data_4KN # _chem_comp.id 4KN _chem_comp.name "2-(4-fluorophenoxy)-1-(2,3,4-trihydroxyphenyl)ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 F O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-01 _chem_comp.pdbx_modified_date 2015-04-24 _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 278.233 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4KN _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 4YYL _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 4KN CAO C1 C 0 1 Y N N -35.998 3.793 15.710 4.084 1.328 -0.006 CAO 4KN 1 4KN CAQ C2 C 0 1 Y N N -37.224 3.168 15.468 5.361 0.800 0.004 CAQ 4KN 2 4KN CAS C3 C 0 1 Y N N -37.550 1.909 15.974 5.544 -0.572 0.011 CAS 4KN 3 4KN FAT F1 F 0 1 N N N -38.968 1.253 15.715 6.793 -1.087 0.020 FAT 4KN 4 4KN CAR C4 C 0 1 Y N N -36.597 1.238 16.719 4.448 -1.418 0.010 CAR 4KN 5 4KN CAP C5 C 0 1 Y N N -35.369 1.850 16.941 3.170 -0.893 0.001 CAP 4KN 6 4KN CAN C6 C 0 1 Y N N -35.013 3.099 16.406 2.985 0.482 -0.007 CAN 4KN 7 4KN OAM O1 O 0 1 N N N -33.775 3.683 16.653 1.728 0.999 -0.011 OAM 4KN 8 4KN CAL C7 C 0 1 N N N -32.811 2.844 17.373 0.643 0.069 -0.012 CAL 4KN 9 4KN CAJ C8 C 0 1 N N N -32.501 1.695 16.357 -0.663 0.820 -0.016 CAJ 4KN 10 4KN OAK O2 O 0 1 N N N -32.744 1.906 15.164 -0.665 2.034 -0.018 OAK 4KN 11 4KN CAC C9 C 0 1 Y N N -31.816 0.520 16.736 -1.930 0.086 -0.018 CAC 4KN 12 4KN CAB C10 C 0 1 Y N N -31.041 0.389 17.900 -1.932 -1.316 -0.016 CAB 4KN 13 4KN CAA C11 C 0 1 Y N N -30.344 -0.801 18.176 -3.113 -2.000 -0.017 CAA 4KN 14 4KN CAF C12 C 0 1 Y N N -30.413 -1.873 17.251 -4.324 -1.315 -0.020 CAF 4KN 15 4KN OAI O3 O 0 1 N N N -29.771 -3.080 17.379 -5.492 -2.007 -0.021 OAI 4KN 16 4KN CAE C13 C 0 1 Y N N -31.127 -1.728 16.080 -4.344 0.076 -0.022 CAE 4KN 17 4KN OAH O4 O 0 1 N N N -31.168 -2.769 15.210 -5.532 0.741 -0.025 OAH 4KN 18 4KN CAD C14 C 0 1 Y N N -31.782 -0.532 15.807 -3.151 0.784 -0.016 CAD 4KN 19 4KN OAG O5 O 0 1 N N N -32.536 -0.442 14.681 -3.162 2.141 -0.018 OAG 4KN 20 4KN H1 H1 H 0 1 N N N -35.818 4.799 15.362 3.942 2.398 -0.008 H1 4KN 21 4KN H2 H2 H 0 1 N N N -37.954 3.683 14.861 6.217 1.459 0.004 H2 4KN 22 4KN H3 H3 H 0 1 N N N -36.803 0.257 17.121 4.592 -2.488 0.016 H3 4KN 23 4KN H4 H4 H 0 1 N N N -34.648 1.336 17.560 2.315 -1.553 0.000 H4 4KN 24 4KN H5 H5 H 0 1 N N N -33.251 2.443 18.298 0.704 -0.559 -0.901 H5 4KN 25 4KN H6 H6 H 0 1 N N N -31.900 3.411 17.616 0.700 -0.556 0.879 H6 4KN 26 4KN H7 H7 H 0 1 N N N -30.979 1.215 18.594 -0.997 -1.856 -0.014 H7 4KN 27 4KN H8 H8 H 0 1 N N N -29.763 -0.897 19.082 -3.108 -3.080 -0.016 H8 4KN 28 4KN H9 H9 H 0 1 N N N -29.304 -3.105 18.206 -5.832 -2.207 0.862 H9 4KN 29 4KN H10 H10 H 0 1 N N N -30.667 -3.496 15.562 -5.876 0.934 0.858 H10 4KN 30 4KN H11 H11 H 0 1 N N N -32.816 0.457 14.558 -3.171 2.535 0.865 H11 4KN 31 # 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 4KN OAG CAD SING N N 1 4KN OAK CAJ DOUB N N 2 4KN OAH CAE SING N N 3 4KN CAQ CAO DOUB Y N 4 4KN CAQ CAS SING Y N 5 4KN CAO CAN SING Y N 6 4KN FAT CAS SING N N 7 4KN CAD CAE DOUB Y N 8 4KN CAD CAC SING Y N 9 4KN CAS CAR DOUB Y N 10 4KN CAE CAF SING Y N 11 4KN CAJ CAC SING N N 12 4KN CAJ CAL SING N N 13 4KN CAN OAM SING N N 14 4KN CAN CAP DOUB Y N 15 4KN OAM CAL SING N N 16 4KN CAR CAP SING Y N 17 4KN CAC CAB DOUB Y N 18 4KN CAF OAI SING N N 19 4KN CAF CAA DOUB Y N 20 4KN CAB CAA SING Y N 21 4KN CAO H1 SING N N 22 4KN CAQ H2 SING N N 23 4KN CAR H3 SING N N 24 4KN CAP H4 SING N N 25 4KN CAL H5 SING N N 26 4KN CAL H6 SING N N 27 4KN CAB H7 SING N N 28 4KN CAA H8 SING N N 29 4KN OAI H9 SING N N 30 4KN OAH H10 SING N N 31 4KN OAG H11 SING N N 32 # 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 4KN SMILES ACDLabs 12.01 "c1c(ccc(c1)F)OCC(c2ccc(O)c(O)c2O)=O" 4KN InChI InChI 1.03 "InChI=1S/C14H11FO5/c15-8-1-3-9(4-2-8)20-7-12(17)10-5-6-11(16)14(19)13(10)18/h1-6,16,18-19H,7H2" 4KN InChIKey InChI 1.03 USPMIJCAMCULDC-UHFFFAOYSA-N 4KN SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(c(O)c1O)C(=O)COc2ccc(F)cc2" 4KN SMILES CACTVS 3.385 "Oc1ccc(c(O)c1O)C(=O)COc2ccc(F)cc2" 4KN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1OCC(=O)c2ccc(c(c2O)O)O)F" 4KN SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1OCC(=O)c2ccc(c(c2O)O)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 4KN "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-fluorophenoxy)-1-(2,3,4-trihydroxyphenyl)ethanone" 4KN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(4-fluoranylphenoxy)-1-[2,3,4-tris(oxidanyl)phenyl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4KN "Create component" 2015-04-01 PDBJ 4KN "Initial release" 2015-04-29 RCSB #