data_0RK # _chem_comp.id 0RK _chem_comp.name "2-chloro-4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H20 Cl2 N2 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-02 _chem_comp.pdbx_modified_date 2013-04-12 _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 535.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0RK _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 4EPH _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 0RK CL2 CL2 CL 0 0 N N N -22.804 -20.331 55.799 -7.053 3.209 -0.614 CL2 569 1 0RK C27 C27 C 0 1 Y N N -22.565 -21.638 54.584 -5.457 2.531 -0.538 C27 569 2 0RK C14 C14 C 0 1 Y N N -21.276 -22.027 54.208 -5.186 1.496 0.341 C14 569 3 0RK C31 C31 C 0 1 Y N N -23.677 -22.264 54.017 -4.457 3.022 -1.359 C31 569 4 0RK C26 C26 C 0 1 Y N N -23.490 -23.274 53.073 -3.186 2.483 -1.300 C26 569 5 0RK C21 C21 C 0 1 Y N N -22.198 -23.677 52.688 -2.912 1.450 -0.417 C21 569 6 0RK O33 O33 O 0 1 N N N -22.090 -24.691 51.748 -1.663 0.919 -0.357 O33 569 7 0RK C35 C35 C 0 1 N N N -23.215 -25.135 50.973 -0.680 1.474 -1.233 C35 569 8 0RK C3 C3 C 0 1 Y N N -21.069 -23.042 53.261 -3.917 0.956 0.403 C3 569 9 0RK S1 S1 S 0 1 N N N -19.530 -23.402 52.916 -3.572 -0.357 1.526 S1 569 10 0RK O16 O16 O 0 1 N N N -18.768 -22.384 53.582 -2.385 0.008 2.218 O16 569 11 0RK O17 O17 O 0 1 N N N -19.291 -23.282 51.496 -4.796 -0.654 2.185 O17 569 12 0RK N2 N2 N 0 1 N N N -19.134 -24.944 53.417 -3.194 -1.691 0.620 N2 569 13 0RK C12 C12 C 0 1 N N N -18.929 -26.010 52.397 -4.161 -2.681 0.140 C12 569 14 0RK C19 C19 C 0 1 N N N -18.451 -27.238 53.194 -3.330 -3.711 -0.642 C19 569 15 0RK C6 C6 C 0 1 Y N N -17.761 -26.563 54.358 -1.907 -3.207 -0.541 C6 569 16 0RK C4 C4 C 0 1 Y N N -18.142 -25.233 54.417 -1.908 -2.033 0.198 C4 569 17 0RK C13 C13 C 0 1 Y N N -16.844 -27.109 55.270 -0.728 -3.721 -1.050 C13 569 18 0RK C34 C34 C 0 1 N N N -16.368 -28.529 55.245 -0.751 -4.994 -1.855 C34 569 19 0RK C18 C18 C 0 1 Y N N -16.323 -26.296 56.262 0.469 -3.074 -0.824 C18 569 20 0RK C9 C9 C 0 1 Y N N -16.717 -24.959 56.352 0.488 -1.894 -0.077 C9 569 21 0RK C8 C8 C 0 1 Y N N -17.631 -24.411 55.433 -0.701 -1.371 0.424 C8 569 22 0RK C7 C7 C 0 1 N N N -16.118 -24.102 57.423 1.766 -1.194 0.169 C7 569 23 0RK O24 O24 O 0 1 N N N -16.287 -24.373 58.601 1.781 -0.168 0.820 O24 569 24 0RK N15 N15 N 0 1 N N N -15.407 -23.073 56.955 2.915 -1.695 -0.326 N15 569 25 0RK C23 C23 C 0 1 Y N N -14.609 -22.222 57.630 4.103 -0.980 -0.189 C23 569 26 0RK C20 C20 C 0 1 Y N N -14.990 -21.737 