data_KLT # _chem_comp.id KLT _chem_comp.name "2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 Cl N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms chlorthalidone _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-11 _chem_comp.pdbx_modified_date 2020-06-17 _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 338.766 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KLT _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 3F4X _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 KLT O1 O1 O 0 1 N N N -5.377 1.227 18.171 -2.083 -2.514 -0.387 O1 KLT 1 KLT S1 S1 S 0 1 N N N -5.857 0.999 16.659 -2.838 -1.312 -0.458 S1 KLT 2 KLT O2 O2 O 0 1 N N N -7.346 0.878 16.653 -3.469 -0.861 -1.648 O2 KLT 3 KLT N1 N1 N 0 1 N N N -5.230 -0.268 16.111 -4.030 -1.440 0.684 N1 KLT 4 KLT C1 C1 C 0 1 Y N N -5.427 2.433 15.674 -1.760 -0.017 0.056 C1 KLT 5 KLT C2 C2 C 0 1 Y N N -4.637 2.330 14.521 -0.450 -0.301 0.394 C2 KLT 6 KLT C3 C3 C 0 1 Y N N -5.897 3.692 16.059 -2.222 1.286 0.115 C3 KLT 7 KLT CL1 CL1 CL 0 0 N N N -6.869 3.874 17.477 -3.865 1.644 -0.316 CL1 KLT 8 KLT C4 C4 C 0 1 Y N N -5.591 4.833 15.317 -1.375 2.302 0.519 C4 KLT 9 KLT C5 C5 C 0 1 Y N N -4.806 4.727 14.181 -0.067 2.016 0.862 C5 KLT 10 KLT C6 C6 C 0 1 Y N N -4.329 3.479 13.773 0.396 0.715 0.797 C6 KLT 11 KLT C7 C7 C 0 1 N N S -3.449 3.402 12.509 1.824 0.405 1.166 C7 KLT 12 KLT O8 O8 O 0 1 N N N -2.618 2.238 12.543 2.246 1.244 2.243 O8 KLT 13 KLT C9 C9 C 0 1 Y N N -2.571 4.659 12.400 2.723 0.603 -0.029 C9 KLT 14 KLT C10 C10 C 0 1 Y N N -1.623 5.236 13.253 3.020 1.693 -0.814 C10 KLT 15 KLT C11 C11 C 0 1 Y N N -0.979 6.415 12.869 3.908 1.564 -1.869 C11 KLT 16 KLT C12 C12 C 0 1 Y N N -1.278 7.014 11.644 4.497 0.341 -2.137 C12 KLT 17 KLT C13 C13 C 0 1 Y N N -2.226 6.440 10.799 4.205 -0.759 -1.356 C13 KLT 18 KLT C14 C14 C 0 1 Y N N -2.870 5.260 11.176 3.312 -0.636 -0.290 C14 KLT 19 KLT C15 C15 C 0 1 N N N -3.838 4.489 10.539 2.811 -1.605 0.703 C15 KLT 20 KLT O3 O3 O 0 1 N N N -4.299 4.776 9.441 3.130 -2.777 0.753 O3 KLT 21 KLT N2 N2 N 0 1 N N N -4.221 3.425 11.246 1.951 -1.006 1.547 N2 KLT 22 KLT HN1 HN1 H 0 1 N N N -5.092 -0.173 15.125 -4.028 -0.851 1.455 HN1 KLT 23 KLT HN1A HN1A H 0 0 N N N -4.349 -0.424 16.557 -4.730 -2.104 0.583 HN1A KLT 24 KLT H2 H2 H 0 1 N N N -4.264 1.366 14.207 -0.088 -1.317 0.343 H2 KLT 25 KLT H4 H4 H 0 1 N N N -5.966 5.797 15.628 -1.735 3.319 0.565 H4 KLT 26 KLT H5 H5 H 0 1 N N N -4.562 5.610 13.610 0.595 2.810 1.177 H5 KLT 27 KLT HO8 HO8 H 0 1 N N N -2.434 1.954 11.655 1.714 1.152 3.045 HO8 KLT 28 KLT H10 H10 H 0 1 N N N -1.391 4.773 14.201 2.562 2.649 -0.608 H10 KLT 29 KLT H11 H11 H 0 1 N N N -0.247 6.865 13.523 4.141 2.420 -2.485 H11 KLT 30 KLT H12 H12 H 0 1 N N N -0.774 7.923 11.351 5.188 0.246 -2.961 H12 KLT 31 KLT H13 H13 H 0 1 N N N -2.462 6.907 9.854 4.667 -1.712 -1.568 H13 KLT 32 KLT HN2 HN2 H 0 1 N N N -4.912 2.757 10.970 1.490 -1.436 2.285 HN2 KLT 33 # # 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 KLT O1 S1 DOUB N N 1 KLT S1 O2 DOUB N N 2 KLT S1 N1 SING N N 3 KLT S1 C1 SING N N 4 KLT C1 C2 DOUB Y N 5 KLT C1 C3 SING Y N 6 KLT C2 C6 SING Y N 7 KLT C3 CL1 SING N N 8 KLT C3 C4 DOUB Y N 9 KLT C4 C5 SING Y N 10 KLT C5 C6 DOUB Y N 11 KLT C6 C7 SING N N 12 KLT C7 O8 SING N N 13 KLT C7 C9 SING N N 14 KLT C7 N2 SING N N 15 KLT C9 C10 DOUB Y N 16 KLT C9 C14 SING Y N 17 KLT C10 C11 SING Y N 18 KLT C11 C12 DOUB Y N 19 KLT C12 C13 SING Y N 20 KLT C13 C14 DOUB Y N 21 KLT C14 C15 SING N N 22 KLT C15 O3 DOUB N N 23 KLT C15 N2 SING N N 24 KLT N1 HN1 SING N N 25 KLT N1 HN1A SING N N 26 KLT C2 H2 SING N N 27 KLT C4 H4 SING N N 28 KLT C5 H5 SING N N 29 KLT O8 HO8 SING N N 30 KLT C10 H10 SING N N 31 KLT C11 H11 SING N N 32 KLT C12 H12 SING N N 33 KLT C13 H13 SING N N 34 KLT N2 HN2 SING N N 35 # # 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 KLT SMILES ACDLabs 10.04 "O=S(=O)(N)c1c(Cl)ccc(c1)C2(O)c3ccccc3C(=O)N2" KLT SMILES_CANONICAL CACTVS 3.341 "N[S](=O)(=O)c1cc(ccc1Cl)[C@@]2(O)NC(=O)c3ccccc23" KLT SMILES CACTVS 3.341 "N[S](=O)(=O)c1cc(ccc1Cl)[C]2(O)NC(=O)c3ccccc23" KLT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(=O)N[C@@]2(c3ccc(c(c3)S(=O)(=O)N)Cl)O" KLT SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(=O)NC2(c3ccc(c(c3)S(=O)(=O)N)Cl)O" KLT InChI InChI 1.03 "InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)/t14-/m0/s1" KLT InChIKey InChI 1.03 JIVPVXMEBJLZRO-AWEZNQCLSA-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 KLT "SYSTEMATIC NAME" ACDLabs 10.04 "2-chloro-5-[(1S)-1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl]benzenesulfonamide" KLT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-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 KLT "Create component" 2008-11-11 PDBJ KLT "Modify aromatic_flag" 2011-06-04 RCSB KLT "Modify descriptor" 2011-06-04 RCSB KLT "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KLT _pdbx_chem_comp_synonyms.name chlorthalidone _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##