data_20D # _chem_comp.id 20D _chem_comp.name "2-(4-fluorophenyl)-4H-chromen-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H9 F O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4'-fluoroflavone" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-19 _chem_comp.pdbx_modified_date 2021-03-01 _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 240.229 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 20D _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 4HLH _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 20D CAJ CAJ C 0 1 N N N -38.073 -10.937 12.894 -0.401 1.475 0.004 CAJ 20D 1 20D CAG CAG C 0 1 N N N -38.085 -11.250 14.241 -1.804 1.648 0.004 CAG 20D 2 20D OAK OAK O 0 1 N N N -37.329 -10.649 14.994 -2.306 2.760 0.005 OAK 20D 3 20D CAF CAF C 0 1 Y N N -38.921 -12.269 14.682 -2.638 0.429 0.002 CAF 20D 4 20D CAA CAA C 0 1 Y N N -39.047 -12.527 16.043 -4.029 0.503 0.001 CAA 20D 5 20D CAB CAB C 0 1 Y N N -39.886 -13.569 16.460 -4.772 -0.659 -0.001 CAB 20D 6 20D CAC CAC C 0 1 Y N N -40.586 -14.335 15.518 -4.140 -1.893 -0.003 CAC 20D 7 20D CAD CAD C 0 1 Y N N -40.467 -14.050 14.163 -2.763 -1.979 -0.002 CAD 20D 8 20D CAE CAE C 0 1 Y N N -39.630 -13.040 13.754 -1.997 -0.820 0.000 CAE 20D 9 20D OAH OAH O 0 1 N N N -39.552 -12.743 12.425 -0.649 -0.882 0.001 OAH 20D 10 20D CAI CAI C 0 1 N N N -38.863 -11.641 12.016 0.120 0.218 -0.004 CAI 20D 11 20D CAL CAL C 0 1 Y N N -38.878 -11.388 10.624 1.587 0.057 -0.003 CAL 20D 12 20D CAM CAM C 0 1 Y N N -38.270 -10.269 10.042 2.153 -1.220 0.003 CAM 20D 13 20D CAN CAN C 0 1 Y N N -38.318 -10.071 8.656 3.524 -1.363 0.004 CAN 20D 14 20D CAO CAO C 0 1 Y N N -38.972 -10.994 7.852 4.341 -0.243 -0.001 CAO 20D 15 20D FAR FAR F 0 1 N N N -39.033 -10.835 6.503 5.684 -0.390 0.006 FAR 20D 16 20D CAP CAP C 0 1 Y N N -39.592 -12.094 8.413 3.785 1.027 -0.006 CAP 20D 17 20D CAQ CAQ C 0 1 Y N N -39.550 -12.291 9.794 2.415 1.183 -0.013 CAQ 20D 18 20D H1 H1 H 0 1 N N N -37.442 -10.139 12.531 0.253 2.334 0.005 H1 20D 19 20D H2 H2 H 0 1 N N N -38.507 -11.934 16.766 -4.523 1.463 0.003 H2 20D 20 20D H3 H3 H 0 1 N N N -39.994 -13.783 17.513 -5.850 -0.607 -0.001 H3 20D 21 20D H4 H4 H 0 1 N N N -41.218 -15.147 15.845 -4.731 -2.796 -0.004 H4 20D 22 20D H5 H5 H 0 1 N N N -41.029 -14.618 13.436 -2.282 -2.945 -0.003 H5 20D 23 20D H6 H6 H 0 1 N N N -37.759 -9.552 10.667 1.518 -2.093 0.007 H6 20D 24 20D H7 H7 H 0 1 N N N -37.848 -9.204 8.215 3.963 -2.350 0.008 H7 20D 25 20D H8 H8 H 0 1 N N N -40.109 -12.802 7.782 4.426 1.896 -0.009 H8 20D 26 20D H9 H9 H 0 1 N N N -40.042 -13.150 10.226 1.983 2.172 -0.018 H9 20D 27 # # 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 20D FAR CAO SING N N 1 20D CAO CAP DOUB Y N 2 20D CAO CAN SING Y N 3 20D CAP CAQ SING Y N 4 20D CAN CAM DOUB Y N 5 20D CAQ CAL DOUB Y N 6 20D CAM CAL SING Y N 7 20D CAL CAI SING N N 8 20D CAI OAH SING N N 9 20D CAI CAJ DOUB N N 10 20D OAH CAE SING N N 11 20D CAJ CAG SING N N 12 20D CAE CAD DOUB Y N 13 20D CAE CAF SING Y N 14 20D CAD CAC SING Y N 15 20D CAG CAF SING N N 16 20D CAG OAK DOUB N N 17 20D CAF CAA DOUB Y N 18 20D CAC CAB DOUB Y N 19 20D CAA CAB SING Y N 20 20D CAJ H1 SING N N 21 20D CAA H2 SING N N 22 20D CAB H3 SING N N 23 20D CAC H4 SING N N 24 20D CAD H5 SING N N 25 20D CAM H6 SING N N 26 20D CAN H7 SING N N 27 20D CAP H8 SING N N 28 20D CAQ H9 SING N N 29 # # 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 20D SMILES ACDLabs 12.01 "Fc3ccc(C=2Oc1ccccc1C(=O)C=2)cc3" 20D InChI InChI 1.03 "InChI=1S/C15H9FO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9H" 20D InChIKey InChI 1.03 ZHXIMGYEMBZGOI-UHFFFAOYSA-N 20D SMILES_CANONICAL CACTVS 3.370 "Fc1ccc(cc1)C2=CC(=O)c3ccccc3O2" 20D SMILES CACTVS 3.370 "Fc1ccc(cc1)C2=CC(=O)c3ccccc3O2" 20D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)F" 20D SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)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 20D "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-fluorophenyl)-4H-chromen-4-one" 20D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(4-fluorophenyl)chromen-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 20D "Create component" 2012-10-19 RCSB 20D "Modify synonyms" 2012-10-24 RCSB 20D "Initial release" 2012-10-26 RCSB 20D "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 20D _pdbx_chem_comp_synonyms.name "4'-fluoroflavone" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##