data_8F3 # _chem_comp.id 8F3 _chem_comp.name "4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H20 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 2017-02-02 _chem_comp.pdbx_modified_date 2017-05-05 _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 424.470 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8F3 _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 5N0E _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 8F3 C12 C1 C 0 1 Y N N -4.197 2.973 13.812 2.353 0.003 2.161 C12 8F3 1 8F3 C11 C2 C 0 1 Y N N -4.650 1.935 14.619 3.474 0.536 1.559 C11 8F3 2 8F3 C10 C3 C 0 1 Y N N -5.525 2.229 15.659 3.666 0.391 0.196 C10 8F3 3 8F3 S1 S1 S 0 1 N N N -6.042 0.962 16.791 5.099 1.076 -0.566 S1 8F3 4 8F3 O1 O1 O 0 1 N N N -7.471 0.949 16.728 4.774 1.266 -1.936 O1 8F3 5 8F3 O2 O2 O 0 1 N N N -5.440 1.211 18.067 5.540 2.128 0.282 O2 8F3 6 8F3 N2 N1 N 0 1 N N N -5.532 -0.436 16.216 6.280 -0.085 -0.523 N2 8F3 7 8F3 C15 C4 C 0 1 Y N N -6.000 3.518 15.867 2.738 -0.291 -0.571 C15 8F3 8 8F3 C14 C5 C 0 1 Y N N -5.564 4.544 15.038 1.613 -0.830 0.020 C14 8F3 9 8F3 C13 C6 C 0 1 Y N N -4.625 4.275 14.051 1.413 -0.686 1.393 C13 8F3 10 8F3 C16 C7 C 0 1 N N N -4.025 5.381 13.236 0.210 -1.261 2.033 C16 8F3 11 8F3 O3 O3 O 0 1 N N N -4.907 6.136 12.871 0.310 -1.870 3.079 O3 8F3 12 8F3 N1 N2 N 0 1 N N N -2.711 5.506 13.010 -0.998 -1.109 1.454 N1 8F3 13 8F3 C8 C8 C 0 1 N N N -1.643 4.608 13.470 -2.228 -1.577 2.115 C8 8F3 14 8F3 C9 C9 C 0 1 N N N -1.023 3.892 12.278 -3.093 -0.355 2.418 C9 8F3 15 8F3 C5 C10 C 0 1 Y N N -0.799 4.802 11.103 -3.197 0.540 1.211 C5 8F3 16 8F3 C4 C11 C 0 1 Y N N -0.081 4.363 9.996 -4.256 1.440 1.167 C4 8F3 17 8F3 C3 C12 C 0 1 Y N N 0.043 5.133 8.841 -4.407 2.298 0.094 C3 8F3 18 8F3 O5 O4 O 0 1 N N N 0.662 4.687 7.702 -5.447 3.174 0.061 O5 8F3 19 8F3 C2 C13 C 0 1 Y N N -0.568 6.381 8.798 -3.489 2.262 -0.951 C2 8F3 20 8F3 O4 O5 O 0 1 N N N -0.562 7.054 7.603 -3.625 3.105 -2.010 O4 8F3 21 8F3 C1 C14 C 0 1 Y N N -1.271 6.845 9.902 -2.439 1.364 -0.907 C1 8F3 22 8F3 C6 C15 C 0 1 Y N N -1.377 6.069 11.052 -2.295 0.500 0.171 C6 8F3 23 8F3 C7 C16 C 0 1 N N S -2.252 6.648 12.177 -1.141 -0.465 0.144 C7 8F3 24 8F3 C18 C17 C 0 1 Y N N -1.498 7.612 13.097 -1.395 -1.521 -0.901 C18 8F3 25 8F3 C17 C18 C 0 1 Y N N -0.217 8.081 12.740 -1.335 -1.194 -2.243 C17 8F3 26 8F3 C22 C19 C 0 1 Y N N 0.497 8.915 13.595 -1.568 -2.162 -3.201 C22 8F3 27 8F3 C21 C20 C 0 1 Y N N -0.041 9.301 14.807 -1.861 -3.457 -2.819 C21 8F3 28 8F3 C20 C21 C 0 1 Y N N -1.283 8.834 15.185 -1.920 -3.785 -1.477 C20 8F3 29 8F3 C19 C22 C 0 1 Y N N -2.007 7.983 14.338 -1.683 -2.818 -0.518 C19 8F3 30 8F3 H1 H1 H 0 1 N N N -3.514 2.769 13.001 2.206 0.114 3.225 H1 8F3 31 8F3 H2 H2 H 0 1 N N N -4.328 0.919 14.441 4.202 1.069 2.152 H2 8F3 32 8F3 H3 H3 H 0 1 N N N -5.809 -1.172 16.834 6.955 -0.116 -1.218 H3 8F3 33 8F3 H4 H4 H 0 1 N N N -5.932 -0.591 15.313 6.295 -0.735 0.198 H4 8F3 34 8F3 H5 H5 H 0 1 N N N -6.700 3.720 16.664 2.894 -0.401 -1.634 H5 8F3 35 8F3 H6 H6 H 0 1 N N N -5.953 5.544 15.160 0.889 -1.362 -0.580 H6 8F3 36 8F3 H7 H7 H 0 1 N N N -2.064 3.865 14.164 -2.766 -2.256 