data_73H # _chem_comp.id 73H _chem_comp.name "5-fluoranyl-1-(2-phenylethyl)indole-2,3-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 F N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-19 _chem_comp.pdbx_modified_date 2018-08-24 _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 269.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 73H _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 5GQ8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 73H O11 O1 O 0 1 N N N 38.417 -13.897 -10.203 0.179 -2.997 0.232 O11 73H 1 73H C8 C1 C 0 1 N N N 37.755 -13.639 -11.195 0.846 -1.985 0.190 C8 73H 2 73H C9 C2 C 0 1 N N N 37.219 -12.376 -11.513 2.320 -1.906 -0.081 C9 73H 3 73H O12 O2 O 0 1 N N N 38.084 -11.294 -11.339 3.082 -2.824 -0.301 O12 73H 4 73H C1 C3 C 0 1 Y N N 36.641 -12.561 -12.791 2.637 -0.467 -0.022 C1 73H 5 73H C2 C4 C 0 1 Y N N 36.082 -11.711 -13.683 3.820 0.254 -0.185 C2 73H 6 73H C3 C5 C 0 1 Y N N 35.522 -12.259 -14.851 3.803 1.632 -0.069 C3 73H 7 73H F10 F1 F 0 1 N N N 35.020 -11.624 -15.662 4.945 2.336 -0.227 F10 73H 8 73H C4 C6 C 0 1 Y N N 35.542 -13.594 -15.055 2.615 2.290 0.208 C4 73H 9 73H C5 C7 C 0 1 Y N N 36.127 -14.421 -14.104 1.439 1.583 0.372 C5 73H 10 73H C6 C8 C 0 1 Y N N 36.639 -13.912 -12.998 1.433 0.199 0.260 C6 73H 11 73H N7 N1 N 0 1 N N N 37.272 -14.558 -12.022 0.400 -0.730 0.371 N7 73H 12 73H C13 C9 C 0 1 N N N 37.633 -15.961 -11.973 -0.995 -0.383 0.652 C13 73H 13 73H C14 C10 C 0 1 N N N 36.434 -16.753 -11.648 -1.737 -0.148 -0.665 C14 73H 14 73H C15 C11 C 0 1 Y N N 36.763 -18.165 -11.816 -3.173 0.209 -0.376 C15 73H 15 73H C16 C12 C 0 1 Y N N 37.050 -18.992 -10.723 -3.535 1.532 -0.204 C16 73H 16 73H C17 C13 C 0 1 Y N N 37.332 -20.345 -10.934 -4.851 1.859 0.062 C17 73H 17 73H C18 C14 C 0 1 Y N N 37.347 -20.884 -12.220 -5.806 0.864 0.154 C18 73H 18 73H C19 C15 C 0 1 Y N N 37.080 -20.066 -13.338 -5.444 -0.459 -0.018 C19 73H 19 73H C20 C16 C 0 1 Y N N 36.785 -18.722 -13.118 -4.128 -0.786 -0.290 C20 73H 20 73H H3 H3 H 0 1 N N N 36.066 -10.646 -13.504 4.744 -0.261 -0.401 H3 73H 21 73H H4 H4 H 0 1 N N N 35.107 -14.015 -15.949 2.609 3.366 0.297 H4 73H 22 73H H5 H5 H 0 1 N N N 36.163 -15.487 -14.270 0.520 2.109 0.587 H5 73H 23 73H H6 H6 H 0 1 N N N 38.028 -16.275 -12.950 -1.471 -1.200 1.196 H6 73H 24 73H H7 H7 H 0 1 N N N 38.400 -16.118 -11.200 -1.030 0.524 1.256 H7 73H 25 73H H8 H8 H 0 1 N N N 36.132 -16.562 -10.608 -1.262 0.669 -1.209 H8 73H 26 73H H9 H9 H 0 1 N N N 35.611 -16.479 -12.325 -1.703 -1.055 -1.269 H9 73H 27 73H H10 H10 H 0 1 N N N 37.053 -18.587 -9.722 -2.789 2.310 -0.275 H10 73H 28 73H H11 H11 H 0 1 N N N 37.541 -20.983 -10.088 -5.134 2.893 0.197 H11 73H 29 73H H12 H12 H 0 1 N N N 37.564 -21.933 -12.361 -6.834 1.120 0.362 H12 73H 30 73H H13 H13 H 0 1 N N N 37.104 -20.471 -14.339 -6.190 -1.236 0.049 H13 73H 31 73H H14 H14 H 0 1 N N N 36.567 -18.087 -13.964 -3.846 -1.819 -0.425 H14 73H 32 # 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 73H F10 C3 SING N N 1 73H C4 C3 DOUB Y N 2 73H C4 C5 SING Y N 3 73H C3 C2 SING Y N 4 73H C5 C6 DOUB Y N 5 73H C2 C1 DOUB Y N 6 73H C19 C20 DOUB Y N 7 73H C19 C18 SING Y N 8 73H C20 C15 SING Y N 9 73H C6 C1 SING Y N 10 73H C6 N7 SING N N 11 73H C1 C9 SING N N 12 73H C18 C17 DOUB Y N 13 73H N7 C13 SING N N 14 73H N7 C8 SING N N 15 73H C13 C14 SING N N 16 73H C15 C14 SING N N 17 73H C15 C16 DOUB Y N 18 73H C9 O12 DOUB N N 19 73H C9 C8 SING N N 20 73H C8 O11 DOUB N N 21 73H C17 C16 SING Y N 22 73H C2 H3 SING N N 23 73H C4 H4 SING N N 24 73H C5 H5 SING N N 25 73H C13 H6 SING N N 26 73H C13 H7 SING N N 27 73H C14 H8 SING N N 28 73H C14 H9 SING N N 29 73H C16 H10 SING N N 30 73H C17 H11 SING N N 31 73H C18 H12 SING N N 32 73H C19 H13 SING N N 33 73H C20 H14 SING N N 34 # 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 73H InChI InChI 1.03 "InChI=1S/C16H12FNO2/c17-12-6-7-14-13(10-12)15(19)16(20)18(14)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2" 73H InChIKey InChI 1.03 FMQVEHDXVCRVTP-UHFFFAOYSA-N 73H SMILES_CANONICAL CACTVS 3.385 "Fc1ccc2N(CCc3ccccc3)C(=O)C(=O)c2c1" 73H SMILES CACTVS 3.385 "Fc1ccc2N(CCc3ccccc3)C(=O)C(=O)c2c1" 73H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)CCN2c3ccc(cc3C(=O)C2=O)F" 73H SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)CCN2c3ccc(cc3C(=O)C2=O)F" # 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 73H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "5-fluoranyl-1-(2-phenylethyl)indole-2,3-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 73H "Create component" 2016-08-19 PDBJ 73H "Initial release" 2018-08-29 RCSB #