data_R82
# 
_chem_comp.id                                    R82 
_chem_comp.name                                  "N-(2,4-dimethoxy-5-{[(2R)-2-methyl-2,3-dihydro-1H-indol-1-yl]sulfonyl}phenyl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H22 N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-11-30 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        390.453 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R82 
_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        4AA7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
R82 C1   C1   C 0 1 N N N 45.237 -7.414  -15.711 3.483  3.758  0.910  C1   R82 1  
R82 O2   O2   O 0 1 N N N 45.905 -8.660  -15.382 3.743  2.354  0.848  O2   R82 2  
R82 C3   C3   C 0 1 Y N N 46.203 -9.497  -16.457 2.729  1.557  0.417  C3   R82 3  
R82 C4   C4   C 0 1 Y N N 46.077 -9.035  -17.776 1.511  2.115  0.063  C4   R82 4  
R82 C5   C5   C 0 1 Y N N 46.435 -9.852  -18.860 0.478  1.300  -0.376 C5   R82 5  
R82 O6   O6   O 0 1 N N N 46.291 -9.377  -20.182 -0.717 1.847  -0.724 O6   R82 6  
R82 C7   C7   C 0 1 N N N 45.949 -7.981  -20.408 -0.876 3.250  -0.507 C7   R82 7  
R82 C8   C8   C 0 1 Y N N 46.883 -11.181 -18.582 0.663  -0.072 -0.461 C8   R82 8  
R82 C9   C9   C 0 1 Y N N 47.024 -11.662 -17.229 1.877  -0.631 -0.108 C9   R82 9  
R82 C10  C10  C 0 1 Y N N 46.650 -10.838 -16.170 2.914  0.180  0.326  C10  R82 10 
R82 N11  N11  N 0 1 N N N 46.792 -11.266 -14.793 4.148  -0.387 0.679  N11  R82 11 
R82 C12  C12  C 0 1 N N N 46.779 -12.550 -14.367 4.603  -1.473 0.023  C12  R82 12 
R82 O13  O13  O 0 1 N N N 46.603 -13.488 -15.130 3.908  -2.013 -0.812 O13  R82 13 
R82 C14  C14  C 0 1 N N N 47.021 -12.792 -12.904 5.976  -2.016 0.325  C14  R82 14 
R82 S15  S15  S 0 1 N N N 47.443 -12.291 -19.880 -0.651 -1.104 -1.020 S15  R82 15 
R82 O16  O16  O 0 1 N N N 46.398 -12.494 -20.851 -1.164 -0.498 -2.199 O16  R82 16 
R82 O17  O17  O 0 1 N N N 48.129 -13.300 -19.150 -0.159 -2.437 -0.983 O17  R82 17 
R82 N18  N18  N 0 1 N N N 48.654 -11.366 -20.532 -1.856 -1.019 0.112  N18  R82 18 
R82 C19  C19  C 0 1 N N R 48.647 -10.868 -21.939 -1.912 -1.816 1.340  C19  R82 19 
R82 C20  C20  C 0 1 N N N 49.405 -11.730 -22.955 -1.970 -3.307 1.003  C20  R82 20 
R82 C21  C21  C 0 1 N N N 49.190 -9.422  -21.751 -3.206 -1.378 2.046  C21  R82 21 
R82 C22  C22  C 0 1 Y N N 49.942 -9.466  -20.406 -3.802 -0.331 1.132  C22  R82 22 
R82 C23  C23  C 0 1 Y N N 50.830 -8.569  -19.797 -4.959 0.415  1.242  C23  R82 23 
R82 C24  C24  C 0 1 Y N N 51.389 -8.877  -18.544 -5.294 1.325  0.257  C24  R82 24 
R82 C25  C25  C 0 1 Y N N 51.079 -10.088 -17.921 -4.469 1.486  -0.841 C25  R82 25 
R82 C26  C26  C 0 1 Y N N 50.233 -10.979 -18.510 -3.314 0.743  -0.956 C26  R82 26 
R82 C27  C27  C 0 1 Y N N 49.628 -10.693 -19.768 -2.964 -0.173 0.038  C27  R82 27 
R82 H11C H11C H 0 0 N N N 45.054 -6.841  -14.790 3.225  4.124  -0.084 H11C R82 28 
R82 H12C H12C H 0 0 N N N 45.872 -6.825  -16.389 2.654  3.944  1.593  H12C R82 29 
R82 H13C H13C H 0 0 N N N 44.278 -7.631  -16.204 4.373  4.277  1.268  H13C R82 30 
R82 H4   H4   H 0 1 N N N 45.700 -8.040  -17.959 1.366  3.183  0.129  H4   R82 31 
R82 H71C H71C H 0 0 N N N 45.879 -7.790  -21.489 -0.750 3.471  0.553  H71C R82 32 
R82 H72C H72C H 0 0 N N N 44.982 -7.759  -19.933 -0.126 3.794  -1.083 H72C R82 33 
R82 H73C H73C H 0 0 N N N 46.728 -7.338  -19.972 -1.872 3.557  -0.827 H73C R82 34 
R82 H9   H9   H 0 1 N N N 47.415 -12.651 -17.039 2.018  -1.700 -0.175 H9   R82 35 
R82 H11  H11  H 0 1 N N N 46.909 -10.554 -14.101 4.674  0.002  1.395  H11  R82 36 
R82 H141 H141 H 0 0 N N N 47.005 -13.873 -12.703 6.447  -1.405 1.095  H141 R82 37 
R82 H142 H142 H 0 0 N N N 48.002 -12.381 -12.622 5.891  -3.043 0.679  H142 R82 38 
R82 H143 H143 H 0 0 N N N 46.233 -12.298 -12.316 6.584  -1.992 -0.579 H143 R82 39 
R82 H19  H19  H 0 1 N N N 47.602 -10.790 -22.274 -1.047 -1.604 1.968  H19  R82 40 
R82 H201 H201 H 0 0 N N N 49.334 -11.271 -23.952 -1.037 -3.609 0.528  H201 R82 41 
