data_3KR # _chem_comp.id 3KR _chem_comp.name "1-(2-methoxyethyl)-N-oxo-4-({4-[4-(trifluoromethoxy)phenoxy]phenyl}sulfonyl)piperidine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 F3 N2 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-23 _chem_comp.pdbx_modified_date 2011-06-04 _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 516.487 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3KR _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 3KRY _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 3KR S1 S1 S 0 1 N N N -1.922 64.831 28.684 2.477 -0.020 -1.432 S1 3KR 1 3KR C2 C2 C 0 1 Y N N -1.821 63.170 29.034 0.982 -0.737 -0.837 C2 3KR 2 3KR C3 C3 C 0 1 Y N N -0.627 62.651 29.542 -0.218 -0.069 -1.003 C3 3KR 3 3KR C4 C4 C 0 1 Y N N -0.525 61.297 29.843 -1.391 -0.630 -0.538 C4 3KR 4 3KR C5 C5 C 0 1 Y N N -1.636 60.463 29.650 -1.366 -1.864 0.095 C5 3KR 5 3KR C6 C6 C 0 1 Y N N -2.819 60.993 29.150 -0.161 -2.532 0.260 C6 3KR 6 3KR C7 C7 C 0 1 Y N N -2.920 62.341 28.838 1.009 -1.970 -0.212 C7 3KR 7 3KR C8 C8 C 0 1 N N N -2.622 65.679 30.027 3.093 0.964 -0.038 C8 3KR 8 3KR C9 C9 C 0 1 N N N -3.586 64.765 30.788 2.135 2.092 0.245 C9 3KR 9 3KR N10 N10 N 0 1 N N N -4.817 64.468 30.322 1.638 2.824 -0.771 N10 3KR 10 3KR O11 O11 O 0 1 N N N -5.635 63.938 31.062 0.864 3.736 -0.543 O11 3KR 11 3KR O12 O12 O 0 1 N N N -2.911 65.033 27.328 3.328 -1.132 -1.672 O12 3KR 12 3KR O13 O13 O 0 1 N N N -0.345 65.338 28.309 2.062 0.827 -2.495 O13 3KR 13 3KR O14 O14 O 0 1 N N N -3.262 64.288 31.872 1.812 2.339 1.382 O14 3KR 14 3KR C15 C15 C 0 1 N N N -1.468 66.111 30.958 3.216 0.073 1.202 C15 3KR 15 3KR C16 C16 C 0 1 N N N -1.855 67.113 32.059 4.234 -1.036 0.929 C16 3KR 16 3KR N17 N17 N 0 1 N N N -2.622 68.251 31.465 5.535 -0.438 0.604 N17 3KR 17 3KR C18 C18 C 0 1 N N N -3.847 67.875 30.695 5.453 0.384 -0.611 C18 3KR 18 3KR C19 C19 C 0 1 N N N -3.394 66.934 29.565 4.470 1.536 -0.385 C19 3KR 19 3KR C20 C20 C 0 1 N N N -2.115 69.654 31.545 6.571 -1.471 0.471 C20 3KR 20 3KR C21 C21 C 0 1 N N N -1.510 70.113 30.208 7.946 -0.806 0.381 C21 3KR 21 3KR O22 O22 O 0 1 N N N -0.182 69.603 30.018 8.233 -0.138 1.612 O22 3KR 22 3KR C23 C23 C 0 1 N N N 0.528 70.385 29.048 9.502 0.520 1.633 C23 3KR 23 3KR O24 O24 O 0 1 N N N -1.603 59.158 29.943 -2.520 -2.417 0.554 O24 3KR 24 3KR C25 C25 C 0 1 Y N N -0.602 58.451 30.451 -3.688 -1.783 0.270 C25 3KR 25 3KR C26 C26 C 0 1 Y N N -0.080 58.765 31.710 -4.230 -1.865 -1.005 C26 3KR 26 3KR C27 C27 C 0 1 Y N N 0.972 