data_6F1 # _chem_comp.id 6F1 _chem_comp.name "N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 F3 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-25 _chem_comp.pdbx_modified_date 2016-06-10 _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 442.452 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6F1 _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 5IZ0 _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 6F1 C13 C1 C 0 1 Y N N -16.973 12.215 -21.922 4.987 -1.300 -0.435 C13 6F1 1 6F1 C14 C2 C 0 1 Y N N -16.536 13.348 -21.228 4.560 -2.614 -0.382 C14 6F1 2 6F1 O2 O1 O 0 1 N N N -15.444 11.298 -26.003 1.037 0.135 2.103 O2 6F1 3 6F1 C19 C3 C 0 1 Y N N -18.109 15.421 -24.846 -1.336 0.730 0.784 C19 6F1 4 6F1 C15 C4 C 0 1 N N N -16.877 13.506 -19.882 5.461 -3.720 -0.868 C15 6F1 5 6F1 C16 C5 C 0 1 Y N N -15.753 14.285 -21.894 3.306 -2.913 0.118 C16 6F1 6 6F1 C1 C6 C 0 1 N N N -19.517 18.300 -23.726 -4.879 0.403 1.298 C1 6F1 7 6F1 C12 C7 C 0 1 Y N N -16.646 12.025 -23.267 4.162 -0.286 0.016 C12 6F1 8 6F1 C10 C8 C 0 1 N N N -18.109 12.705 -27.993 0.750 3.461 -0.835 C10 6F1 9 6F1 O1 O2 O 0 1 N N N -19.171 16.976 -23.414 -3.506 0.341 1.689 O1 6F1 10 6F1 N1 N1 N 0 1 N N N -17.059 13.865 -26.241 0.855 1.114 -0.155 N1 6F1 11 6F1 C4 C9 C 0 1 N N N -16.040 19.744 -23.433 -4.506 -2.229 -1.464 C4 6F1 12 6F1 C5 C10 C 0 1 N N N -14.910 19.108 -22.690 -4.223 -3.590 -0.824 C5 6F1 13 6F1 C3 C11 C 0 1 Y N N -17.109 17.603 -24.389 -2.938 -0.597 -0.423 C3 6F1 14 6F1 C2 C12 C 0 1 Y N N -18.138 16.656 -24.222 -2.594 0.163 0.695 C2 6F1 15 6F1 C8 C13 C 0 1 Y N N -17.060 15.088 -25.682 -0.419 0.543 -0.243 C8 6F1 16 6F1 C7 C14 C 0 1 Y N N -16.036 16.012 -25.874 -0.766 -0.211 -1.357 C7 6F1 17 6F1 C6 C15 C 0 1 Y N N -16.063 17.262 -25.250 -2.024 -0.777 -1.447 C6 6F1 18 6F1 O3 O3 O 0 1 N N N -14.159 13.510 -25.949 2.697 1.833 1.321 O3 6F1 19 6F1 C11 C16 C 0 1 Y N N -15.840 12.952 -23.903 2.911 -0.586 0.520 C11 6F1 20 6F1 C17 C17 C 0 1 N N N -15.251 15.449 -21.311 2.840 -4.345 0.176 C17 6F1 21 6F1 C18 C18 C 0 1 Y N N -15.419 14.076 -23.215 2.479 -1.899 0.563 C18 6F1 22 6F1 C9 C19 C 0 1 N N N -17.472 14.000 -27.595 1.299 2.073 -1.170 C9 6F1 23 6F1 N N2 N 0 1 N N N -17.199 18.795 -23.767 -4.219 -1.166 -0.497 N 6F1 24 6F1 C C20 C 0 1 N N N -18.449 19.133 -23.433 -5.184 -0.718 0.336 C 6F1 25 6F1 O O4 O 0 1 N N N -18.661 20.221 -22.908 -6.290 -1.215 0.311 O 6F1 26 6F1 F1 F1 F 0 1 N N N -18.284 12.030 -26.951 1.121 3.807 0.468 F1 6F1 27 6F1 F F2 F 0 1 N N N -19.181 12.996 -28.391 1.272 4.398 -1.733 F 6F1 28 6F1 F2 F3 F 0 1 N N N -17.405 12.027 -28.882 -0.646 3.447 -0.935 F2 6F1 29 6F1 S S1 S 0 1 N N N -15.459 12.781 -25.628 1.860 0.706 1.096 S 6F1 30 6F1 H1 H1 H 0 1 N N N -17.572 11.476 -21.411 5.966 -1.067 -0.825 H1 6F1 31 6F1 H2 H2 H 0 1 N N N -18.909 14.715 -24.679 -1.067 1.319 1.649 H2 6F1 32 6F1 H3 H3 H 0 1 N N N -16.107 13.038 -19.251 6.075 -4.077 -0.041 H3 6F1 33 6F1 H4 H4 H 0 1 N N N -16.944 14.578 -19.644 4.854 -4.540 -1.251 H4 6F1 34 6F1 H5 H5 H 0 1 N N N -17.849 13.027 -19.691 6.104 -3.341 -1.662 H5 6F1 35 6F1 H6 H6 H 0 1 N N N -20.392 18.601 -23.131 -5.512 0.306 2.180 H6 6F1 36 6F1 H7 H7 H 0 1 N N N -19.758 18.374 -24.797 -5.076 1.359 0.813 H7 6F1 37 6F1 H8 H8 H 0 1 N N N -17.018 11.165 -23.804 4.496 0.740 -0.026 H8 6F1 38 6F1 H9 H9 H 0 1 N N N -15.645 20.149 -24.376 -3.874 -2.102 -2.342 H9 6F1 39 6F1 H10 H10 H 0 1 N N N -16.436 20.566 -22.818 -5.554 -2.178 -1.760 H10 6F1 40 6F1 H11 H11 H 0 1 N N N -14.130 19.859 -22.495 -3.175 -3.641 -0.528 H11 6F1 41 6F1 H12 H12 H 0 1 N N N -15.279 18.707 -21.735 -4.856 -3.717 0.054 H12 6F1 42 6F1 H13 H13 H 0 1 N N N -14.489 18.290 -23.293 -4.437 -4.380 -1.544 H13 6F1 43 6F1 H14 H14 H 0 1 N N N -15.206 15.758 -26.517 -0.052 -0.354 -2.154 H14 6F1 44 6F1 H15 H15 H 0 1 N N N -15.269 17.970 -25.435 -2.293 -1.362 -2.314 H15 6F1 45 6F1 H16 H16 H 0 1 N N N -15.971 16.269 -21.449 3.125 -4.781 1.134 H16 6F1 46 6F1 H17 H17 H 0 1 N N N -15.090 15.280 -20.236 1.755 -4.379 0.070 H17 6F1 47 6F1 H18 H18 H 0 1 N N N -14.296 15.715 -21.788 3.302 -4.911 -0.633 H18 6F1 48 6F1 H19 H19 H 0 1 N N N -14.813 14.809 -23.726 1.501 -2.133 0.958 H19 6F1 49 6F1 H20 H20 H 0 1 N N N -16.602 14.205 -28.236 0.932 1.763 -2.148 H20 6F1 50 6F1 H21 H21 H 0 1 N N N -18.198 14.821 -27.688 2.388 2.107 -1.185 H21 6F1 51 # 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 6F1 F2 C10 SING N N 1 6F1 F C10 SING N N 2 6F1 C10 C9 SING N N 3 6F1 C10 F1 SING N N 4 6F1 C9 N1 SING N N 5 6F1 N1 C8 SING N N 6 6F1 N1 S SING N N 7 6F1 O2 S DOUB N N 8 6F1 O3 S DOUB N N 9 6F1 C7 C8 DOUB Y N 10 6F1 C7 C6 SING Y N 11 6F1 C8 C19 SING Y N 12 6F1 S C11 SING N N 13 6F1 C6 C3 DOUB Y N 14 6F1 C19 C2 DOUB Y N 15 6F1 C3 C2 SING Y N 16 6F1 C3 N SING N N 17 6F1 C2 O1 SING N N 18 6F1 C11 C12 DOUB Y N 19 6F1 C11 C18 SING Y N 20 6F1 N C4 SING N N 21 6F1 N C SING N N 22 6F1 C1 C SING N N 23 6F1 C1 O1 SING N N 24 6F1 C4 C5 SING N N 25 6F1 C O DOUB N N 26 6F1 C12 C13 SING Y N 27 6F1 C18 C16 DOUB Y N 28 6F1 C13 C14 DOUB Y N 29 6F1 C16 C17 SING N N 30 6F1 C16 C14 SING Y N 31 6F1 C14 C15 SING N N 32 6F1 C13 H1 SING N N 33 6F1 C19 H2 SING N N 34 6F1 C15 H3 SING N N 35 6F1 C15 H4 SING N N 36 6F1 C15 H5 SING N N 37 6F1 C1 H6 SING N N 38 6F1 C1 H7 SING N N 39 6F1 C12 H8 SING N N 40 6F1 C4 H9 SING N N 41 6F1 C4 H10 SING N N 42 6F1 C5 H11 SING N N 43 6F1 C5 H12 SING N N 44 6F1 C5 H13 SING N N 45 6F1 C7 H14 SING N N 46 6F1 C6 H15 SING N N 47 6F1 C17 H16 SING N N 48 6F1 C17 H17 SING N N 49 6F1 C17 H18 SING N N 50 6F1 C18 H19 SING N N 51 6F1 C9 H20 SING N N 52 6F1 C9 H21 SING N N 53 # 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 6F1 SMILES ACDLabs 12.01 "c1c(C)c(C)cc(c1)S(=O)(N(c3cc2OCC(N(CC)c2cc3)=O)CC(F)(F)F)=O" 6F1 InChI InChI 1.03 "InChI=1S/C20H21F3N2O4S/c1-4-24-17-8-6-15(10-18(17)29-11-19(24)26)25(12-20(21,22)23)30(27,28)16-7-5-13(2)14(3)9-16/h5-10H,4,11-12H2,1-3H3" 6F1 InChIKey InChI 1.03 LODXRGHOWOQXTP-UHFFFAOYSA-N 6F1 SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)COc2cc(ccc12)N(CC(F)(F)F)[S](=O)(=O)c3ccc(C)c(C)c3" 6F1 SMILES CACTVS 3.385 "CCN1C(=O)COc2cc(ccc12)N(CC(F)(F)F)[S](=O)(=O)c3ccc(C)c(C)c3" 6F1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCN1c2ccc(cc2OCC1=O)N(CC(F)(F)F)S(=O)(=O)c3ccc(c(c3)C)C" 6F1 SMILES "OpenEye OEToolkits" 2.0.4 "CCN1c2ccc(cc2OCC1=O)N(CC(F)(F)F)S(=O)(=O)c3ccc(c(c3)C)C" # 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 6F1 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide" 6F1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-(4-ethyl-3-oxidanylidene-1,4-benzoxazin-7-yl)-3,4-dimethyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6F1 "Create component" 2016-03-25 RCSB 6F1 "Initial release" 2016-06-15 RCSB #