58.882 4.083 0.410 -0.217 C20 569 27 0RK C10 C10 C 0 1 Y N N -14.178 -20.843 59.586 5.256 1.120 -0.082 C10 569 28 0RK CL1 CL1 CL 0 0 N N N -14.796 -20.309 61.192 5.231 2.856 -0.117 CL1 569 29 0RK C29 C29 C 0 1 Y N N -13.408 -21.789 57.045 5.306 -1.660 -0.018 C29 569 30 0RK C22 C22 C 0 1 Y N N -12.598 -20.897 57.748 6.482 -0.958 0.119 C22 569 31 0RK C5 C5 C 0 1 Y N N -12.962 -20.408 59.017 6.468 0.440 0.085 C5 569 32 0RK C11 C11 C 0 1 N N N -12.012 -19.438 59.706 7.725 1.195 0.231 C11 569 33 0RK O25 O25 O 0 1 N N N -12.206 -18.918 60.818 8.890 0.538 0.397 O25 569 34 0RK O30 O30 O 0 1 N N N -10.964 -19.139 59.136 7.712 2.410 0.201 O30 569 35 0RK H1 H1 H 0 1 N N N -20.423 -21.537 54.655 -5.969 1.112 0.978 H1 569 36 0RK H2 H2 H 0 1 N N N -24.674 -21.968 54.307 -4.671 3.827 -2.047 H2 569 37 0RK H3 H3 H 0 1 N N N -24.350 -23.754 52.631 -2.407 2.866 -1.942 H3 569 38 0RK H4 H4 H 0 1 N N N -22.899 -25.942 50.296 0.271 0.961 -1.085 H4 569 39 0RK H5 H5 H 0 1 N N N -24.000 -25.508 51.647 -1.002 1.348 -2.267 H5 569 40 0RK H6 H6 H 0 1 N N N -23.608 -24.294 50.382 -0.558 2.535 -1.017 H6 569 41 0RK H7 H7 H 0 1 N N N -18.167 -25.703 51.665 -4.661 -3.161 0.982 H7 569 42 0RK H8 H8 H 0 1 N N N -19.871 -26.231 51.874 -4.892 -2.209 -0.516 H8 569 43 0RK H9 H9 H 0 1 N N N -19.295 -27.859 53.528 -3.417 -4.697 -0.185 H9 569 44 0RK H10 H10 H 0 1 N N N -17.752 -27.854 52.610 -3.648 -3.744 -1.684 H10 569 45 0RK H11 H11 H 0 1 N N N -15.472 -28.605 54.611 -0.889 -4.755 -2.910 H11 569 46 0RK H12 H12 H 0 1 N N N -16.122 -28.851 56.268 0.192 -5.525 -1.724 H12 569 47 0RK H13 H13 H 0 1 N N N -17.160 -29.174 54.838 -1.573 -5.624 -1.515 H13 569 48 0RK H14 H14 H 0 1 N N N -15.610 -26.696 56.968 1.388 -3.478 -1.223 H14 569 49 0RK H15 H15 H 0 1 N N N -17.934 -23.377 55.508 -0.687 -0.458 1.000 H15 569 50 0RK H16 H16 H 0 1 N N N -15.476 -22.912 55.970 2.915 -2.553 -0.779 H16 569 51 0RK H17 H17 H 0 1 N N N -15.927 -22.057 59.314 3.148 0.934 -0.346 H17 569 52 0RK H18 H18 H 0 1 N N N -13.116 -22.141 56.067 5.317 -2.739 0.009 H18 569 53 0RK H19 H19 H 0 1 N N N -11.667 -20.573 57.307 7.414 -1.486 0.252 H19 569 54 0RK H20 H20 H 0 1 N N N -11.473 -18.355 61.037 9.689 1.076 0.488 H20 569 55 # 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 0RK C35 O33 SING N N 1 0RK O17 S1 DOUB N N 2 0RK O33 C21 SING N N 3 0RK C12 C19 SING N N 4 0RK C12 N2 SING N N 5 0RK C21 C26 DOUB Y N 6 0RK C21 C3 SING Y N 7 0RK S1 C3 SING N N 8 0RK S1 N2 SING N N 9 0RK S1 O16 DOUB N N 10 0RK C26 C31 SING Y N 11 