data_KUB # _chem_comp.id KUB _chem_comp.name "4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 Cl F3 N3 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-26 _chem_comp.pdbx_modified_date 2019-09-27 _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 447.882 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KUB _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 6S41 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KUB C5 C1 C 0 1 Y N N 31.687 12.893 20.091 4.549 0.087 0.743 C5 KUB 1 KUB C6 C2 C 0 1 Y N N 30.569 13.391 19.540 5.158 0.183 1.935 C6 KUB 2 KUB C8 C3 C 0 1 Y N N 31.107 11.023 19.039 4.317 2.290 0.977 C8 KUB 3 KUB C11 C4 C 0 1 Y N N 29.581 14.642 23.094 1.329 0.435 -1.455 C11 KUB 4 KUB C12 C5 C 0 1 Y N N 28.615 14.241 24.021 0.031 0.798 -1.147 C12 KUB 5 KUB C16 C6 C 0 1 N N S 28.105 12.225 27.209 -2.860 -0.503 0.864 C16 KUB 6 KUB C18 C7 C 0 1 N N N 26.887 12.397 28.117 -2.581 -0.151 2.327 C18 KUB 7 KUB C19 C8 C 0 1 Y N N 28.290 10.753 26.890 -4.321 -0.284 0.565 C19 KUB 8 KUB C21 C9 C 0 1 Y N N 29.497 8.684 27.276 -6.090 1.126 -0.223 C21 KUB 9 KUB C23 C10 C 0 1 Y N N 28.684 8.023 26.345 -7.004 0.115 0.017 C23 KUB 10 KUB C24 C11 C 0 1 Y N N 27.671 8.724 25.688 -6.577 -1.097 0.525 C24 KUB 11 KUB C27 C12 C 0 1 Y N N 30.286 12.980 25.213 -0.201 -1.186 0.193 C27 KUB 12 KUB O1 O1 O 0 1 N N N 31.654 15.773 21.231 4.029 -0.164 -2.174 O1 KUB 13 KUB S2 S1 S 0 1 N N N 32.156 14.735 22.040 3.516 -1.192 -1.339 S2 KUB 14 KUB O3 O2 O 0 1 N N N 33.313 14.964 22.833 3.472 -2.559 -1.726 O3 KUB 15 KUB N4 N1 N 0 1 N N N 32.576 13.623 20.886 4.391 -1.133 0.066 N4 KUB 16 KUB S7 S2 S 0 1 Y N N 29.843 12.095 18.619 5.139 1.877 2.418 S7 KUB 17 KUB N9 N2 N 0 1 Y N N 31.954 11.632 19.790 4.107 1.235 0.264 N9 KUB 18 KUB C10 C13 C 0 1 Y N N 30.907 14.218 23.197 1.862 -0.733 -0.943 C10 KUB 19 KUB CL1 CL1 CL 0 0 N N N 26.982 14.794 23.827 -0.637 2.265 -1.791 CL13 KUB 20 KUB C14 C14 C 0 1 Y N N 28.948 13.404 25.101 -0.738 -0.013 -0.321 C14 KUB 21 KUB N15 N3 N 0 1 N N N 27.915 13.030 25.992 -2.050 0.352 -0.007 N15 KUB 22 KUB C20 C15 C 0 1 Y N N 29.300 10.040 27.546 -4.748 0.925 0.051 C20 KUB 23 KUB F22 F1 F 0 1 N N N 30.480 8.023 27.920 -6.507 2.309 -0.725 F22 KUB 24 KUB C25 C16 C 0 1 Y N N 27.474 10.083 25.961 -5.235 -1.298 0.800 C25 KUB 25 KUB F26 F2 F 0 1 N N N 26.492 10.740 25.321 -4.817 -2.483 1.297 F26 KUB 26 KUB C28 C17 C 0 1 Y N N 31.242 13.393 24.278 1.098 -1.543 -0.119 C28 KUB 27 KUB F29 F3 F 0 1 N N N 32.509 12.973 24.422 1.622 -2.684 0.380 F29 KUB 28 KUB H1 H1 H 0 1 N N N 30.191 14.397 19.645 5.585 -0.633 2.498 H1 KUB 29 KUB H2 H2 H 0 1 N N N 31.182 9.993 18.722 4.010 3.289 0.706 H2 KUB 30 KUB H3 H3 H 0 1 N N N 29.296 15.293 22.281 1.925 