data_8F2 # _chem_comp.id 8F2 _chem_comp.name "(R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-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 8F2 _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 5N0D _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 8F2 C12 C1 C 0 1 Y N N -4.520 3.241 13.614 2.718 -1.508 0.536 C12 8F2 1 8F2 C11 C2 C 0 1 Y N N -4.652 2.189 14.516 4.035 -1.120 0.395 C11 8F2 2 8F2 C10 C3 C 0 1 Y N N -5.531 2.328 15.584 4.340 0.172 0.006 C10 8F2 3 8F2 S1 S1 S 0 1 N N N -5.920 0.963 16.668 6.024 0.660 -0.171 S1 8F2 4 8F2 O1 O1 O 0 1 N N N -7.348 0.879 16.652 6.050 2.073 -0.023 O1 8F2 5 8F2 O2 O2 O 0 1 N N N -5.275 1.182 17.927 6.785 -0.221 0.644 O2 8F2 6 8F2 N2 N1 N 0 1 N N N -5.358 -0.390 16.029 6.464 0.346 -1.736 N2 8F2 7 8F2 C15 C4 C 0 1 Y N N -6.251 3.507 15.763 3.329 1.083 -0.245 C15 8F2 8 8F2 C14 C5 C 0 1 Y N N -6.093 4.553 14.864 2.009 0.707 -0.109 C14 8F2 9 8F2 C13 C6 C 0 1 Y N N -5.246 4.417 13.772 1.694 -0.594 0.284 C13 8F2 10 8F2 C16 C7 C 0 1 N N N -5.143 5.481 12.721 0.281 -1.003 0.432 C16 8F2 11 8F2 O3 O3 O 0 1 N N N -6.266 5.813 12.386 -0.061 -2.130 0.130 O3 8F2 12 8F2 N1 N2 N 0 1 N N N -3.991 6.022 12.306 -0.629 -0.127 0.903 N1 8F2 13 8F2 C8 C8 C 0 1 N N N -3.860 6.861 11.106 -0.250 1.248 1.268 C8 8F2 14 8F2 C9 C9 C 0 1 N N N -3.253 6.029 9.989 -0.980 2.202 0.324 C9 8F2 15 8F2 C5 C10 C 0 1 Y N N -1.974 5.371 10.424 -2.439 1.840 0.218 C5 8F2 16 8F2 C4 C11 C 0 1 Y N N -1.021 4.972 9.494 -3.313 2.822 -0.235 C4 8F2 17 8F2 C3 C12 C 0 1 Y N N 0.146 4.316 9.871 -4.663 2.556 -0.366 C3 8F2 18 8F2 O5 O4 O 0 1 N N N 1.125 3.942 8.989 -5.510 3.523 -0.809 O5 8F2 19 8F2 C2 C13 C 0 1 Y N N 0.357 4.045 11.219 -5.151 1.293 -0.043 C2 8F2 20 8F2 O4 O5 O 0 1 N N N 1.566 3.494 11.550 -6.477 1.018 -0.172 O4 8F2 21 8F2 C1 C14 C 0 1 Y N N -0.595 4.430 12.159 -4.279 0.320 0.411 C1 8F2 22 8F2 C6 C15 C 0 1 Y N N -1.749 5.100 11.771 -2.925 0.594 0.546 C6 8F2 23 8F2 C7 C16 C 0 1 N N R -2.696 5.586 12.885 -2.037 -0.504 1.067 C7 8F2 24 8F2 C18 C17 C 0 1 Y N N -2.100 6.778 13.633 -2.309 -1.773 0.301 C18 8F2 25 8F2 C17 C18 C 0 1 Y N N -2.551 7.083 14.931 -2.694 -2.917 0.974 C17 8F2 26 8F2 C22 C19 C 0 1 Y N N -2.062 8.187 15.619 -2.944 -4.081 0.271 C22 8F2 27 8F2 C21 C20 C 0 1 Y N N -1.114 9.008 15.042 -2.808 -4.101 -1.104 C21 8F2 28 8F2 C20 C21 C 0 1 Y N N -0.666 8.731 13.767 -2.423 -2.957 -1.777 C20 8F2 29 8F2 C19 C22 C 0 1 Y N N -1.160 7.627 13.063 -2.179 -1.791 -1.075 C19 8F2 30 8F2 H1 H1 H 0 1 N N N -3.843 3.143 12.778 2.481 -2.518 0.836 H1 8F2 31 8F2 H2 H2 H 0 1 N N N -4.082 1.281 14.388 4.828 -1.826 0.590 H2 8F2 32 8F2 H3 H3 H 0 1 N N N -5.573 -1.158 16.632 7.137 0.893 -2.170 H3 8F2 33 8F2 H4 H4 H 0 1 N N N -5.783 -0.538 15.136 6.048 -0.385 -2.219 H4 8F2 34 8F2 H5 H5 H 0 1 N N N -6.929 3.607 16.598 3.574 2.090 -0.549 H5 8F2 35 8F2 H6 H6 H 0 1 N N N -6.631 5.477 15.015 1.220 1.419 -0.305 H6 8F2 36 8F2 H7 H7 H 0 1 N N N -3.207 7.719 11.324 -0.545 