data_K4D # _chem_comp.id K4D _chem_comp.name Flecainide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 F6 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-{[(2R)-piperidin-2-yl]methyl}-2,5-bis(2,2,2-trifluoroethoxy)benzamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-29 _chem_comp.pdbx_modified_date 2021-03-13 _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 414.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K4D _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 6MVX _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 K4D C10 C1 C 0 1 N N N -3.380 -43.862 -24.881 1.580 0.023 -0.192 C10 K4D 1 K4D N12 N1 N 0 1 N N N -2.779 -44.287 -26.125 1.795 -1.305 -0.276 N12 K4D 2 K4D C13 C2 C 0 1 N N N -1.420 -43.753 -26.440 3.164 -1.821 -0.359 C13 K4D 3 K4D C15 C3 C 0 1 N N N -0.827 -46.099 -25.911 4.558 -3.894 -0.407 C15 K4D 4 K4D C17 C4 C 0 1 N N N -0.307 -46.615 -28.212 3.680 -5.954 0.696 C17 K4D 5 K4D C20 C5 C 0 1 Y N N -5.574 -43.459 -23.640 -0.026 1.922 -0.015 C20 K4D 6 K4D C22 C6 C 0 1 N N N -5.151 -41.132 -24.144 0.713 4.177 0.106 C22 K4D 7 K4D C28 C7 C 0 1 Y N N -7.370 -45.082 -23.606 -2.391 1.525 0.046 C28 K4D 8 K4D C02 C8 C 0 1 N N N -8.806 -48.942 -24.404 -5.585 -1.231 -0.020 C02 K4D 9 K4D C05 C9 C 0 1 N N N -8.294 -47.542 -24.015 -4.533 -0.121 0.015 C05 K4D 10 K4D C07 C10 C 0 1 Y N N -6.599 -45.952 -24.412 -2.172 0.157 -0.052 C07 K4D 11 K4D C08 C11 C 0 1 Y N N -5.300 -45.554 -24.829 -0.883 -0.338 -0.119 C08 K4D 12 K4D C09 C12 C 0 1 Y N N -4.788 -44.318 -24.441 0.201 0.543 -0.107 C09 K4D 13 K4D C14 C13 C 0 1 N N R -0.320 -44.667 -26.115 3.129 -3.348 -0.445 C14 K4D 14 K4D C16 C14 C 0 1 N N N -0.166 -47.034 -26.801 4.517 -5.424 -0.471 C16 K4D 15 K4D C18 C15 C 0 1 N N N 0.210 -45.198 -28.442 2.275 -5.348 0.625 C18 K4D 16 K4D C23 C16 C 0 1 N N N -4.198 -40.056 -23.672 2.011 4.987 0.111 C23 K4D 17 K4D C27 C17 C 0 1 Y N N -6.863 -43.860 -23.229 -1.324 2.402 0.064 C27 K4D 18 K4D F01 F1 F 0 1 N N N -9.871 -49.236 -23.664 -5.469 -1.947 -1.216 F01 K4D 19 K4D F03 F2 F 0 1 N N N -7.860 -49.841 -24.182 -5.387 -2.096 1.062 F03 K4D 20 K4D F04 F3 F 0 1 N N N -9.130 -48.962 -25.713 -6.862 -0.665 0.064 F04 K4D 21 K4D F24 F4 F 0 1 N N N -3.010 -40.215 -24.262 2.797 4.602 1.203 F24 K4D 22 K4D F25 F5 F 0 1 N N N -4.061 -40.158 -22.353 2.714 4.751 -1.075 F25 K4D 23 K4D F26 F6 F 0 1 N N N -4.669 -38.869 -23.966 1.710 6.350 0.211 F26 K4D 24 K4D N19 N2 N 0 1 N N N 0.653 -44.557 -27.217 2.368 -3.884 0.692 N19 K4D 25 K4D O06 O1 O 0 1 N N N -7.149 -47.204 -24.783 -3.229 -0.699 -0.070 O06 K4D 26 K4D O11 O2 O 0 1 N N N -2.732 -43.110 -24.172 2.521 0.792 -0.181 O11 K4D 27 K4D O21 O3 O 0 1 N N N -5.089 -42.173 -23.209 1.021 2.785 0.004 O21 K4D 28 K4D H1 H1 H 0 1 N N N -3.252 -44.911 -26.747 1.044 -1.919 -0.280 H1 K4D 29 K4D H2 H2 H 0 1 N N N -1.378 -43.533 -27.517 3.650 -1.419 -1.248 H2 K4D 30 K4D H3 H3 H 0 1 N N N -1.275 -42.823 -25.870 3.721 -1.519 0.527 H3 K4D 31 K4D H4 H4 H 0 1 N N N -1.909 -46.125 -26.106 5.117 -3.509 -1.259 H4 K4D 32 K4D H5 H5 H 0 1 N N N -0.635 -46.400 -24.871 5.042 -3.582 0.518 H5 K4D 33 K4D H6 H6 H 0 1 N N N -1.371 -46.654 -28.490 3.612 -7.040 0.631 H6 K4D 34 K4D H7 H7 H 0 1 N N N 0.264 -47.309 -28.847 4.150 -5.674 1.638 H7 K4D 35 K4D H8 H8 H 0 1 N N N -6.175 -40.733 -24.198 0.166 4.361 1.030 H8 K4D 36 K4D H9 H9 H 0 1 N N N -4.847 -41.497 -25.136 0.101 4.477 -0.745 H9 K4D 37 K4D H10 H10 