58.013 32.215 -5.418 -1.220 -1.293 C27 3KR 27 3KR C28 C28 C 0 1 Y N N 1.481 56.968 31.448 -6.068 -0.492 -0.308 C28 3KR 28 3KR C29 C29 C 0 1 Y N N 0.963 56.659 30.201 -5.527 -0.411 0.967 C29 3KR 29 3KR C30 C30 C 0 1 Y N N -0.084 57.411 29.693 -4.343 -1.060 1.257 C30 3KR 30 3KR O31 O31 O 0 1 N N N 2.488 56.253 31.925 -7.237 0.142 -0.592 O31 3KR 31 3KR C32 C32 C 0 1 N N N 2.392 54.955 32.523 -7.852 0.874 0.470 C32 3KR 32 3KR F33 F33 F 0 1 N N N 1.955 54.140 31.547 -6.980 1.873 0.915 F33 3KR 33 3KR F34 F34 F 0 1 N N N 1.538 54.963 33.570 -9.036 1.460 0.008 F34 3KR 34 3KR F35 F35 F 0 1 N N N 3.586 54.526 32.970 -8.144 0.005 1.528 F35 3KR 35 3KR H3 H3 H 0 1 N N N 0.219 63.303 29.701 -0.236 0.892 -1.496 H3 3KR 36 3KR H4 H4 H 0 1 N N N 0.401 60.891 30.222 -2.328 -0.107 -0.667 H4 3KR 37 3KR H6 H6 H 0 1 N N N -3.672 60.347 29.002 -0.139 -3.493 0.753 H6 3KR 38 3KR H7 H7 H 0 1 N N N -3.843 62.743 28.447 1.946 -2.491 -0.087 H7 3KR 39 3KR H15 H15 H 0 1 N N N -1.082 65.207 31.452 3.549 0.673 2.049 H15 3KR 40 3KR H15A H15A H 0 0 N N N -0.696 66.585 30.333 2.246 -0.371 1.428 H15A 3KR 41 3KR H16 H16 H 0 1 N N N -2.479 66.606 32.810 4.334 -1.663 1.815 H16 3KR 42 3KR H16A H16A H 0 0 N N N -0.943 67.499 32.537 3.894 -1.643 0.090 H16A 3KR 43 3KR H18 H18 H 0 1 N N N -4.569 67.366 31.350 6.439 0.787 -0.843 H18 3KR 44 3KR H18A H18A H 0 0 N N N -4.326 68.772 30.276 5.107 -0.230 -1.442 H18A 3KR 45 3KR H19 H19 H 0 1 N N N -2.731 67.507 28.900 4.397 2.137 -1.291 H19 3KR 46 3KR H19A H19A H 0 0 N N N -4.295 66.594 29.033 4.823 2.159 0.438 H19A 3KR 47 3KR H20 H20 H 0 1 N N N -2.953 70.319 31.802 6.542 -2.129 1.340 H20 3KR 48 3KR H20A H20A H 0 0 N N N -1.338 69.706 32.322 6.390 -2.054 -0.432 H20A 3KR 49 3KR H21 H21 H 0 1 N N N -2.148 69.748 29.389 8.705 -1.566 0.194 H21 3KR 50 3KR H21A H21A H 0 0 N N N -1.470 71.212 30.199 7.947 -0.083 -0.434 H21A 3KR 51 3KR H23 H23 H 0 1 N N N 1.541 69.977 28.918 9.644 1.002 2.600 H23 3KR 52 3KR H23A H23A H 0 0 N N N -0.007 70.351 28.087 10.293 -0.212 1.472 H23A 3KR 53 3KR H23B H23B H 0 0 N N N 0.594 71.427 29.394 9.535 1.271 0.844 H23B 3KR 54 3KR H26 H26 H 0 1 N N N -0.491 59.583 32.283 -3.723 -2.431 -1.772 H26 3KR 55 3KR H27 H27 H 0 1 N N N 1.389 58.235 33.186 -5.839 -1.284 -2.285 H27 3KR 56 3KR H29 H29 H 0 1 N N N 1.372 55.839 29.630 -6.034 0.156 1.734 H29 3KR 57 3KR H30 H30 H 0 1 N N N -0.492 57.190 28.718 -3.924 -1.001 2.250 H30 3KR 58 # 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 3KR S1 C2 SING N N 1 3KR S1 C8 SING N