0RK C19 C6 SING N N 12 0RK C3 C14 DOUB Y N 13 0RK N2 C4 SING N N 14 0RK C31 C27 DOUB Y N 15 0RK C14 C27 SING Y N 16 0RK C6 C4 DOUB Y N 17 0RK C6 C13 SING Y N 18 0RK C4 C8 SING Y N 19 0RK C27 CL2 SING N N 20 0RK C34 C13 SING N N 21 0RK C13 C18 DOUB Y N 22 0RK C8 C9 DOUB Y N 23 0RK C18 C9 SING Y N 24 0RK C9 C7 SING N N 25 0RK N15 C7 SING N N 26 0RK N15 C23 SING N N 27 0RK C29 C23 DOUB Y N 28 0RK C29 C22 SING Y N 29 0RK C7 O24 DOUB N N 30 0RK C23 C20 SING Y N 31 0RK C22 C5 DOUB Y N 32 0RK C20 C10 DOUB Y N 33 0RK C5 C10 SING Y N 34 0RK C5 C11 SING N N 35 0RK O30 C11 DOUB N N 36 0RK C10 CL1 SING N N 37 0RK C11 O25 SING N N 38 0RK C14 H1 SING N N 39 0RK C31 H2 SING N N 40 0RK C26 H3 SING N N 41 0RK C35 H4 SING N N 42 0RK C35 H5 SING N N 43 0RK C35 H6 SING N N 44 0RK C12 H7 SING N N 45 0RK C12 H8 SING N N 46 0RK C19 H9 SING N N 47 0RK C19 H10 SING N N 48 0RK C34 H11 SING N N 49 0RK C34 H12 SING N N 50 0RK C34 H13 SING N N 51 0RK C18 H14 SING N N 52 0RK C8 H15 SING N N 53 0RK N15 H16 SING N N 54 0RK C20 H17 SING N N 55 0RK C29 H18 SING N N 56 0RK C22 H19 SING N N 57 0RK O25 H20 SING N N 58 # 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 0RK SMILES ACDLabs 12.01 "O=C(O)c1ccc(cc1Cl)NC(=O)c2cc(c3c(c2)N(CC3)S(=O)(=O)c4cc(Cl)ccc4OC)C" 0RK InChI InChI 1.03 "InChI=1S/C24H20Cl2N2O6S/c1-13-9-14(23(29)27-16-4-5-18(24(30)31)19(26)12-16)10-20-17(13)7-8-28(20)35(32,33)22-11-15(25)3-6-21(22)34-2/h3-6,9-12H,7-8H2,1-2H3,(H,27,29)(H,30,31)" 0RK InChIKey InChI 1.03 ORSDIQTZRNGVQZ-UHFFFAOYSA-N 0RK SMILES_CANONICAL CACTVS 3.370 "COc1ccc(Cl)cc1[S](=O)(=O)N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(C(O)=O)c(Cl)c4" 0RK SMILES CACTVS 3.370 "COc1ccc(Cl)cc1[S](=O)(=O)N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(C(O)=O)c(Cl)c4" 0RK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc2c1CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C(=O)Nc4ccc(c(c4)Cl)C(=O)O" 0RK SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc2c1CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C(=O)Nc4ccc(c(c4)Cl)C(=O)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 0RK "SYSTEMATIC NAME" ACDLabs 12.01 "2-chloro-4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid" 0RK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-chloranyl-4-[[1-(5-chloranyl-2-methoxy-phenyl)sulfonyl-4-methyl-2,3-dihydroindol-6-yl]carbonylamino]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0RK "Create component" 2012-05-02 RCSB 0RK "Initial release" 2013-04-17 RCSB #