data_LFK # _chem_comp.id LFK _chem_comp.name "3-(3-hydroxyphenyl)carbonyloxybenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-13 _chem_comp.pdbx_modified_date 2020-01-10 _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 258.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LFK _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 6SJ4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 LFK O8 O1 O 0 1 N N N -20.848 -34.023 16.195 -0.694 -0.916 1.128 O8 LFK 1 LFK C7 C1 C 0 1 N N N -21.185 -34.756 15.311 -1.019 -0.402 0.077 C7 LFK 2 LFK C2 C2 C 0 1 Y N N -23.526 -33.010 15.180 2.110 0.439 -0.292 C2 LFK 3 LFK C1 C3 C 0 1 Y N N -24.442 -31.967 15.150 3.427 0.082 0.004 C1 LFK 4 LFK C6 C4 C 0 1 Y N N -24.480 -31.159 14.017 3.801 -1.263 -0.016 C6 LFK 5 LFK C5 C5 C 0 1 Y N N -23.623 -31.347 12.966 2.870 -2.233 -0.327 C5 LFK 6 LFK C4 C6 C 0 1 Y N N -22.708 -32.390 12.998 1.567 -1.878 -0.620 C4 LFK 7 LFK O11 O2 O 0 1 N N N -20.260 -38.839 17.969 -5.628 -0.047 1.596 O11 LFK 8 LFK C3 C7 C 0 1 Y N N -22.659 -33.226 14.110 1.184 -0.543 -0.598 C3 LFK 9 LFK "C1'" C8 C 0 1 N N N -25.330 -31.720 16.219 4.420 1.123 0.336 "C1'" LFK 10 LFK "O1'" O3 O 0 1 N N N -26.116 -30.780 15.915 4.093 2.293 0.352 "O1'" LFK 11 LFK "O2'" O4 O 0 1 N N N -25.143 -32.477 17.207 5.690 0.776 0.622 "O2'" LFK 12 LFK O3 O5 O 0 1 N N N -21.713 -34.277 14.098 -0.099 -0.199 -0.887 O3 LFK 13 LFK C21 C9 C 0 1 Y N N -21.075 -36.274 15.464 -2.424 -0.003 -0.147 C21 LFK 14 LFK C31 C10 C 0 1 Y N N -20.706 -36.849 16.689 -3.379 -0.217 0.847 C31 LFK 15 LFK C41 C11 C 0 1 Y N N -20.631 -38.234 16.777 -4.694 0.160 0.630 C41 LFK 16 LFK C51 C12 C 0 1 Y N N -20.920 -39.032 15.668 -5.059 0.747 -0.574 C51 LFK 17 LFK C61 C13 C 0 1 Y N N -21.294 -38.461 14.450 -4.113 0.959 -1.561 C61 LFK 18 LFK C11 C14 C 0 1 Y N N -21.367 -37.086 14.345 -2.799 0.594 -1.353 C11 LFK 19 LFK H1 H1 H 0 1 N N N -23.485 -33.661 16.041 1.815 1.478 -0.279 H1 LFK 20 LFK H2 H2 H 0 1 N N N -25.206 -30.361 13.966 4.819 -1.544 0.213 H2 LFK 21 LFK H3 H3 H 0 1 N N N -23.659 -30.685 12.114 3.162 -3.273 -0.346 H3 LFK 22 LFK H4 H4 H 0 1 N N N -22.039 -32.552 12.166 0.843 -2.641 -0.863 H4 LFK 23 LFK H5 H5 H 0 1 N N N -20.097 -38.172 18.626 -5.726 0.692 2.212 H5 LFK 24 LFK H6 H6 H 0 1 N N N -25.769 -32.267 17.890 6.305 1.492 0.834 H6 LFK 25 LFK H7 H7 H 0 1 N N N -20.485 -36.229 17.545 -3.094 -0.674 1.783 H7 LFK 26 LFK H8 H8 H 0 1 N N N -20.853 -40.107 15.754 -6.085 1.038 -0.741 H8 LFK 27 LFK H9 H9 H 0 1 N N N -21.523 -39.087 13.600 -4.403 1.416 -2.495 H9 LFK 28 LFK H10 H10 H 0 1 N N N -21.648 -36.631 13.407 -2.063 0.761 -2.125 H10 LFK 29 # # 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 LFK C5 C4 DOUB Y N 1 LFK C5 C6 SING Y N 2 LFK C4 C3 SING Y N 3 LFK C6 C1 DOUB Y N 4 LFK O3 C3 SING N N 5 LFK O3 C7 SING N N 6 LFK C3 C2 DOUB Y N 7 LFK C11 C61 DOUB Y N 8 LFK C11 C21 SING Y N 9 LFK C61 C51 SING Y N 10 LFK C1 C2 SING Y N 11 LFK C1 "C1'" SING N N 12 LFK C7 C21 SING N N 13 LFK C7 O8 DOUB N N 14 LFK C21 C31 DOUB Y N 15 LFK C51 C41 DOUB Y N 16 LFK "O1'" "C1'" DOUB N N 17 LFK "C1'" "O2'" SING N N 18 LFK C31 C41 SING Y N 19 LFK C41 O11 SING N N 20 LFK C2 H1 SING N N 21 LFK C6 H2 SING N N 22 LFK C5 H3 SING N N 23 LFK C4 H4 SING N N 24 LFK O11 H5 SING N N 25 LFK "O2'" H6 SING N N 26 LFK C31 H7 SING N N 27 LFK C51 H8 SING N N 28 LFK C61 H9 SING N N 29 LFK C11 H10 SING N N 30 # # 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 LFK InChI InChI 1.03 "InChI=1S/C14H10O5/c15-11-5-1-4-10(7-11)14(18)19-12-6-2-3-9(8-12)13(16)17/h1-8,15H,(H,16,17)" LFK InChIKey InChI 1.03 IZVHEBMVWHVUFW-UHFFFAOYSA-N LFK SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(OC(=O)c2cccc(O)c2)c1" LFK SMILES CACTVS 3.385 "OC(=O)c1cccc(OC(=O)c2cccc(O)c2)c1" LFK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)O)C(=O)Oc2cccc(c2)C(=O)O" LFK SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)O)C(=O)Oc2cccc(c2)C(=O)O" # _pdbx_chem_comp_identifier.comp_id LFK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3-(3-hydroxyphenyl)carbonyloxybenzoic 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 LFK "Create component" 2019-08-13 PDBE LFK "Initial release" 2020-01-15 RCSB ##