1.451 2.297 H7 8F2 37 8F2 H8 H8 H 0 1 N N N -4.852 7.224 10.799 0.827 1.374 1.161 H8 8F2 38 8F2 H9 H9 H 0 1 N N N -3.044 6.683 9.130 -0.890 3.220 0.703 H9 8F2 39 8F2 H10 H10 H 0 1 N N N -3.972 5.251 9.692 -0.524 2.146 -0.665 H10 8F2 40 8F2 H11 H11 H 0 1 N N N -1.192 5.178 8.448 -2.933 3.801 -0.487 H11 8F2 41 8F2 H12 H12 H 0 1 N N N 1.828 3.511 9.460 -5.622 3.538 -1.770 H12 8F2 42 8F2 H13 H13 H 0 1 N N N 1.603 3.351 12.488 -6.723 0.673 -1.041 H13 8F2 43 8F2 H14 H14 H 0 1 N N N -0.435 4.205 13.203 -4.655 -0.660 0.662 H14 8F2 44 8F2 H15 H15 H 0 1 N N N -2.865 4.763 13.595 -2.249 -0.666 2.124 H15 8F2 45 8F2 H16 H16 H 0 1 N N N -3.289 6.449 15.400 -2.800 -2.902 2.049 H16 8F2 46 8F2 H17 H17 H 0 1 N N N -2.426 8.404 16.612 -3.244 -4.975 0.797 H17 8F2 47 8F2 H18 H18 H 0 1 N N N -0.727 9.859 15.583 -3.003 -5.010 -1.653 H18 8F2 48 8F2 H19 H19 H 0 1 N N N 0.072 9.372 13.308 -2.317 -2.972 -2.852 H19 8F2 49 8F2 H20 H20 H 0 1 N N N -0.805 7.432 12.062 -1.883 -0.896 -1.602 H20 8F2 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 8F2 O5 C3 SING N N 1 8F2 C4 C3 DOUB Y N 2 8F2 C4 C5 SING Y N 3 8F2 C3 C2 SING Y N 4 8F2 C9 C5 SING N N 5 8F2 C9 C8 SING N N 6 8F2 C5 C6 DOUB Y N 7 8F2 C8 N1 SING N N 8 8F2 C2 O4 SING N N 9 8F2 C2 C1 DOUB Y N 10 8F2 C6 C1 SING Y N 11 8F2 C6 C7 SING N N 12 8F2 N1 C16 SING N N 13 8F2 N1 C7 SING N N 14 8F2 O3 C16 DOUB N N 15 8F2 C16 C13 SING N N 16 8F2 C7 C18 SING N N 17 8F2 C19 C18 DOUB Y N 18 8F2 C19 C20 SING Y N 19 8F2 C12 C13 DOUB Y N 20 8F2 C12 C11 SING Y N 21 8F2 C18 C17 SING Y N 22 8F2 C20 C21 DOUB Y N 23 8F2 C13 C14 SING Y N 24 8F2 C11 C10 DOUB Y N 25 8F2 C14 C15 DOUB Y N 26 8F2 C17 C22 DOUB Y N 27 8F2 C21 C22 SING Y N 28 8F2 C10 C15 SING Y N 29 8F2 C10 S1 SING N N 30 8F2 N2 S1 SING N N 31 8F2 O1 S1 DOUB N N 32 8F2 S1 O2 DOUB N N 33 8F2 C12 H1 SING N N 34 8F2 C11 H2 SING N N 35 8F2 N2 H3 SING N N 36 8F2 N2 H4 SING N N 37 8F2 C15 H5 SING N N 38 8F2 C14 H6 SING N N 39 8F2 C8 H7 SING N N 40 8F2 C8 H8 SING N N 41 8F2 C9 H9 SING N N 42 8F2 C9 H10 SING N N 43 8F2 C4 H11 SING N N 44 8F2 O5 H12 SING N N 45 8F2 O4 H13 SING N N 46 8F2 C1 H14 SING N N 47 8F2 C7 H15 SING N N 48 8F2 C17 H16 SING N N 49 8F2 C22 H17 SING N N 50 8F2 C21 H18 SING N N 51 8F2 C20 H19 SING N N 52 8F2 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 8F2 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-/m1/s1" 8F2 InChIKey InChI 1.03 UBKCMPKCMMEDIG-OAQYLSRUSA-N 8F2 SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(O)cc3[C@H]2c4ccccc4" 8F2 SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(O)cc3[CH]2c4ccccc4" 8F2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)[C@@H]2c3cc(c(cc3CCN2C(=O)c4ccc(cc4)S(=O)(=O)N)O)O" 8F2 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 8F2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[(1~{R})-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 8F2 "Create component" 2017-02-02 EBI 8F2 "Initial release" 2017-05-10 RCSB #