data_68O # _chem_comp.id 68O _chem_comp.name "5-ethyl-4-fluoro-2-(2-fluorophenoxy)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 F2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-17 _chem_comp.pdbx_modified_date 2017-02-17 _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 250.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 68O _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 5I7F _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 68O FAD F1 F 0 1 N N N -77.420 31.725 294.504 -1.817 -0.215 -2.115 FAD 68O 1 68O CAO C1 C 0 1 Y N N -78.081 30.571 294.468 -2.474 0.084 -0.973 CAO 68O 2 68O CAG C2 C 0 1 Y N N -78.028 29.768 293.336 -3.535 0.971 -0.995 CAG 68O 3 68O CAE C3 C 0 1 Y N N -78.717 28.567 293.307 -4.206 1.278 0.174 CAE 68O 4 68O CAF C4 C 0 1 Y N N -79.460 28.170 294.410 -3.819 0.698 1.368 CAF 68O 5 68O CAH C5 C 0 1 Y N N -79.516 28.968 295.545 -2.760 -0.189 1.397 CAH 68O 6 68O CAR C6 C 0 1 Y N N -78.821 30.174 295.568 -2.088 -0.503 0.226 CAR 68O 7 68O OAL O1 O 0 1 N N N -78.784 31.048 296.611 -1.050 -1.380 0.251 OAL 68O 8 68O CAQ C7 C 0 1 Y N N -79.375 30.660 297.776 0.213 -0.875 0.266 CAQ 68O 9 68O CAJ C8 C 0 1 Y N N -80.712 30.930 298.008 0.412 0.492 0.372 CAJ 68O 10 68O CAN C9 C 0 1 Y N N -81.294 30.532 299.202 1.698 1.005 0.387 CAN 68O 11 68O FAC F2 F 0 1 N N N -82.563 30.786 299.402 1.891 2.338 0.490 FAC 68O 12 68O CAP C10 C 0 1 Y N N -80.544 29.872 300.169 2.785 0.154 0.296 CAP 68O 13 68O CAK C11 C 0 1 N N N -81.130 29.482 301.368 4.184 0.715 0.313 CAK 68O 14 68O CAA C12 C 0 1 N N N -81.709 28.078 301.237 4.535 1.251 -1.076 CAA 68O 15 68O CAI C13 C 0 1 Y N N -79.199 29.608 299.940 2.591 -1.212 0.191 CAI 68O 16 68O CAM C14 C 0 1 Y N N -78.614 30.004 298.747 1.307 -1.730 0.180 CAM 68O 17 68O OAB O2 O 0 1 N N N -77.294 29.749 298.511 1.116 -3.074 0.082 OAB 68O 18 68O HAG H1 H 0 1 N N N -77.450 30.080 292.479 -3.839 1.425 -1.927 HAG 68O 19 68O HAE H2 H 0 1 N N N -78.676 27.941 292.428 -5.034 1.971 0.154 HAE 68O 20 68O HAF H3 H 0 1 N N N -79.998 27.234 294.385 -4.345 0.940 2.280 HAF 68O 21 68O HAH H4 H 0 1 N N N -80.094 28.656 296.402 -2.459 -0.640 2.331 HAH 68O 22 68O HAJ H5 H 0 1 N N N -81.299 31.448 297.264 -0.436 1.158 0.443 HAJ 68O 23 68O HAL H6 H 0 1 N N N -80.370 29.489 302.163 4.241 1.526 1.040 HAL 68O 24 68O HAK H7 H 0 1 N N N -81.936 30.185 301.625 4.887 -0.070 0.588 HAK 68O 25 68O HAC H8 H 0 1 N N N -82.170 27.780 302.191 4.478 0.441 -1.803 HAC 68O 26 68O HAB H9 H 0 1 N N N -82.471 28.068 300.443 3.831 2.037 -1.351 HAB 68O 27 68O HAA H10 H 0 1 N N N -80.905 27.372 300.982 5.546 1.658 -1.064 HAA 68O 28 68O HAI H11 H 0 1 N N N -78.612 29.096 300.688 3.442 -1.874 0.120 HAI 68O 29 68O HAM H12 H 0 1 N N N -76.919 29.301 299.260 1.044 -3.395 -0.827 HAM 68O 30 # 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 68O CAE CAG DOUB Y N 1 68O CAE CAF SING Y N 2 68O CAG CAO SING Y N 3 68O CAF CAH DOUB Y N 4 68O CAO FAD SING N N 5 68O CAO CAR DOUB Y N 6 68O CAH CAR SING Y N 7 68O CAR OAL SING N N 8 68O OAL CAQ SING N N 9 68O CAQ CAJ DOUB Y N 10 68O CAQ CAM SING Y N 11 68O CAJ CAN SING Y N 12 68O OAB CAM SING N N 13 68O CAM CAI DOUB Y N 14 68O CAN FAC SING N N 15 68O CAN CAP DOUB Y N 16 68O CAI CAP SING Y N 17 68O CAP CAK SING N N 18 68O CAA CAK SING N N 19 68O CAG HAG SING N N 20 68O CAE HAE SING N N 21 68O CAF HAF SING N N 22 68O CAH HAH SING N N 23 68O CAJ HAJ SING N N 24 68O CAK HAL SING N N 25 68O CAK HAK SING N N 26 68O CAA HAC SING N N 27 68O CAA HAB SING N N 28 68O CAA HAA SING N N 29 68O CAI HAI SING N N 30 68O OAB HAM SING N N 31 # 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 68O SMILES ACDLabs 12.01 "Fc1c(cccc1)Oc2cc(F)c(CC)cc2O" 68O InChI InChI 1.03 "InChI=1S/C14H12F2O2/c1-2-9-7-12(17)14(8-11(9)16)18-13-6-4-3-5-10(13)15/h3-8,17H,2H2,1H3" 68O InChIKey InChI 1.03 MUHZCNPYLSMOCX-UHFFFAOYSA-N 68O SMILES_CANONICAL CACTVS 3.385 "CCc1cc(O)c(Oc2ccccc2F)cc1F" 68O SMILES CACTVS 3.385 "CCc1cc(O)c(Oc2ccccc2F)cc1F" 68O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCc1cc(c(cc1F)Oc2ccccc2F)O" 68O SMILES "OpenEye OEToolkits" 2.0.4 "CCc1cc(c(cc1F)Oc2ccccc2F)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 68O "SYSTEMATIC NAME" ACDLabs 12.01 "5-ethyl-4-fluoro-2-(2-fluorophenoxy)phenol" 68O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-ethyl-4-fluoranyl-2-(2-fluoranylphenoxy)phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 68O "Create component" 2016-02-17 EBI 68O "Initial release" 2017-02-22 RCSB #