H 0 1 N N N -8.358 -45.378 -23.286 -3.400 1.905 0.107 H10 K4D 38 K4D H11 H11 H 0 1 N N N -8.029 -47.536 -22.947 -4.687 0.553 -0.828 H11 K4D 39 K4D H12 H12 H 0 1 N N N -9.086 -46.802 -24.200 -4.623 0.437 0.947 H12 K4D 40 K4D H13 H13 H 0 1 N N N -4.708 -46.212 -25.448 -0.715 -1.402 -0.191 H13 K4D 41 K4D H14 H14 H 0 1 N N N 0.158 -44.336 -25.182 2.649 -3.649 -1.376 H14 K4D 42 K4D H15 H15 H 0 1 N N N -0.616 -48.030 -26.675 4.069 -5.737 -1.414 H15 K4D 43 K4D H16 H16 H 0 1 N N N 0.903 -47.080 -26.545 5.531 -5.818 -0.400 H16 K4D 44 K4D H17 H17 H 0 1 N N N 1.057 -45.242 -29.142 1.800 -5.640 -0.312 H17 K4D 45 K4D H18 H18 H 0 1 N N N -0.598 -44.596 -28.882 1.680 -5.713 1.462 H18 K4D 46 K4D H19 H19 H 0 1 N N N -7.457 -43.201 -22.613 -1.502 3.465 0.140 H19 K4D 47 K4D H20 H20 H 0 1 N N N 1.510 -44.984 -26.928 1.452 -3.466 0.743 H20 K4D 48 # # 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 K4D C18 C17 SING N N 1 K4D C18 N19 SING N N 2 K4D C17 C16 SING N N 3 K4D N19 C14 SING N N 4 K4D C16 C15 SING N N 5 K4D C13 N12 SING N N 6 K4D C13 C14 SING N N 7 K4D N12 C10 SING N N 8 K4D C14 C15 SING N N 9 K4D F04 C02 SING N N 10 K4D C10 C09 SING N N 11 K4D C10 O11 DOUB N N 12 K4D C08 C09 DOUB Y N 13 K4D C08 C07 SING Y N 14 K4D O06 C07 SING N N 15 K4D O06 C05 SING N N 16 K4D C09 C20 SING Y N 17 K4D C07 C28 DOUB Y N 18 K4D C02 F03 SING N N 19 K4D C02 C05 SING N N 20 K4D C02 F01 SING N N 21 K4D F24 C23 SING N N 22 K4D C22 C23 SING N N 23 K4D C22 O21 SING N N 24 K4D F26 C23 SING N N 25 K4D C23 F25 SING N N 26 K4D C20 C27 DOUB Y N 27 K4D C20 O21 SING N N 28 K4D C28 C27 SING Y N 29 K4D N12 H1 SING N N 30 K4D C13 H2 SING N N 31 K4D C13 H3 SING N N 32 K4D C15 H4 SING N N 33 K4D C15 H5 SING N N 34 K4D C17 H6 SING N N 35 K4D C17 H7 SING N N 36 K4D C22 H8 SING N N 37 K4D C22 H9 SING N N 38 K4D C28 H10 SING N N 39 K4D C05 H11 SING N N 40 K4D C05 H12 SING N N 41 K4D C08 H13 SING N N 42 K4D C14 H14 SING N N 43 K4D C16 H15 SING N N 44 K4D C16 H16 SING N N 45 K4D C18 H17 SING N N 46 K4D C18 H18 SING N N 47 K4D C27 H19 SING N N 48 K4D N19 H20 SING N N 49 # # 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 K4D SMILES ACDLabs 12.01 "C(c1c(ccc(c1)OCC(F)(F)F)OCC(F)(F)F)(=O)NCC2CCCCN2" K4D InChI InChI 1.03 "InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/t11-/m1/s1" K4D InChIKey InChI 1.03 DJBNUMBKLMJRSA-LLVKDONJSA-N K4D SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NC[C@H]2CCCCN2" K4D SMILES CACTVS 3.385 "FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NC[CH]2CCCCN2" K4D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1OCC(F)(F)F)C(=O)NC[C@H]2CCCCN2)OCC(F)(F)F" K4D SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1OCC(F)(F)F)C(=O)NCC2CCCCN2)OCC(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 K4D "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[(2R)-piperidin-2-yl]methyl}-2,5-bis(2,2,2-trifluoroethoxy)benzamide" K4D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[(2~{R})-piperidin-2-yl]methyl]-2,5-bis[2,2,2-tris(fluoranyl)ethoxy]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K4D "Create component" 2018-10-29 RCSB K4D "Modify name" 2018-10-29 RCSB K4D "Initial release" 2018-12-05 RCSB K4D "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id K4D _pdbx_chem_comp_synonyms.name "N-{[(2R)-piperidin-2-yl]methyl}-2,5-bis(2,2,2-trifluoroethoxy)benzamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##