data_DF0 # _chem_comp.id DF0 _chem_comp.name "(2-fluorobiphenyl-4-yl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 F O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Des-methylflurbiprofen _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-29 _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 230.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DF0 _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 4FM5 _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 DF0 O O O 0 1 N N N 22.793 -12.897 -50.980 3.540 0.304 1.409 O DF0 1 DF0 C7 C7 C 0 1 N N N 21.840 -12.477 -51.620 4.168 -0.006 0.424 C7 DF0 2 DF0 O1 O1 O 0 1 N N N 20.754 -12.167 -50.922 5.510 0.013 0.451 O1 DF0 3 DF0 C6 C6 C 0 1 N N N 21.859 -12.284 -53.139 3.445 -0.419 -0.832 C6 DF0 4 DF0 C4 C4 C 0 1 Y N N 21.479 -13.550 -53.881 1.958 -0.362 -0.597 C4 DF0 5 DF0 C5 C5 C 0 1 Y N N 20.152 -13.950 -54.014 1.264 0.806 -0.858 C5 DF0 6 DF0 C C C 0 1 Y N N 19.872 -15.135 -54.700 -0.100 0.864 -0.645 C DF0 7 DF0 F F F 0 1 N N N 18.630 -15.619 -54.890 -0.778 2.004 -0.900 F DF0 8 DF0 C3 C3 C 0 1 Y N N 22.505 -14.307 -54.411 1.291 -1.479 -0.128 C3 DF0 9 DF0 C2 C2 C 0 1 Y N N 22.270 -15.478 -55.101 -0.071 -1.433 0.089 C2 DF0 10 DF0 C1 C1 C 0 1 Y N N 20.977 -15.932 -55.256 -0.776 -0.259 -0.166 C1 DF0 11 DF0 C8 C8 C 0 1 Y N N 20.658 -17.195 -55.976 -2.241 -0.205 0.066 C8 DF0 12 DF0 C13 C13 C 0 1 Y N N 19.791 -18.114 -55.385 -2.793 0.837 0.809 C13 DF0 13 DF0 C12 C12 C 0 1 Y N N 19.477 -19.292 -56.051 -4.156 0.882 1.021 C12 DF0 14 DF0 C11 C11 C 0 1 Y N N 20.033 -19.556 -57.291 -4.973 -0.103 0.498 C11 DF0 15 DF0 C10 C10 C 0 1 Y N N 20.901 -18.632 -57.877 -4.431 -1.139 -0.240 C10 DF0 16 DF0 C9 C9 C 0 1 Y N N 21.216 -17.447 -57.225 -3.070 -1.191 -0.464 C9 DF0 17 DF0 H1 H1 H 0 1 N N N 20.912 -12.333 -50.000 5.929 0.281 1.280 H1 DF0 18 DF0 H2 H2 H 0 1 N N N 22.872 -11.984 -53.445 3.712 0.257 -1.644 H2 DF0 19 DF0 H3 H3 H 0 1 N N N 21.145 -11.490 -53.404 3.732 -1.437 -1.098 H3 DF0 20 DF0 H4 H4 H 0 1 N N N 19.354 -13.355 -53.595 1.790 1.674 -1.228 H4 DF0 21 DF0 H5 H5 H 0 1 N N N 23.523 -13.972 -54.281 1.838 -2.389 0.069 H5 DF0 22 DF0 H6 H6 H 0 1 N N N 23.095 -16.037 -55.518 -0.590 -2.307 0.455 H6 DF0 23 DF0 H7 H7 H 0 1 N N N 19.365 -17.911 -54.413 -2.155 1.606 1.218 H7 DF0 24 DF0 H8 H8 H 0 1 N N N 18.799 -20.002 -55.601 -4.585 1.689 1.597 H8 DF0 25 DF0 H9 H9 H 0 1 N N N 19.796 -20.476 -57.805 -6.039 -0.064 0.668 H9 DF0 26 DF0 H10 H10 H 0 1 N N N 21.331 -18.841 -58.845 -5.074 -1.906 -0.646 H10 DF0 27 DF0 H11 H11 H 0 1 N N N 21.884 -16.732 -57.681 -2.647 -2.001 -1.041 H11 DF0 28 # # 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 DF0 C10 C11 DOUB Y N 1 DF0 C10 C9 SING Y N 2 DF0 C11 C12 SING Y N 3 DF0 C9 C8 DOUB Y N 4 DF0 C12 C13 DOUB Y N 5 DF0 C8 C13 SING Y N 6 DF0 C8 C1 SING N N 7 DF0 C1 C2 DOUB Y N 8 DF0 C1 C SING Y N 9 DF0 C2 C3 SING Y N 10 DF0 F C SING N N 11 DF0 C C5 DOUB Y N 12 DF0 C3 C4 DOUB Y N 13 DF0 C5 C4 SING Y N 14 DF0 C4 C6 SING N N 15 DF0 C6 C7 SING N N 16 DF0 C7 O DOUB N N 17 DF0 C7 O1 SING N N 18 DF0 O1 H1 SING N N 19 DF0 C6 H2 SING N N 20 DF0 C6 H3 SING N N 21 DF0 C5 H4 SING N N 22 DF0 C3 H5 SING N N 23 DF0 C2 H6 SING N N 24 DF0 C13 H7 SING N N 25 DF0 C12 H8 SING N N 26 DF0 C11 H9 SING N N 27 DF0 C10 H10 SING N N 28 DF0 C9 H11 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 DF0 SMILES ACDLabs 12.01 "Fc2cc(ccc2c1ccccc1)CC(=O)O" DF0 InChI InChI 1.03 "InChI=1S/C14H11FO2/c15-13-8-10(9-14(16)17)6-7-12(13)11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17)" DF0 InChIKey InChI 1.03 ZLLZRKQQNGBXRD-UHFFFAOYSA-N DF0 SMILES_CANONICAL CACTVS 3.370 "OC(=O)Cc1ccc(c(F)c1)c2ccccc2" DF0 SMILES CACTVS 3.370 "OC(=O)Cc1ccc(c(F)c1)c2ccccc2" DF0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2ccc(cc2F)CC(=O)O" DF0 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2ccc(cc2F)CC(=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 DF0 "SYSTEMATIC NAME" ACDLabs 12.01 "(2-fluorobiphenyl-4-yl)acetic acid" DF0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(3-fluoranyl-4-phenyl-phenyl)ethanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DF0 "Create component" 2012-06-29 RCSB DF0 "Initial release" 2012-08-24 RCSB DF0 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DF0 _pdbx_chem_comp_synonyms.name Des-methylflurbiprofen _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##