data_0RD # _chem_comp.id 0RD _chem_comp.name "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 H21 Cl 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 2012-05-01 _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 500.951 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0RD _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 4EP9 _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 0RD CL1 CL1 CL 0 0 N N N -23.408 -20.173 55.795 -6.918 -2.918 0.635 CL1 0RD 1 0RD C23 C23 C 0 1 Y N N -22.713 -21.825 55.672 -5.277 -2.358 0.555 C23 0RD 2 0RD C11 C11 C 0 1 Y N N -21.724 -22.095 54.727 -4.932 -1.354 -0.334 C11 0RD 3 0RD C30 C30 C 0 1 Y N N -23.163 -22.833 56.522 -4.317 -2.911 1.383 C30 0RD 4 0RD C22 C22 C 0 1 Y N N -22.619 -24.107 56.414 -3.011 -2.465 1.321 C22 0RD 5 0RD C18 C18 C 0 1 Y N N -21.626 -24.392 55.470 -2.662 -1.463 0.428 C18 0RD 6 0RD O32 O32 O 0 1 N N N -21.154 -25.687 55.440 -1.377 -1.023 0.366 O32 0RD 7 0RD C34 C34 C 0 1 N N N -20.863 -26.424 56.639 -0.438 -1.638 1.250 C34 0RD 8 0RD C3 C3 C 0 1 Y N N -21.160 -23.371 54.606 -3.627 -0.907 -0.399 C3 0RD 9 0RD S1 S1 S 0 1 N N N -20.028 -23.517 53.450 -3.189 0.371 -1.531 S1 0RD 10 0RD O12 O12 O 0 1 N N N -19.255 -22.303 53.442 -2.029 -0.081 -2.216 O12 0RD 11 0RD O13 O13 O 0 1 N N N -20.721 -23.561 52.185 -4.387 0.746 -2.195 O13 0RD 12 0RD N2 N2 N 0 1 N N N -19.104 -24.770 53.580 -2.721 1.681 -0.633 N2 0RD 13 0RD C9 C9 C 0 1 N N N -19.194 -25.938 52.696 -3.618 2.740 -0.163 C9 0RD 14 0RD C17 C17 C 0 1 N N N -18.629 -27.087 53.569 -2.719 3.715 0.615 C17 0RD 15 0RD C5 C5 C 0 1 Y N N -17.892 -26.351 54.666 -1.335 3.112 0.522 C5 0RD 16 0RD C4 C4 C 0 1 Y N N -18.187 -25.005 54.610 -1.415 1.936 -0.209 C4 0RD 17 0RD C10 C10 C 0 1 Y N N -17.037 -26.871 55.628 -0.124 3.547 1.030 C10 0RD 18 0RD C33 C33 C 0 1 N N N -16.686 -28.330 55.717 -0.061 4.825 1.827 C33 0RD 19 0RD C16 C16 C 0 1 Y N N -16.473 -25.983 56.538 1.026 2.816 0.813 C16 0RD 20 0RD C8 C8 C 0 1 Y N N -16.785 -24.613 56.497 0.964 1.633 0.075 C8 0RD 21 0RD C7 C7 C 0 1 Y N N -17.642 -24.094 55.517 -0.258 1.190 -0.426 C7 0RD 22 0RD C6 C6 C 0 1 N N N -16.116 -23.724 57.495 2.191 0.844 -0.164 C6 0RD 23 0RD O20 O20 O 0 1 N N N -16.259 -23.913 58.699 2.136 -0.186 -0.807 O20 0RD 24 0RD N14 N14 N 0 1 N N N -15.320 -22.803 56.961 3.371 1.268 0.332 N14 0RD 25 0RD C24 C24 C 0 1 Y N N -14.577 -21.880 57.622 4.507 0.471 0.203 C24 0RD 26 0RD C28 C28 C 0 1 Y N N -14.555 -21.791 59.020 5.755 1.064 0.038 C28 0RD 27 0RD C25 C25 C 0 1 Y N N -13.762 -20.819 59.651 6.879 0.280 -0.090 C25 0RD 28 0RD C29 C29 C 0 1 Y N N -13.808 -20.995 56.843 4.391 -0.915 0.244 C29 0RD 29 0RD C26 C26 C 0 1 Y N N -13.012 -20.044 57.479 5.511 -1.705 0.117 C26 0RD 30 0RD C19 C19 C 0 1 Y N N -12.996 -19.940 58.874 6.766 -1.113 -0.054 C19 0RD 31 0RD C15 C15 C 0 1 N N N -12.110 -18.912 59.534 7.968 -1.956 -0.192 C15 0RD 32 0RD O21 O21 O 0 1 N N N -11.060 -18.569 58.962 7.868 -3.167 -0.156 O21 0RD 33 0RD O27 O27 O 0 1 N N N -12.365 -18.466 60.653 9.177 -1.384 -0.357 O27 0RD 34 0RD H1 H1 H 0 1 N N N -21.386 -21.303 54.075 -5.684 -0.921 -0.976 H1 0RD 35 0RD H2 H2 H 0 1 N N N -23.927 -22.626 57.257 -4.589 -3.691 2.079 H2 0RD 36 0RD H3 H3 H 0 1 N N N -22.968 -24.891 57.070 -2.261 -2.897 1.969 H3 0RD 37 0RD H4 H4 H 0 1 N N N -20.501 -27.428 56.374 -0.752 -1.479 2.282 H4 0RD 38 0RD H5 H5 H 0 1 N N N -20.089 -25.896 57.215 -0.392 -2.708 1.045 H5 0RD 39 0RD H6 H6 H 0 1 N N N -21.776 -26.512 57.246 0.547 -1.196 1.098 H6 0RD 40 0RD H7 H7 H 0 1 N N N -18.586 -25.795 51.790 -4.082 3.247 -1.010 H7 0RD 41 0RD H8 H8 H 0 1 N N N -20.237 -26.137 52.410 -4.382 2.325 0.494 H8 0RD 42 0RD H9 H9 