data_6RJ # _chem_comp.id 6RJ _chem_comp.name "4-[4-chloranyl-2-(1~{H}-pyrazol-4-yl)phenoxy]-3-cyano-~{N}-(1,3-thiazol-2-yl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H12 Cl N5 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-03 _chem_comp.pdbx_modified_date 2017-06-02 _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 457.913 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6RJ _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 5K7K _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 6RJ C4 C1 C 0 1 Y N N 25.216 -29.831 1.605 0.376 1.059 -0.776 C4 6RJ 1 6RJ C6 C2 C 0 1 Y N N 25.560 -27.509 2.081 2.353 1.381 0.550 C6 6RJ 2 6RJ C13 C3 C 0 1 Y N N 25.357 -25.414 -2.002 4.567 -3.206 -0.631 C13 6RJ 3 6RJ C20 C4 C 0 1 Y N N 24.471 -30.969 4.032 -1.636 -1.081 0.716 C20 6RJ 4 6RJ C21 C5 C 0 1 Y N N 24.803 -31.657 5.178 -2.257 -2.309 0.844 C21 6RJ 5 6RJ C16 C6 C 0 1 N N N 25.730 -31.139 1.301 -0.238 0.767 -2.037 C16 6RJ 6 6RJ C19 C7 C 0 1 Y N N 23.521 -31.487 3.181 -2.379 0.042 0.390 C19 6RJ 7 6RJ C26 C8 C 0 1 Y N N 22.432 -33.801 1.191 -5.451 1.230 -1.187 C26 6RJ 8 6RJ C1 C9 C 0 1 Y N N 24.193 -27.311 2.185 1.567 1.612 1.667 C1 6RJ 9 6RJ C2 C10 C 0 1 Y N N 23.337 -28.384 2.032 0.190 1.568 1.573 C2 6RJ 10 6RJ C3 C11 C 0 1 Y N N 23.837 -29.648 1.758 -0.416 1.292 0.357 C3 6RJ 11 6RJ C5 C12 C 0 1 Y N N 26.073 -28.754 1.765 1.768 1.106 -0.667 C5 6RJ 12 6RJ S7 S1 S 0 1 N N N 26.670 -26.176 2.392 4.109 1.441 0.686 S7 6RJ 13 6RJ O8 O1 O 0 1 N N N 26.426 -25.676 3.708 4.603 1.722 -0.617 O8 6RJ 14 6RJ O9 O2 O 0 1 N N N 27.975 -26.599 2.019 4.397 2.250 1.818 O9 6RJ 15 6RJ N10 N1 N 0 1 N N N 26.189 -25.035 1.345 4.623 -0.088 1.060 N10 6RJ 16 6RJ C11 C13 C 0 1 Y N N 26.040 -25.411 0.060 4.448 -1.120 0.152 C11 6RJ 17 6RJ N12 N2 N 0 1 Y N N 25.283 -24.790 -0.776 4.813 -2.350 0.345 N12 6RJ 18 6RJ C14 C14 C 0 1 Y N N 26.184 -26.457 -2.085 3.972 -2.674 -1.698 C14 6RJ 19 6RJ S15 S2 S 0 1 Y N N 26.923 -26.726 -0.627 3.729 -0.956 -1.390 S15 6RJ 20 6RJ N17 N3 N 0 1 N N N 26.102 -32.188 1.061 -0.726 0.536 -3.036 N17 6RJ 21 6RJ O18 O3 O 0 1 N N N 23.152 -30.799 2.054 -1.769 1.249 0.263 O18 6RJ 22 6RJ C22 C15 C 0 1 Y N N 24.176 -32.845 5.452 -3.622 -2.426 0.642 C22 6RJ 23 6RJ C23 C16 C 0 1 Y N N 23.245 -33.385 4.606 -4.373 -1.314 0.312 C23 6RJ 24 6RJ C24 C17 C 0 1 Y N N 22.923 -32.717 3.438 -3.758 -0.071 0.191 C24 6RJ 25 6RJ C25 C18 C 0 1 Y N N 22.053 -33.364 2.439 -4.561 1.128 -0.159 C25 6RJ 26 6RJ N27 N4 N 0 1 Y N N 21.356 -34.380 0.659 -5.961 2.478 -1.163 N27 6RJ 27 6RJ N28 N5 N 0 1 Y N N 20.295 -34.336 1.491 -5.375 3.170 -0.096 N28 6RJ 28 6RJ C29 C19 C 0 1 Y N N 20.722 -33.705 2.576 -4.542 2.366 0.511 C29 6RJ 29 6RJ CL CL1 CL 0 0 N N N 24.554 -33.691 6.906 -4.392 -3.973 0.804 CL 6RJ 30 6RJ H1 H1 H 0 1 N N N 24.777 -25.077 -2.849 4.831 -4.251 -0.570 H1 6RJ 31 6RJ H2 H2 H 0 1 N N N 24.953 -30.030 3.803 -0.571 -0.997 0.875 H2 6RJ 32 6RJ H3 H3 H 0 1 N N N 25.549 -31.265 5.853 -1.676 -3.182 1.102 H3 6RJ 33 6RJ H4 H4 H 0 1 N N N 23.405 -33.696 0.734 -5.700 0.453 -1.895 H4 6RJ 34 6RJ H5 H5 H 0 1 N N N 23.800 -26.325 2.384 2.034 1.826 2.617 H5 6RJ 35 6RJ H6 H6 H 0 1 N N N 22.271 -28.238 2.126 -0.416 1.748 2.449 H6 6RJ 36 6RJ H7 H7 H 0 1 N N N 27.138 -28.886 1.643 2.385 0.927 -1.536 H7 6RJ 37 6RJ H8 H8 H 0 1 N N N 26.866 -24.299 1.368 5.048 -0.261 1.915 H8 6RJ 38 6RJ H9 H9 H 0 1 N N N 26.349 -27.043 -2.977 3.689 -3.203 -2.596 H9 6RJ 39 6RJ H10 H10 H 0 1 N N N 22.767 -34.323 4.848 -5.438 -1.408 0.154 H10 6RJ 40 6RJ H11 H11 H 0 1 N N N 21.337 -34.798 -0.249 -6.620 2.836 -1.779 H11 6RJ 41 6RJ H12 H12 H 0 1 N N N 20.116 -33.489 3.443 -3.938 2.612 1.373 H12 6RJ 42 # 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 6RJ C14 C13 DOUB Y N 1 6RJ C14 S15 SING Y N 2 6RJ C13 N12 SING Y N 3 6RJ N12 C11 DOUB Y N 4 6RJ S15 C11 SING Y N 5 6RJ C11 N10 SING N N 6 6RJ N27 C26 SING Y N 7 6RJ N27 N28 SING Y N 8 6RJ N17 C16 TRIP N N 9 6RJ C26 C25 DOUB Y N 10 6RJ C16 C4 SING N N 11 6RJ N10 S7 SING N N 12 6RJ N28 C29 DOUB Y N 13 6RJ C4 C3 DOUB Y N 14 6RJ C4 C5 SING Y N 15 6RJ C3 C2 SING Y N 16 6RJ C3 O18 SING N N 17 6RJ C5 C6 DOUB Y N 18 6RJ O9 S7 DOUB N N 19 6RJ C2 C1 DOUB Y N 20 6RJ O18 C19 SING N N 21 6RJ C6 C1 SING Y N 22 6RJ C6 S7 SING N N 23 6RJ S7 O8 DOUB N N 24 6RJ C25 C29 SING Y N 25 6RJ C25 C24 SING N N 26 6RJ C19 C24 DOUB Y N 27 6RJ C19 C20 SING Y N 28 6RJ C24 C23 SING Y N 29 6RJ C20 C21 DOUB Y N 30 6RJ C23 C22 DOUB Y N 31 6RJ C21 C22 SING Y N 32 6RJ C22 CL SING N N 33 6RJ C13 H1 SING N N 34 6RJ C20 H2 SING N N 35 6RJ C21 H3 SING N N 36 6RJ C26 H4 SING N N 37 6RJ C1 H5 SING N N 38 6RJ C2 H6 SING N N 39 6RJ C5 H7 SING N N 40 6RJ N10 H8 SING N N 41 6RJ C14 H9 SING N N 42 6RJ C23 H10 SING N N 43 6RJ N27 H11 SING N N 44 6RJ C29 H12 SING N N 45 # 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 6RJ InChI InChI 1.03 "InChI=1S/C19H12ClN5O3S2/c20-14-1-3-18(16(8-14)13-10-23-24-11-13)28-17-4-2-15(7-12(17)9-21)30(26,27)25-19-22-5-6-29-19/h1-8,10-11H,(H,22,25)(H,23,24)" 6RJ InChIKey InChI 1.03 XPZRWGQUAVWXIG-UHFFFAOYSA-N 6RJ SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(Oc2ccc(cc2C#N)[S](=O)(=O)Nc3sccn3)c(c1)c4c[nH]nc4" 6RJ SMILES CACTVS 3.385 "Clc1ccc(Oc2ccc(cc2C#N)[S](=O)(=O)Nc3sccn3)c(c1)c4c[nH]nc4" 6RJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1S(=O)(=O)Nc2nccs2)C#N)Oc3ccc(cc3c4c[nH]nc4)Cl" 6RJ SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1S(=O)(=O)Nc2nccs2)C#N)Oc3ccc(cc3c4c[nH]nc4)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 6RJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-[4-chloranyl-2-(1~{H}-pyrazol-4-yl)phenoxy]-3-cyano-~{N}-(1,3-thiazol-2-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 6RJ "Create component" 2016-06-03 RCSB 6RJ "Initial release" 2017-06-07 RCSB #