N 2 3KR S1 O12 DOUB N N 3 3KR S1 O13 DOUB N N 4 3KR C2 C3 DOUB Y N 5 3KR C2 C7 SING Y N 6 3KR C3 C4 SING Y N 7 3KR C4 C5 DOUB Y N 8 3KR C5 C6 SING Y N 9 3KR C5 O24 SING N N 10 3KR C6 C7 DOUB Y N 11 3KR C8 C9 SING N N 12 3KR C8 C15 SING N N 13 3KR C8 C19 SING N N 14 3KR C9 N10 SING N N 15 3KR C9 O14 DOUB N N 16 3KR N10 O11 DOUB N N 17 3KR C15 C16 SING N N 18 3KR C16 N17 SING N N 19 3KR N17 C18 SING N N 20 3KR N17 C20 SING N N 21 3KR C18 C19 SING N N 22 3KR C20 C21 SING N N 23 3KR C21 O22 SING N N 24 3KR O22 C23 SING N N 25 3KR O24 C25 SING N N 26 3KR C25 C26 DOUB Y N 27 3KR C25 C30 SING Y N 28 3KR C26 C27 SING Y N 29 3KR C27 C28 DOUB Y N 30 3KR C28 C29 SING Y N 31 3KR C28 O31 SING N N 32 3KR C29 C30 DOUB Y N 33 3KR O31 C32 SING N N 34 3KR C32 F33 SING N N 35 3KR C32 F34 SING N N 36 3KR C32 F35 SING N N 37 3KR C3 H3 SING N N 38 3KR C4 H4 SING N N 39 3KR C6 H6 SING N N 40 3KR C7 H7 SING N N 41 3KR C15 H15 SING N N 42 3KR C15 H15A SING N N 43 3KR C16 H16 SING N N 44 3KR C16 H16A SING N N 45 3KR C18 H18 SING N N 46 3KR C18 H18A SING N N 47 3KR C19 H19 SING N N 48 3KR C19 H19A SING N N 49 3KR C20 H20 SING N N 50 3KR C20 H20A SING N N 51 3KR C21 H21 SING N N 52 3KR C21 H21A SING N N 53 3KR C23 H23 SING N N 54 3KR C23 H23A SING N N 55 3KR C23 H23B SING N N 56 3KR C26 H26 SING N N 57 3KR C27 H27 SING N N 58 3KR C29 H29 SING N N 59 3KR C30 H30 SING N N 60 # 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 3KR SMILES_CANONICAL CACTVS 3.352 "COCCN1CCC(CC1)(C(=O)N=O)[S](=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2" 3KR SMILES CACTVS 3.352 "COCCN1CCC(CC1)(C(=O)N=O)[S](=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2" 3KR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COCCN1CCC(CC1)(C(=O)N=O)S(=O)(=O)c2ccc(cc2)Oc3ccc(cc3)OC(F)(F)F" 3KR SMILES "OpenEye OEToolkits" 1.7.0 "COCCN1CCC(CC1)(C(=O)N=O)S(=O)(=O)c2ccc(cc2)Oc3ccc(cc3)OC(F)(F)F" 3KR InChI InChI 1.03 "InChI=1S/C22H23F3N2O7S/c1-32-15-14-27-12-10-21(11-13-27,20(28)26-29)35(30,31)19-8-6-17(7-9-19)33-16-2-4-18(5-3-16)34-22(23,24)25/h2-9H,10-15H2,1H3" 3KR InChIKey InChI 1.03 JMZMOQBVAXNXIQ-UHFFFAOYSA-N # 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 3KR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1-(2-methoxyethyl)-N-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-piperidine-4-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 3KR "Create component" 2009-12-23 RCSB 3KR "Modify aromatic_flag" 2011-06-04 RCSB 3KR "Modify descriptor" 2011-06-04 RCSB #