data_87P # _chem_comp.id 87P _chem_comp.name "N-[3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-11 _chem_comp.pdbx_modified_date 2017-06-09 _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 410.486 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 87P _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 5UER _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 87P C4 C1 C 0 1 Y N N 12.630 14.472 19.223 2.515 0.929 -0.630 C4 87P 1 87P C5 C2 C 0 1 Y N N 16.235 12.860 21.065 -0.906 3.730 -0.774 C5 87P 2 87P C6 C3 C 0 1 Y N N 17.417 14.692 22.083 -0.631 3.737 1.613 C6 87P 3 87P C7 C4 C 0 1 Y N N 13.710 14.818 20.004 1.397 1.642 -0.243 C7 87P 4 87P C8 C5 C 0 1 Y N N 14.105 13.994 17.385 1.283 -1.129 -0.455 C8 87P 5 87P C10 C6 C 0 1 Y N N 18.450 14.010 16.418 -3.225 -1.898 0.236 C10 87P 6 87P C13 C7 C 0 1 Y N N 16.560 14.206 21.113 -0.806 3.040 0.426 C13 87P 7 87P C15 C8 C 0 1 Y N N 16.525 14.361 17.569 -1.106 -1.126 0.250 C15 87P 8 87P C17 C9 C 0 1 N N N 19.376 13.355 15.524 -4.605 -2.005 -0.255 C17 87P 9 87P C20 C10 C 0 1 N N N 17.802 11.350 15.663 -3.865 -0.795 -2.295 C20 87P 10 87P C21 C11 C 0 1 N N N 19.651 16.200 17.203 -3.150 -3.480 2.245 C21 87P 11 87P C22 C12 C 0 1 N N N 12.225 12.232 15.067 4.152 -2.364 1.280 C22 87P 12 87P C1 C13 C 0 1 Y N N 17.646 12.495 22.962 -0.656 5.802 0.400 C1 87P 13 87P C2 C14 C 0 1 Y N N 16.786 12.009 22.000 -0.831 5.109 -0.784 C2 87P 14 87P C3 C15 C 0 1 Y N N 17.966 13.836 23.012 -0.557 5.117 1.597 C3 87P 15 87P C9 C16 C 0 1 Y N N 15.199 14.352 18.149 0.155 -0.415 -0.052 C9 87P 16 87P C11 C17 C 0 1 Y N N 17.165 13.495 16.707 -2.256 -1.009 -0.434 C11 87P 17 87P C12 C18 C 0 1 Y N N 12.828 14.067 17.915 2.461 -0.456 -0.737 C12 87P 18 87P C14 C19 C 0 1 Y N N 14.976 14.758 19.455 0.215 0.980 0.047 C14 87P 19 87P C16 C20 C 0 1 Y N N 18.572 15.205 17.104 -2.566 -2.485 1.275 C16 87P 20 87P C18 C21 C 0 1 N N N 16.669 12.243 16.123 -2.615 -0.191 -1.644 C18 87P 21 87P C19 C22 C 0 1 N N N 18.854 12.086 14.861 -4.999 -0.950 -1.280 C19 87P 22 87P N23 N1 N 0 1 Y N N 17.406 15.389 17.789 -1.296 -2.020 1.282 N23 87P 23 87P N24 N2 N 0 1 N N N 11.650 13.690 17.190 3.598 -1.171 -1.129 N24 87P 24 87P O25 O1 O 0 1 N N N 20.502 13.774 15.272 -5.371 -2.865 0.126 O25 87P 25 87P O26 O2 O 0 1 N N N 10.159 13.751 15.077 5.152 -0.060 0.379 O26 87P 26 87P O27 O3 O 0 1 N N N 12.465 14.830 14.973 5.808 -2.134 -0.800 O27 87P 27 87P O28 O4 O 0 1 N N N 16.049 15.151 20.229 -0.880 1.683 0.439 O28 87P 28 87P S29 S1 S 0 1 N N N 11.549 13.830 15.488 4.854 -1.376 -0.070 S29 87P 29 87P H1 H1 H 0 1 N N N 11.631 14.517 19.630 3.434 1.450 -0.855 H1 87P 30 87P H2 H2 H 0 1 N N N 15.562 12.484 20.309 -1.038 3.188 -1.699 H2 87P 31 87P H3 H3 H 0 1 N N N 17.656 15.745 22.112 -0.554 3.203 2.548 H3 87P 32 87P H4 H4 H 0 1 N N N 13.570 15.131 21.028 1.444 2.719 -0.167 H4 87P 33 87P H5 H5 H 0 1 N N N 14.247 13.656 16.369 1.241 -2.205 -0.538 H5 87P 34 87P H6 H6 H 0 1 N N N 17.383 10.548 15.037 -4.196 -0.144 -3.104 H6 87P 35 87P H7 H7 H 0 1 N N N 18.282 10.910 16.549 -3.616 -1.774 -2.704 H7 87P 36 87P H8 H8 H 0 1 N N N 19.525 16.958 16.415 -3.004 -4.490 1.862 H8 87P 37 87P H9 H9 H 0 1 N N N 19.612 16.686 18.189 -2.651 -3.382 3.209 H9 87P 38 87P H10 H10 H 0 1 N N N 20.623 15.700 17.079 -4.216 -3.286 2.365 H10 87P 39 87P H11 H11 H 0 1 N N N 11.558 11.441 15.441 3.276 -1.857 1.684 H11 87P 40 87P H12 H12 H 0 1 N N N 12.316 12.149 13.974 3.862 -3.344 0.899 H12 87P 41 87P H13 H13 H 0 1 N N N 13.218 12.122 15.527 4.897 -2.486 2.066 H13 87P 42 87P H14 H14 H 0 1 N N N 18.075 11.817 23.686 -0.598 6.880 0.389 H14 87P 43 87P H15 H15 H 0 1 N N N 16.543 10.957 21.979 -0.908 5.646 -1.718 H15 87P 44 87P H16 H16 H 0 1 N N N 18.638 14.210 23.770 -0.421 5.661 2.520 H16 87P 45 87P H17 H17 H 0 1 N N N 16.030 12.481 15.260 -1.789 -0.207 -2.355 H17 87P 46 87P H18 H18 H 0 1 N N N 16.078 11.707 16.880 -2.821 0.836 -1.343 H18 87P 47 87P H19 H19 H 0 1 N N N 18.417 12.360 13.889 -5.908 -1.261 -1.793 H19 87P 48 87P H20 H20 H 0 1 N N N 19.704 11.406 14.702 -5.170 0.002 -0.776 H20 87P 49 87P H21 H21 H 0 1 N N N 17.218 16.175 18.378 -0.615 -2.280 1.923 H21 87P 50 87P H22 H22 H 0 1 N N N 10.904 14.243 17.561 3.650 -1.548 -2.022 H22 87P 51 # 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 87P C19 C17 SING N N 1 87P C19 C20 SING N N 2 87P O27 S29 DOUB N N 3 87P C22 S29 SING N N 4 87P O26 S29 DOUB N N 5 87P O25 C17 DOUB N N 6 87P S29 N24 SING N N 7 87P C17 C10 SING N N 8 87P C20 C18 SING N N 9 87P C18 C11 SING N N 10 87P C10 C11 SING Y N 11 87P C10 C16 DOUB Y N 12 87P C11 C15 DOUB Y N 13 87P C16 C21 SING N N 14 87P C16 N23 SING Y N 15 87P N24 C12 SING N N 16 87P C8 C12 DOUB Y N 17 87P C8 C9 SING Y N 18 87P C15 N23 SING Y N 19 87P C15 C9 SING N N 20 87P C12 C4 SING Y N 21 87P C9 C14 DOUB Y N 22 87P C4 C7 DOUB Y N 23 87P C14 C7 SING Y N 24 87P C14 O28 SING N N 25 87P O28 C13 SING N N 26 87P C5 C13 DOUB Y N 27 87P C5 C2 SING Y N 28 87P C13 C6 SING Y N 29 87P C2 C1 DOUB Y N 30 87P C6 C3 DOUB Y N 31 87P C1 C3 SING Y N 32 87P C4 H1 SING N N 33 87P C5 H2 SING N N 34 87P C6 H3 SING N N 35 87P C7 H4 SING N N 36 87P C8 H5 SING N N 37 87P C20 H6 SING N N 38 87P C20 H7 SING N N 39 87P C21 H8 SING N N 40 87P C21 H9 SING N N 41 87P C21 H10 SING N N 42 87P C22 H11 SING N N 43 87P C22 H12 SING N N 44 87P C22 H13 SING N N 45 87P C1 H14 SING N N 46 87P C2 H15 SING N N 47 87P C3 H16 SING N N 48 87P C18 H17 SING N N 49 87P C18 H18 SING N N 50 87P C19 H19 SING N N 51 87P C19 H20 SING N N 52 87P N23 H21 SING N N 53 87P N24 H22 SING N N 54 # 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 87P SMILES ACDLabs 12.01 "c1cc(c(cc1NS(C)(=O)=O)c2nc(c3c2CCCC3=O)C)Oc4ccccc4" 87P InChI InChI 1.03 "InChI=1S/C22H22N2O4S/c1-14-21-17(9-6-10-19(21)25)22(23-14)18-13-15(24-29(2,26)27)11-12-20(18)28-16-7-4-3-5-8-16/h3-5,7-8,11-13,23-24H,6,9-10H2,1-2H3" 87P InChIKey InChI 1.03 GZFJPALDEYOFHA-UHFFFAOYSA-N 87P SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]c(c2CCCC(=O)c12)c3cc(N[S](C)(=O)=O)ccc3Oc4ccccc4" 87P SMILES CACTVS 3.385 "Cc1[nH]c(c2CCCC(=O)c12)c3cc(N[S](C)(=O)=O)ccc3Oc4ccccc4" 87P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(c([nH]1)c3cc(ccc3Oc4ccccc4)NS(=O)(=O)C)CCCC2=O" 87P SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(c([nH]1)c3cc(ccc3Oc4ccccc4)NS(=O)(=O)C)CCCC2=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 87P "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide" 87P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-(3-methyl-4-oxidanylidene-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxy-phenyl]methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 87P "Create component" 2017-01-11 RCSB 87P "Initial release" 2017-06-14 RCSB #