data_2QJ # _chem_comp.id 2QJ _chem_comp.name "(2R)-N-{4-[(3-bromophenyl)sulfonyl]-2-chlorophenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 Br Cl F3 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-08 _chem_comp.pdbx_modified_date 2014-08-08 _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 486.688 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2QJ _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 4NZ2 _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 2QJ C1 C1 C 0 1 N N N -64.878 -40.080 -19.456 6.251 0.931 0.228 C1 2QJ 1 2QJ C2 C2 C 0 1 N N R -64.776 -40.596 -20.877 5.390 -0.332 0.164 C2 2QJ 2 2QJ C3 C3 C 0 1 N N N -64.259 -42.012 -20.889 3.956 0.050 -0.098 C3 2QJ 3 2QJ O4 O4 O 0 1 N N N -64.613 -42.849 -20.068 3.526 0.051 -1.232 O4 2QJ 4 2QJ N5 N5 N 0 1 N N N -63.405 -42.223 -21.953 3.151 0.389 0.928 N5 2QJ 5 2QJ C6 C6 C 0 1 Y N N -62.588 -43.345 -22.176 1.855 0.855 0.677 C6 2QJ 6 2QJ C7 C7 C 0 1 Y N N -62.461 -44.369 -21.255 1.554 1.451 -0.539 C7 2QJ 7 2QJ C8 C8 C 0 1 Y N N -61.645 -45.446 -21.530 0.274 1.910 -0.785 C8 2QJ 8 2QJ C9 C9 C 0 1 Y N N -60.963 -45.472 -22.728 -0.707 1.775 0.180 C9 2QJ 9 2QJ C10 C10 C 0 1 Y N N -61.071 -44.466 -23.659 -0.412 1.181 1.394 C10 2QJ 10 2QJ C11 C11 C 0 1 Y N N -61.893 -43.400 -23.370 0.865 0.716 1.643 C11 2QJ 11 2QJ CL1 CL1 CL 0 0 N N N -62.032 -42.143 -24.534 1.237 -0.029 3.167 CL1 2QJ 12 2QJ S13 S13 S 0 1 N N N -59.919 -46.859 -23.083 -2.338 2.361 -0.137 S13 2QJ 13 2QJ O14 O14 O 0 1 N N N -59.159 -46.556 -24.281 -2.932 2.601 1.131 O14 2QJ 14 2QJ O15 O15 O 0 1 N N N -59.280 -47.187 -21.824 -2.217 3.361 -1.140 O15 2QJ 15 2QJ C16 C16 C 0 1 Y N N -61.033 -48.175 -23.507 -3.238 1.033 -0.865 C16 2QJ 16 2QJ C17 C17 C 0 1 Y N N -62.078 -47.900 -24.366 -3.244 0.872 -2.238 C17 2QJ 17 2QJ C18 C18 C 0 1 Y N N -62.957 -48.908 -24.703 -3.950 -0.170 -2.809 C18 2QJ 18 2QJ C19 C19 C 0 1 Y N N -62.776 -50.173 -24.180 -4.650 -1.053 -2.008 C19 2QJ 19 2QJ C20 C20 C 0 1 Y N N -61.720 -50.431 -23.328 -4.644 -0.892 -0.634 C20 2QJ 20 2QJ C21 C21 C 0 1 Y N N -60.834 -49.433 -22.977 -3.933 0.148 -0.062 C21 2QJ 21 2QJ BR2 BR2 BR 0 0 N N N -61.494 -52.178 -22.633 -5.602 -2.099 0.463 BR2 2QJ 22 2QJ C23 C23 C 0 1 N N N -66.092 -40.551 -21.633 5.892 -1.234 -0.966 C23 2QJ 23 2QJ F24 F24 F 0 1 N N N -66.614 -39.294 -21.658 5.105 -2.389 -1.025 F24 2QJ 24 2QJ F25 F25 F 0 1 N N N -65.904 -40.932 -22.927 5.806 -0.549 -2.183 F25 2QJ 25 2QJ F26 F26 F 0 1 N N N -67.019 -41.387 -21.087 7.223 -1.589 -0.723 F26 2QJ 26 2QJ O27 O27 O 0 1 N N N -63.835 -39.777 -21.557 5.477 -1.033 1.406 O27 2QJ 27 2QJ H1 H1 H 0 1 N N N -63.893 -40.142 -18.971 5.893 1.573 1.033 H1 2QJ 28 2QJ H2 H2 H 0 1 N N N -65.215 -39.033 -19.470 7.288 0.655 0.417 H2 2QJ 29 2QJ H3 H3 H 0 1 N N N -65.601 -40.690 -18.895 6.184 1.465 -0.720 H3 2QJ 30 2QJ H4 H4 H 0 1 N N N -63.363 -41.498 -22.641 3.470 0.311 1.841 