KRX N17 N17 N 0 1 N N N 46.966 32.800 22.595 -1.083 -0.564 -0.296 N17 KRX 17 KRX C18 C18 C 0 1 N N N 45.910 33.720 22.913 -2.517 -0.857 -0.347 C18 KRX 18 KRX C19 C19 C 0 1 N N N 46.432 34.684 23.955 -3.245 0.277 -1.075 C19 KRX 19 KRX C20 C20 C 0 1 N N N 45.313 35.575 24.432 -4.749 -0.005 -1.072 C20 KRX 20 KRX N21 N21 N 0 1 N N N 44.322 34.730 25.094 -5.227 -0.108 0.312 N21 KRX 21 KRX C22 C22 C 0 1 N N N 43.696 33.940 24.036 -4.577 -1.220 1.017 C22 KRX 22 KRX C23 C23 C 0 1 N N N 44.716 32.971 23.458 -3.067 -0.975 1.077 C23 KRX 23 KRX C24 C24 C 0 1 N N N 43.365 35.649 25.679 -6.689 -0.241 0.356 C24 KRX 24 KRX C25 C25 C 0 1 N N N 42.925 35.199 27.061 -7.333 1.124 0.104 C25 KRX 25 KRX F26 F26 F 0 1 N N N 41.814 35.918 27.383 -7.057 1.535 -1.205 F26 KRX 26 KRX F27 F27 F 0 1 N N N 42.545 33.886 27.071 -8.717 1.027 0.280 F27 KRX 27 KRX F28 F28 F 0 1 N N N 43.889 35.416 28.028 -6.813 2.059 1.006 F28 KRX 28 KRX H11C H11C H 0 0 N N N 51.475 26.432 16.563 9.026 4.022 0.180 H11C KRX 29 KRX H12C H12C H 0 0 N N N 50.768 26.574 18.207 9.287 2.493 1.055 H12C KRX 30 KRX H13C H13C H 0 0 N N N 51.282 28.049 17.320 9.339 2.521 -0.724 H13C KRX 31 KRX H4 H4 H 0 1 N N N 54.509 26.501 20.027 9.083 0.629 0.130 H4 KRX 32 KRX H8 H8 H 0 1 N N N 51.181 28.849 18.772 4.984 1.828 0.040 H8 KRX 33 KRX H5 H5 H 0 1 N N N 54.572 27.762 22.148 8.402 -1.733 0.074 H5 KRX 34 KRX H6 H6 H 0 1 N N N 52.909 29.513 22.593 6.018 -2.330 -0.004 H6 KRX 35 KRX H10 H10 H 0 1 N N N 51.204 30.388 23.087 4.275 -2.763 0.126 H10 KRX 36 KRX H11 H11 H 0 1 N N N 49.345 31.995 23.432 1.865 -3.343 0.046 H11 KRX 37 KRX H13 H13 H 0 1 N N N 48.655 31.894 19.252 0.998 0.851 -0.289 H13 KRX 38 KRX H17 H17 H 0 1 N N N 47.139 32.013 23.187 -0.773 0.354 -0.343 H17 KRX 39 KRX H18 H18 H 0 1 N N N 45.609 34.282 22.017 -2.678 -1.794 -0.880 H18 KRX 40 KRX H191 H191 H 0 0 N N N 46.836 34.117 24.807 -3.051 1.220 -0.565 H191 KRX 41 KRX H192 H192 H 0 0 N N N 47.228 35.302 23.515 -2.888 0.338 -2.103 H192 KRX 42 KRX H231 H231 H 0 0 N N N 44.248 32.396 22.646 -2.583 -1.808 1.586 H231 KRX 43 KRX H232 H232 H 0 0 N N N 45.050 32.283 24.249 -2.870 -0.051 1.621 H232 KRX 44 KRX H201 H201 H 0 0 N N N 45.704 36.320 25.141 -5.272 0.808 -1.577 H201 KRX 45 KRX H202 H202 H 0 0 N N N 44.854 36.090 23.575 -4.944 -0.941 -1.595 H202 KRX 46 KRX H221 H221 H 0 0 N N N 42.848 33.376 24.452 -4.974 -1.291 2.029 H221 KRX 47 KRX H222 H222 H 0 0 N N N 43.336 34.610 23.242 -4.772 -2.151 0.485 H222 KRX 48 KRX H241 H241 H 0 0 N N N 43.829 36.643 25.759 -7.014 -0.943 -0.412 H241 KRX 49 KRX H242 H242 H 0 0 N N N 42.482 35.708 25.026 -6.992 -0.609 1.336 H242 KRX 50 # 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 KRX C1 O2 SING N N 1 KRX O2 C3 SING N N 2 KRX C3 C4 SING Y N 3 KRX C3 C8 DOUB Y N 4 KRX C4 C5 DOUB Y N 5 KRX C5 C6 SING Y N 6 KRX C6 C7 DOUB Y N 7 KRX C7 C8 SING Y N 8 KRX C7 C9 SING N N 9 KRX C9 C10 SING Y N 10 KRX C9 N14 DOUB Y N 11 KRX C10 C11 DOUB Y N 12 KRX C11 C12 SING Y N 13 KRX C12 C13 DOUB Y N 14 KRX C12 C15 SING N N 15 KRX C13 N14 SING Y N 16 KRX C15 O16 DOUB N N 17 KRX C15 N17 SING N N 18 KRX N17 C18 SING N N 19 KRX C18 C19 SING N N 20 KRX C18 C23 SING N N 21 KRX C19 C20 SING N N 22 KRX C20 N21 SING N N 23 KRX N21 C22 SING N N 24 KRX N21 C24 SING N N 25 KRX C22 C23 SING N N 26 KRX C24 C25 SING N N 27 KRX C25 F26 SING N N 28 KRX C25 F27 SING N N 29 KRX C25 F28 SING N N 30 KRX C1 H11C SING N N 31 KRX C1 H12C SING N N 32 KRX C1 H13C SING N N 33 KRX C4 H4 SING N N 34 KRX C8 H8 SING N N 35 KRX C5 H5 SING N N 36 KRX C6 H6 SING N N 37 KRX C10 H10 SING N N 38 KRX C11 H11 SING N N 39 KRX C13 H13 SING N N 40 KRX N17 H17 SING N N 41 KRX C18 H18 SING N N 42 KRX C19 H191 SING N N 43 KRX C19 H192 SING N N 44 KRX C23 H231 SING N N 45 KRX C23 H232 SING N N 46 KRX C20 H201 SING N N 47 KRX C20 H202 SING N N 48 KRX C22 H221 SING N N 49 KRX C22 H222 SING N N 50 KRX C24 H241 SING N N 51 KRX C24 H242 SING N N 52 # 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 KRX SMILES ACDLabs 12.01 "FC(F)(F)CN3CCC(NC(=O)c1ccc(nc1)c2cccc(OC)c2)CC3" KRX InChI InChI 1.03 "InChI=1S/C20H22F3N3O2/c1-28-17-4-2-3-14(11-17)18-6-5-15(12-24-18)19(27)25-16-7-9-26(10-8-16)13-20(21,22)23/h2-6,11-12,16H,7-10,13H2,1H3,(H,25,27)" KRX InChIKey InChI 1.03 KJXMFUFGGQJXRP-UHFFFAOYSA-N KRX SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)c2ccc(cn2)C(=O)NC3CCN(CC3)CC(F)(F)F" KRX SMILES CACTVS 3.385 "COc1cccc(c1)c2ccc(cn2)C(=O)NC3CCN(CC3)CC(F)(F)F" KRX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cccc(c1)c2ccc(cn2)C(=O)NC3CCN(CC3)CC(F)(F)F" KRX SMILES "OpenEye OEToolkits" 1.7.6 "COc1cccc(c1)c2ccc(cn2)C(=O)NC3CCN(CC3)CC(F)(F)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 KRX "SYSTEMATIC NAME" ACDLabs 12.01 "6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide" KRX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-(3-methoxyphenyl)-N-[1-[2,2,2-tris(fluoranyl)ethyl]piperidin-4-yl]pyridine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KRX "Create component" 2015-02-18 EBI KRX "Initial release" 2015-06-03 RCSB #