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 #