1.062 -2.101 H3 KUB 31 KUB H4 H4 H 0 1 N N N 28.995 12.584 27.746 -2.605 -1.548 0.687 H4 KUB 32 KUB H5 H5 H 0 1 N N N 27.022 11.798 29.030 -1.525 -0.309 2.543 H5 KUB 33 KUB H6 H6 H 0 1 N N N 26.778 13.458 28.388 -2.836 0.894 2.504 H6 KUB 34 KUB H7 H7 H 0 1 N N N 25.984 12.060 27.587 -3.184 -0.787 2.975 H7 KUB 35 KUB H8 H8 H 0 1 N N N 28.841 6.975 26.137 -8.051 0.271 -0.197 H8 KUB 36 KUB H9 H9 H 0 1 N N N 27.041 8.219 24.971 -7.290 -1.888 0.709 H9 KUB 37 KUB H10 H10 H 0 1 N N N 30.577 12.331 26.026 -0.797 -1.817 0.836 H10 KUB 38 KUB H11 H11 H 0 1 N N N 33.122 12.937 21.368 4.794 -1.941 0.421 H11 KUB 39 KUB H12 H12 H 0 1 N N N 27.504 13.888 26.300 -2.425 1.172 -0.366 H12 KUB 40 KUB H13 H13 H 0 1 N N N 29.931 10.541 28.265 -4.034 1.714 -0.136 H13 KUB 41 # # 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 KUB S7 C8 SING Y N 1 KUB S7 C6 SING Y N 2 KUB C8 N9 DOUB Y N 3 KUB C6 C5 DOUB Y N 4 KUB N9 C5 SING Y N 5 KUB C5 N4 SING N N 6 KUB N4 S2 SING N N 7 KUB O1 S2 DOUB N N 8 KUB S2 O3 DOUB N N 9 KUB S2 C10 SING N N 10 KUB C11 C10 DOUB Y N 11 KUB C11 C12 SING Y N 12 KUB C10 C28 SING Y N 13 KUB CL1 C12 SING N N 14 KUB C12 C14 DOUB Y N 15 KUB C28 F29 SING N N 16 KUB C28 C27 DOUB Y N 17 KUB C14 C27 SING Y N 18 KUB C14 N15 SING N N 19 KUB F26 C25 SING N N 20 KUB C24 C25 DOUB Y N 21 KUB C24 C23 SING Y N 22 KUB C25 C19 SING Y N 23 KUB N15 C16 SING N N 24 KUB C23 C21 DOUB Y N 25 KUB C19 C16 SING N N 26 KUB C19 C20 DOUB Y N 27 KUB C16 C18 SING N N 28 KUB C21 C20 SING Y N 29 KUB C21 F22 SING N N 30 KUB C6 H1 SING N N 31 KUB C8 H2 SING N N 32 KUB C11 H3 SING N N 33 KUB C16 H4 SING N N 34 KUB C18 H5 SING N N 35 KUB C18 H6 SING N N 36 KUB C18 H7 SING N N 37 KUB C23 H8 SING N N 38 KUB C24 H9 SING N N 39 KUB C27 H10 SING N N 40 KUB N4 H11 SING N N 41 KUB N15 H12 SING N N 42 KUB C20 H13 SING N N 43 # # 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 KUB InChI InChI 1.03 "InChI=1S/C17H13ClF3N3O2S2/c1-9(11-4-10(19)2-3-13(11)20)23-15-6-14(21)16(5-12(15)18)28(25,26)24-17-7-27-8-22-17/h2-9,23-24H,1H3/t9-/m0/s1" KUB InChIKey InChI 1.03 KLWKJFRXLGLTIH-VIFPVBQESA-N KUB SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1cc(F)c(cc1Cl)[S](=O)(=O)Nc2cscn2)c3cc(F)ccc3F" KUB SMILES CACTVS 3.385 "C[CH](Nc1cc(F)c(cc1Cl)[S](=O)(=O)Nc2cscn2)c3cc(F)ccc3F" KUB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1cc(ccc1F)F)Nc2cc(c(cc2Cl)S(=O)(=O)Nc3cscn3)F" KUB SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1cc(ccc1F)F)Nc2cc(c(cc2Cl)S(=O)(=O)Nc3cscn3)F" # _pdbx_chem_comp_identifier.comp_id KUB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)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 KUB "Create component" 2019-06-26 PDBE KUB "Initial release" 2019-10-02 RCSB ##