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 
# 