H4 2QJ 31 2QJ H5 H5 H 0 1 N N N -63.001 -44.325 -20.321 2.320 1.558 -1.294 H5 2QJ 32 2QJ H6 H6 H 0 1 N N N -61.542 -46.254 -20.821 0.039 2.374 -1.731 H6 2QJ 33 2QJ H7 H7 H 0 1 N N N -60.526 -44.511 -24.591 -1.181 1.074 2.144 H7 2QJ 34 2QJ H8 H8 H 0 1 N N N -62.206 -46.906 -24.770 -2.697 1.561 -2.865 H8 2QJ 35 2QJ H9 H9 H 0 1 N N N -63.782 -48.709 -25.372 -3.954 -0.295 -3.882 H9 2QJ 36 2QJ H10 H10 H 0 1 N N N -63.464 -50.965 -24.438 -5.202 -1.866 -2.455 H10 2QJ 37 2QJ H11 H11 H 0 1 N N N -60.010 -49.631 -22.308 -3.925 0.271 1.010 H11 2QJ 38 2QJ H12 H12 H 0 1 N N N -63.006 -39.796 -21.094 4.955 -1.846 1.437 H12 2QJ 39 # 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 2QJ C18 C17 DOUB Y N 1 2QJ C18 C19 SING Y N 2 2QJ CL1 C11 SING N N 3 2QJ C17 C16 SING Y N 4 2QJ O14 S13 DOUB N N 5 2QJ C19 C20 DOUB Y N 6 2QJ C10 C11 DOUB Y N 7 2QJ C10 C9 SING Y N 8 2QJ C16 S13 SING N N 9 2QJ C16 C21 DOUB Y N 10 2QJ C11 C6 SING Y N 11 2QJ C20 C21 SING Y N 12 2QJ C20 BR2 SING N N 13 2QJ S13 C9 SING N N 14 2QJ S13 O15 DOUB N N 15 2QJ F25 C23 SING N N 16 2QJ C9 C8 DOUB Y N 17 2QJ C6 N5 SING N N 18 2QJ C6 C7 DOUB Y N 19 2QJ N5 C3 SING N N 20 2QJ F24 C23 SING N N 21 2QJ C23 F26 SING N N 22 2QJ C23 C2 SING N N 23 2QJ O27 C2 SING N N 24 2QJ C8 C7 SING Y N 25 2QJ C3 C2 SING N N 26 2QJ C3 O4 DOUB N N 27 2QJ C2 C1 SING N N 28 2QJ C1 H1 SING N N 29 2QJ C1 H2 SING N N 30 2QJ C1 H3 SING N N 31 2QJ N5 H4 SING N N 32 2QJ C7 H5 SING N N 33 2QJ C8 H6 SING N N 34 2QJ C10 H7 SING N N 35 2QJ C17 H8 SING N N 36 2QJ C18 H9 SING N N 37 2QJ C19 H10 SING N N 38 2QJ C21 H11 SING N N 39 2QJ O27 H12 SING N N 40 # 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 2QJ SMILES ACDLabs 12.01 "O=S(=O)(c1cc(Br)ccc1)c2ccc(NC(=O)C(O)(C)C(F)(F)F)c(Cl)c2" 2QJ InChI InChI 1.03 "InChI=1S/C16H12BrClF3NO4S/c1-15(24,16(19,20)21)14(23)22-13-6-5-11(8-12(13)18)27(25,26)10-4-2-3-9(17)7-10/h2-8,24H,1H3,(H,22,23)/t15-/m1/s1" 2QJ InChIKey InChI 1.03 NPCYFKFOPWAEFV-OAHLLOKOSA-N 2QJ SMILES_CANONICAL CACTVS 3.385 "C[C@@](O)(C(=O)Nc1ccc(cc1Cl)[S](=O)(=O)c2cccc(Br)c2)C(F)(F)F" 2QJ SMILES CACTVS 3.385 "C[C](O)(C(=O)Nc1ccc(cc1Cl)[S](=O)(=O)c2cccc(Br)c2)C(F)(F)F" 2QJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@](C(=O)Nc1ccc(cc1Cl)S(=O)(=O)c2cccc(c2)Br)(C(F)(F)F)O" 2QJ SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)c2cccc(c2)Br)(C(F)(F)F)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 2QJ "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-N-{4-[(3-bromophenyl)sulfonyl]-2-chlorophenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide" 2QJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-N-[4-(3-bromophenyl)sulfonyl-2-chloranyl-phenyl]-3,3,3-tris(fluoranyl)-2-methyl-2-oxidanyl-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2QJ "Create component" 2014-01-08 RCSB 2QJ "Other modification" 2014-04-02 RCSB 2QJ "Initial release" 2014-08-13 RCSB #