H 0 1 N N N -19.440 -27.704 53.983 -2.737 4.701 0.150 H9 0RD 43 0RD H10 H10 H 0 1 N N N -17.943 -27.723 52.990 -3.038 3.778 1.655 H10 0RD 44 0RD H11 H11 H 0 1 N N N -15.798 -28.532 55.100 -0.218 4.603 2.882 H11 0RD 45 0RD H12 H12 H 0 1 N N N -16.472 -28.592 56.764 0.917 5.287 1.694 H12 0RD 46 0RD H13 H13 H 0 1 N N N -17.531 -28.933 55.353 -0.836 5.508 1.479 H13 0RD 47 0RD H14 H14 H 0 1 N N N -15.786 -26.351 57.286 1.969 3.159 1.211 H14 0RD 48 0RD H15 H15 H 0 1 N N N -17.870 -23.040 55.466 -0.306 0.273 -0.995 H15 0RD 49 0RD H16 H16 H 0 1 N N N -15.262 -22.789 55.963 3.429 2.127 0.778 H16 0RD 50 0RD H17 H17 H 0 1 N N N -15.149 -22.471 59.613 5.842 2.140 0.011 H17 0RD 51 0RD H18 H18 H 0 1 N N N -13.743 -20.749 60.729 7.848 0.740 -0.218 H18 0RD 52 0RD H19 H19 H 0 1 N N N -13.834 -21.052 55.765 3.421 -1.372 0.377 H19 0RD 53 0RD H20 H20 H 0 1 N N N -12.400 -19.379 56.888 5.420 -2.781 0.148 H20 0RD 54 0RD H21 H21 H 0 1 N N N -11.667 -17.884 60.929 9.935 -1.978 -0.442 H21 0RD 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 0RD O13 S1 DOUB N N 1 0RD C9 C17 SING N N 2 0RD C9 N2 SING N N 3 0RD O12 S1 DOUB N N 4 0RD S1 N2 SING N N 5 0RD S1 C3 SING N N 6 0RD C17 C5 SING N N 7 0RD N2 C4 SING N N 8 0RD C3 C11 DOUB Y N 9 0RD C3 C18 SING Y N 10 0RD C4 C5 DOUB Y N 11 0RD C4 C7 SING Y N 12 0RD C5 C10 SING Y N 13 0RD C11 C23 SING Y N 14 0RD O32 C18 SING N N 15 0RD O32 C34 SING N N 16 0RD C18 C22 DOUB Y N 17 0RD C7 C8 DOUB Y N 18 0RD C10 C33 SING N N 19 0RD C10 C16 DOUB Y N 20 0RD C23 CL1 SING N N 21 0RD C23 C30 DOUB Y N 22 0RD C22 C30 SING Y N 23 0RD C8 C16 SING Y N 24 0RD C8 C6 SING N N 25 0RD C29 C26 DOUB Y N 26 0RD C29 C24 SING Y N 27 0RD N14 C6 SING N N 28 0RD N14 C24 SING N N 29 0RD C26 C19 SING Y N 30 0RD C6 O20 DOUB N N 31 0RD C24 C28 DOUB Y N 32 0RD C19 C15 SING N N 33 0RD C19 C25 DOUB Y N 34 0RD O21 C15 DOUB N N 35 0RD C28 C25 SING Y N 36 0RD C15 O27 SING N N 37 0RD C11 H1 SING N N 38 0RD C30 H2 SING N N 39 0RD C22 H3 SING N N 40 0RD C34 H4 SING N N 41 0RD C34 H5 SING N N 42 0RD C34 H6 SING N N 43 0RD C9 H7 SING N N 44 0RD C9 H8 SING N N 45 0RD C17 H9 SING N N 46 0RD C17 H10 SING N N 47 0RD C33 H11 SING N N 48 0RD C33 H12 SING N N 49 0RD C33 H13 SING N N 50 0RD C16 H14 SING N N 51 0RD C7 H15 SING N N 52 0RD N14 H16 SING N N 53 0RD C28 H17 SING N N 54 0RD C25 H18 SING N N 55 0RD C29 H19 SING N N 56 0RD C26 H20 SING N N 57 0RD O27 H21 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 0RD SMILES ACDLabs 12.01 "O=C(O)c1ccc(cc1)NC(=O)c2cc(c3c(c2)N(CC3)S(=O)(=O)c4cc(Cl)ccc4OC)C" 0RD InChI InChI 1.03 "InChI=1S/C24H21ClN2O6S/c1-14-11-16(23(28)26-18-6-3-15(4-7-18)24(29)30)12-20-19(14)9-10-27(20)34(31,32)22-13-17(25)5-8-21(22)33-2/h3-8,11-13H,9-10H2,1-2H3,(H,26,28)(H,29,30)" 0RD InChIKey InChI 1.03 AFPOJEVGADOZQT-UHFFFAOYSA-N 0RD SMILES_CANONICAL CACTVS 3.370 "COc1ccc(Cl)cc1[S](=O)(=O)N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(cc4)C(O)=O" 0RD SMILES CACTVS 3.370 "COc1ccc(Cl)cc1[S](=O)(=O)N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(cc4)C(O)=O" 0RD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc2c1CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C(=O)Nc4ccc(cc4)C(=O)O" 0RD SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc2c1CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C(=O)Nc4ccc(cc4)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 0RD "SYSTEMATIC NAME" ACDLabs 12.01 "4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid" 0RD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "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 0RD "Create component" 2012-05-01 RCSB 0RD "Initial release" 2013-04-17 RCSB #