data_7KK # _chem_comp.id 7KK _chem_comp.name "4-bromo-N-{3,5-dichloro-4-[(quinolin-3-yl)oxy]phenyl}-2,5-difluorobenzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H11 Br Cl2 F2 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-04 _chem_comp.pdbx_modified_date 2017-05-19 _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 560.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7KK _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 5TTO _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 7KK C13 C1 C 0 1 Y N N 110.707 28.291 11.518 -1.066 2.584 -0.864 C13 7KK 1 7KK C15 C2 C 0 1 Y N N 111.720 28.105 13.691 0.971 2.793 0.387 C15 7KK 2 7KK C17 C3 C 0 1 Y N N 109.451 28.818 13.474 -1.086 2.314 1.525 C17 7KK 3 7KK C22 C4 C 0 1 Y N N 115.230 28.933 13.414 3.187 0.526 -0.370 C22 7KK 4 7KK C26 C5 C 0 1 Y N N 116.158 31.114 13.784 3.456 -1.379 1.062 C26 7KK 5 7KK C28 C6 C 0 1 Y N N 116.235 30.136 11.596 2.532 -1.648 -1.133 C28 7KK 6 7KK C01 C7 C 0 1 Y N N 109.008 34.659 8.228 -5.991 -3.447 -0.378 C01 7KK 7 7KK C02 C8 C 0 1 Y N N 110.283 34.301 8.676 -6.968 -2.457 -0.274 C02 7KK 8 7KK C03 C9 C 0 1 Y N N 110.472 33.114 9.383 -6.623 -1.149 -0.123 C03 7KK 9 7KK C04 C10 C 0 1 Y N N 109.364 32.256 9.652 -5.266 -0.790 -0.071 C04 7KK 10 7KK C05 C11 C 0 1 Y N N 108.123 32.609 9.213 -4.271 -1.794 -0.177 C05 7KK 11 7KK C06 C12 C 0 1 Y N N 107.928 33.826 8.489 -4.668 -3.135 -0.332 C06 7KK 12 7KK C07 C13 C 0 1 Y N N 109.519 31.030 10.377 -4.870 0.550 0.084 C07 7KK 13 7KK C08 C14 C 0 1 Y N N 108.384 30.240 10.606 -3.528 0.827 0.126 C08 7KK 14 7KK C09 C15 C 0 1 Y N N 107.149 30.670 10.116 -2.600 -0.214 0.016 C09 7KK 15 7KK N10 N1 N 0 1 Y N N 107.049 31.810 9.455 -2.978 -1.460 -0.128 N10 7KK 16 7KK O11 O1 O 0 1 N N N 108.403 29.010 11.295 -3.101 2.108 0.275 O11 7KK 17 7KK C12 C16 C 0 1 Y N N 109.524 28.725 12.093 -1.760 2.334 0.312 C12 7KK 18 7KK C14 C17 C 0 1 Y N N 111.810 27.992 12.310 0.297 2.813 -0.827 C14 7KK 19 7KK C16 C18 C 0 1 Y N N 110.540 28.518 14.266 0.276 2.543 1.563 C16 7KK 20 7KK CL1 CL1 CL 0 0 N N N 107.967 29.340 14.290 -1.955 2.002 2.995 CL18 7KK 21 7KK CL2 CL2 CL 0 0 N N N 110.799 28.152 9.744 -1.908 2.601 -2.382 CL19 7KK 22 7KK N20 N2 N 0 1 N N N 112.825 27.808 14.588 2.351 3.025 0.425 N20 7KK 23 7KK S21 S1 S 0 1 N N N 114.395 27.444 14.034 3.349 2.258 -0.651 S21 7KK 24 7KK O23 O2 O 0 1 N N N 115.193 26.831 15.099 4.677 2.602 -0.282 O23 7KK 25 7KK O24 O3 O 0 1 N N N 114.381 26.373 13.034 2.812 2.506 -1.944 O24 7KK 26 7KK C25 C19 C 0 1 Y N N 115.515 29.985 14.269 3.583 -0.018 0.840 C25 7KK 27 7KK C27 C20 C 0 1 Y N N 116.520 31.192 12.447 2.933 -2.194 0.075 C27 7KK 28 7KK C29 C21 C 0 1 Y N N 115.592 29.009 12.080 2.659 -0.288 -1.355 C29 7KK 29 7KK F30 F1 F 0 1 N N N 115.162 29.914 15.586 4.093 0.778 1.804 F30 7KK 30 7KK BR1 BR1 BR 0 0 N N N 117.423 32.773 11.765 2.759 -4.053 0.378 BR31 7KK 31 7KK F32 F2 F 0 1 N N N 116.586 30.204 10.280 2.016 -2.444 -2.096 F32 7KK 32 7KK H1 H1 H 0 1 N N N 116.378 31.936 14.450 3.765 -1.804 2.006 H1 7KK 33 7KK H2 H2 H 0 1 N N N 108.864 35.579 7.681 -6.290 -4.478 -0.492 H2 7KK 34 7KK H3 H3 H 0 1 N N N 111.125 34.946 8.474 -8.011 -2.733 -0.313 H3 7KK 35 7KK H4 H4 H 0 1 N N N 111.459 32.843 9.728 -7.389 -0.391 -0.045 H4 7KK 36 7KK H5 H5 H 0 1 N N N 106.941 34.098 8.145 -3.924 -3.914 -0.413 H5 7KK 37 7KK H6 H6 H 0 1 N N N 110.489 30.721 10.739 -5.602 1.340 0.167 H6 7KK 38 7KK H7 H7 H 0 1 N N N 106.269 30.066 10.279 -1.545 0.016 0.051 H7 7KK 39 7KK H8 H8 H 0 1 N N N 112.735 27.673 11.852 0.837 3.007 -1.742 H8 7KK 40 7KK H9 H9 H 0 1 N N N 110.466 28.607 15.340 0.801 2.527 2.507 H9 7KK 41 7KK H10 H10 H 0 1 N N N 112.920 28.607 15.182 2.722 3.634 1.081 H10 7KK 42 7KK H11 H11 H 0 1 N N N 115.372 28.187 11.415 2.347 0.137 -2.296 H11 7KK 43 # 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 7KK C01 C06 DOUB Y N 1 7KK C01 C02 SING Y N 2 7KK C06 C05 SING Y N 3 7KK C02 C03 DOUB Y N 4 7KK C05 N10 DOUB Y N 5 7KK C05 C04 SING Y N 6 7KK C03 C04 SING Y N 7 7KK N10 C09 SING Y N 8 7KK C04 C07 DOUB Y N 9 7KK CL2 C13 SING N N 10 7KK C09 C08 DOUB Y N 11 7KK F32 C28 SING N N 12 7KK C07 C08 SING Y N 13 7KK C08 O11 SING N N 14 7KK O11 C12 SING N N 15 7KK C13 C12 DOUB Y N 16 7KK C13 C14 SING Y N 17 7KK C28 C29 DOUB Y N 18 7KK C28 C27 SING Y N 19 7KK BR1 C27 SING N N 20 7KK C29 C22 SING Y N 21 7KK C12 C17 SING Y N 22 7KK C14 C15 DOUB Y N 23 7KK C27 C26 DOUB Y N 24 7KK O24 S21 DOUB N N 25 7KK C22 S21 SING N N 26 7KK C22 C25 DOUB Y N 27 7KK C17 C16 DOUB Y N 28 7KK C17 CL1 SING N N 29 7KK C15 C16 SING Y N 30 7KK C15 N20 SING N N 31 7KK C26 C25 SING Y N 32 7KK S21 N20 SING N N 33 7KK S21 O23 DOUB N N 34 7KK C25 F30 SING N N 35 7KK C26 H1 SING N N 36 7KK C01 H2 SING N N 37 7KK C02 H3 SING N N 38 7KK C03 H4 SING N N 39 7KK C06 H5 SING N N 40 7KK C07 H6 SING N N 41 7KK C09 H7 SING N N 42 7KK C14 H8 SING N N 43 7KK C16 H9 SING N N 44 7KK N20 H10 SING N N 45 7KK C29 H11 SING N N 46 # 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 7KK SMILES ACDLabs 12.01 "c2(c(c(cc(NS(c1c(cc(c(c1)F)Br)F)(=O)=O)c2)Cl)Oc4cc3ccccc3nc4)Cl" 7KK InChI InChI 1.03 "InChI=1S/C21H11BrCl2F2N2O3S/c22-14-8-18(26)20(9-17(14)25)32(29,30)28-12-6-15(23)21(16(24)7-12)31-13-5-11-3-1-2-4-19(11)27-10-13/h1-10,28H" 7KK InChIKey InChI 1.03 IMNDKCZZKHFDEJ-UHFFFAOYSA-N 7KK SMILES_CANONICAL CACTVS 3.385 "Fc1cc(c(F)cc1Br)[S](=O)(=O)Nc2cc(Cl)c(Oc3cnc4ccccc4c3)c(Cl)c2" 7KK SMILES CACTVS 3.385 "Fc1cc(c(F)cc1Br)[S](=O)(=O)Nc2cc(Cl)c(Oc3cnc4ccccc4c3)c(Cl)c2" 7KK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cc(cn2)Oc3c(cc(cc3Cl)NS(=O)(=O)c4cc(c(cc4F)Br)F)Cl" 7KK SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cc(cn2)Oc3c(cc(cc3Cl)NS(=O)(=O)c4cc(c(cc4F)Br)F)Cl" # 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 7KK "SYSTEMATIC NAME" ACDLabs 12.01 "4-bromo-N-{3,5-dichloro-4-[(quinolin-3-yl)oxy]phenyl}-2,5-difluorobenzene-1-sulfonamide" 7KK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3,5-bis(chloranyl)-4-quinolin-3-yloxy-phenyl]-4-bromanyl-2,5-bis(fluoranyl)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 7KK "Create component" 2016-11-04 RCSB 7KK "Initial release" 2017-05-24 RCSB #