1.454 H7 8F3 37 8F3 H8 H8 H 0 1 N N N -0.869 5.195 13.986 -1.975 -2.090 3.043 H8 8F3 38 8F3 H9 H9 H 0 1 N N N -1.695 3.078 11.969 -4.091 -0.684 2.707 H9 8F3 39 8F3 H10 H10 H 0 1 N N N -0.055 3.471 12.586 -2.648 0.205 3.241 H10 8F3 40 8F3 H11 H11 H 0 1 N N N 0.396 3.395 10.032 -4.967 1.468 1.979 H11 8F3 41 8F3 H12 H12 H 0 1 N N N 1.037 3.829 7.860 -5.253 4.031 0.465 H12 8F3 42 8F3 H13 H13 H 0 1 N N N -1.007 7.887 7.706 -3.168 3.950 -1.901 H13 8F3 43 8F3 H14 H14 H 0 1 N N N -1.740 7.817 9.868 -1.725 1.334 -1.716 H14 8F3 44 8F3 H15 H15 H 0 1 N N N -3.117 7.165 11.736 -0.224 0.071 -0.099 H15 8F3 45 8F3 H16 H16 H 0 1 N N N 0.214 7.790 11.794 -1.106 -0.182 -2.542 H16 8F3 46 8F3 H17 H17 H 0 1 N N N 1.479 9.263 13.309 -1.522 -1.906 -4.250 H17 8F3 47 8F3 H18 H18 H 0 1 N N N 0.509 9.966 15.457 -2.044 -4.214 -3.568 H18 8F3 48 8F3 H19 H19 H 0 1 N N N -1.700 9.125 16.138 -2.149 -4.797 -1.178 H19 8F3 49 8F3 H20 H20 H 0 1 N N N -2.971 7.611 14.652 -1.726 -3.075 0.530 H20 8F3 50 # 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 8F3 O4 C2 SING N N 1 8F3 O5 C3 SING N N 2 8F3 C2 C3 DOUB Y N 3 8F3 C2 C1 SING Y N 4 8F3 C3 C4 SING Y N 5 8F3 C1 C6 DOUB Y N 6 8F3 C4 C5 DOUB Y N 7 8F3 C6 C5 SING Y N 8 8F3 C6 C7 SING N N 9 8F3 C5 C9 SING N N 10 8F3 C7 N1 SING N N 11 8F3 C7 C18 SING N N 12 8F3 C9 C8 SING N N 13 8F3 C17 C18 DOUB Y N 14 8F3 C17 C22 SING Y N 15 8F3 O3 C16 DOUB N N 16 8F3 N1 C16 SING N N 17 8F3 N1 C8 SING N N 18 8F3 C18 C19 SING Y N 19 8F3 C16 C13 SING N N 20 8F3 C22 C21 DOUB Y N 21 8F3 C12 C13 DOUB Y N 22 8F3 C12 C11 SING Y N 23 8F3 C13 C14 SING Y N 24 8F3 C19 C20 DOUB Y N 25 8F3 C11 C10 DOUB Y N 26 8F3 C21 C20 SING Y N 27 8F3 C14 C15 DOUB Y N 28 8F3 C10 C15 SING Y N 29 8F3 C10 S1 SING N N 30 8F3 N2 S1 SING N N 31 8F3 O1 S1 DOUB N N 32 8F3 S1 O2 DOUB N N 33 8F3 C12 H1 SING N N 34 8F3 C11 H2 SING N N 35 8F3 N2 H3 SING N N 36 8F3 N2 H4 SING N N 37 8F3 C15 H5 SING N N 38 8F3 C14 H6 SING N N 39 8F3 C8 H7 SING N N 40 8F3 C8 H8 SING N N 41 8F3 C9 H9 SING N N 42 8F3 C9 H10 SING N N 43 8F3 C4 H11 SING N N 44 8F3 O5 H12 SING N N 45 8F3 O4 H13 SING N N 46 8F3 C1 H14 SING N N 47 8F3 C7 H15 SING N N 48 8F3 C17 H16 SING N N 49 8F3 C22 H17 SING N N 50 8F3 C21 H18 SING N N 51 8F3 C20 H19 SING N N 52 8F3 C19 H20 SING N N 53 # 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 8F3 InChI InChI 1.03 "InChI=1S/C22H20N2O5S/c23-30(28,29)17-8-6-15(7-9-17)22(27)24-11-10-16-12-19(25)20(26)13-18(16)21(24)14-4-2-1-3-5-14/h1-9,12-13,21,25-26H,10-11H2,(H2,23,28,29)/t21-/m0/s1" 8F3 InChIKey InChI 1.03 UBKCMPKCMMEDIG-NRFANRHFSA-N 8F3 SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(O)cc3[C@@H]2c4ccccc4" 8F3 SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(O)cc3[CH]2c4ccccc4" 8F3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)[C@H]2c3cc(c(cc3CCN2C(=O)c4ccc(cc4)S(=O)(=O)N)O)O" 8F3 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2c3cc(c(cc3CCN2C(=O)c4ccc(cc4)S(=O)(=O)N)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 8F3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8F3 "Create component" 2017-02-02 EBI 8F3 "Initial release" 2017-05-10 RCSB #