R82 H202 H202 H 0 0 N N N 50.462 -11.801 -22.659 -2.114 -3.881 1.919  H202 R82 42 
R82 H203 H203 H 0 0 N N N 48.964 -12.737 -22.983 -2.801 -3.494 0.323  H203 R82 43 
R82 H211 H211 H 0 0 N N N 49.873 -9.153  -22.570 -3.886 -2.223 2.152  H211 R82 44 
R82 H212 H212 H 0 0 N N N 48.363 -8.698  -21.711 -2.979 -0.947 3.022  H212 R82 45 
R82 H23  H23  H 0 1 N N N 51.085 -7.642  -20.289 -5.602 0.288  2.100  H23  R82 46 
R82 H24  H24  H 0 1 N N N 52.057 -8.178  -18.064 -6.200 1.908  0.344  H24  R82 47 
R82 H25  H25  H 0 1 N N N 51.515 -10.321 -16.961 -4.731 2.197  -1.611 H25  R82 48 
R82 H26  H26  H 0 1 N N N 50.018 -11.915 -18.016 -2.674 0.873  -1.816 H26  R82 49 
# 
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 
R82 C1  O2   SING N N 1  
R82 O2  C3   SING N N 2  
R82 C3  C4   SING Y N 3  
R82 C3  C10  DOUB Y N 4  
R82 C4  C5   DOUB Y N 5  
R82 C5  O6   SING N N 6  
R82 C5  C8   SING Y N 7  
R82 O6  C7   SING N N 8  
R82 C8  C9   DOUB Y N 9  
R82 C8  S15  SING N N 10 
R82 C9  C10  SING Y N 11 
R82 C10 N11  SING N N 12 
R82 N11 C12  SING N N 13 
R82 C12 O13  DOUB N N 14 
R82 C12 C14  SING N N 15 
R82 S15 O16  DOUB N N 16 
R82 S15 O17  DOUB N N 17 
R82 S15 N18  SING N N 18 
R82 N18 C19  SING N N 19 
R82 N18 C27  SING N N 20 
R82 C19 C20  SING N N 21 
R82 C19 C21  SING N N 22 
R82 C21 C22  SING N N 23 
R82 C22 C23  DOUB Y N 24 
R82 C22 C27  SING Y N 25 
R82 C23 C24  SING Y N 26 
R82 C24 C25  DOUB Y N 27 
R82 C25 C26  SING Y N 28 
R82 C26 C27  DOUB Y N 29 
R82 C1  H11C SING N N 30 
R82 C1  H12C SING N N 31 
R82 C1  H13C SING N N 32 
R82 C4  H4   SING N N 33 
R82 C7  H71C SING N N 34 
R82 C7  H72C SING N N 35 
R82 C7  H73C SING N N 36 
R82 C9  H9   SING N N 37 
R82 N11 H11  SING N N 38 
R82 C14 H141 SING N N 39 
R82 C14 H142 SING N N 40 
R82 C14 H143 SING N N 41 
R82 C19 H19  SING N N 42 
R82 C20 H201 SING N N 43 
R82 C20 H202 SING N N 44 
R82 C20 H203 SING N N 45 
R82 C21 H211 SING N N 46 
R82 C21 H212 SING N N 47 
R82 C23 H23  SING N N 48 
R82 C24 H24  SING N N 49 
R82 C25 H25  SING N N 50 
R82 C26 H26  SING N N 51 
# 
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 
R82 SMILES           ACDLabs              12.01 "O=C(Nc1cc(c(OC)cc1OC)S(=O)(=O)N3c2ccccc2CC3C)C"                                                                                                    
R82 InChI            InChI                1.03  "InChI=1S/C19H22N2O5S/c1-12-9-14-7-5-6-8-16(14)21(12)27(23,24)19-10-15(20-13(2)22)17(25-3)11-18(19)26-4/h5-8,10-12H,9H2,1-4H3,(H,20,22)/t12-/m1/s1" 
R82 InChIKey         InChI                1.03  WCESRWVTCVMYMU-GFCCVEGCSA-N                                                                                                                         
R82 SMILES_CANONICAL CACTVS               3.385 "COc1cc(OC)c(cc1NC(C)=O)[S](=O)(=O)N2[C@H](C)Cc3ccccc23"                                                                                            
R82 SMILES           CACTVS               3.385 "COc1cc(OC)c(cc1NC(C)=O)[S](=O)(=O)N2[CH](C)Cc3ccccc23"                                                                                             
R82 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H]1Cc2ccccc2N1S(=O)(=O)c3cc(c(cc3OC)OC)NC(=O)C"                                                                                               
R82 SMILES           "OpenEye OEToolkits" 1.9.2 "CC1Cc2ccccc2N1S(=O)(=O)c3cc(c(cc3OC)OC)NC(=O)C"                                                                                                    
# 
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 
R82 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2,4-dimethoxy-5-{[(2R)-2-methyl-2,3-dihydro-1H-indol-1-yl]sulfonyl}phenyl)acetamide" 
R82 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[2,4-dimethoxy-5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]ethanamide"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
R82 "Create component"  2011-11-30 EBI  
R82 "Modify descriptor" 2014-09-05 RCSB 
# 
