data_LNN # _chem_comp.id LNN _chem_comp.name "(6-hydroxybiphenyl-3-yl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-21 _chem_comp.pdbx_modified_date 2016-03-25 _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 228.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LNN _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 5HN0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 LNN C1 C1 C 0 1 Y N N 18.006 64.009 10.481 0.482 -1.820 -0.036 C1 LNN 1 LNN C2 C2 C 0 1 Y N N 17.899 64.204 11.864 -0.749 -2.444 -0.166 C2 LNN 2 LNN C3 C3 C 0 1 Y N N 17.871 63.099 12.723 -1.874 -1.699 -0.463 C3 LNN 3 LNN O1 O1 O 0 1 N N N 19.024 59.692 15.058 -4.788 1.667 0.278 O1 LNN 4 LNN O2 O2 O 0 1 N N N 20.317 60.491 13.464 -3.180 0.634 1.388 O2 LNN 5 LNN C11 C4 C 0 1 Y N N 17.620 62.918 6.165 3.557 1.744 -0.926 C11 LNN 6 LNN C12 C5 C 0 1 Y N N 18.553 61.986 5.700 4.345 1.501 0.184 C12 LNN 7 LNN C13 C6 C 0 1 Y N N 19.315 61.256 6.619 3.913 0.630 1.168 C13 LNN 8 LNN C14 C7 C 0 1 Y N N 19.184 61.462 7.994 2.692 -0.001 1.047 C14 LNN 9 LNN C6 C8 C 0 1 N N N 19.182 60.263 13.950 -3.666 0.931 0.322 C6 LNN 10 LNN C5 C9 C 0 1 N N N 17.920 60.625 13.182 -3.013 0.475 -0.957 C5 LNN 11 LNN C4 C10 C 0 1 Y N N 17.985 61.791 12.227 -1.780 -0.329 -0.633 C4 LNN 12 LNN C7 C11 C 0 1 Y N N 18.053 61.544 10.847 -0.560 0.305 -0.506 C7 LNN 13 LNN C8 C12 C 0 1 Y N N 18.089 62.614 9.938 0.580 -0.436 -0.206 C8 LNN 14 LNN O O3 O 0 1 N N N 18.012 65.079 9.628 1.588 -2.551 0.261 O LNN 15 LNN C9 C13 C 0 1 Y N N 18.241 62.384 8.466 1.894 0.240 -0.070 C9 LNN 16 LNN C10 C14 C 0 1 Y N N 17.466 63.113 7.542 2.334 1.118 -1.058 C10 LNN 17 LNN H1 H1 H 0 1 N N N 17.838 65.204 12.267 -0.829 -3.513 -0.035 H1 LNN 18 LNN H2 H2 H 0 1 N N N 17.760 63.256 13.786 -2.832 -2.188 -0.564 H2 LNN 19 LNN H3 H3 H 0 1 N N N 19.872 59.481 15.430 -5.170 1.936 1.125 H3 LNN 20 LNN H4 H4 H 0 1 N N N 17.022 63.484 5.466 3.898 2.428 -1.689 H4 LNN 21 LNN H5 H5 H 0 1 N N N 18.685 61.831 4.639 5.301 1.993 0.283 H5 LNN 22 LNN H6 H6 H 0 1 N N N 20.018 60.519 6.258 4.532 0.443 2.033 H6 LNN 23 LNN H7 H7 H 0 1 N N N 19.805 60.915 8.688 2.355 -0.682 1.815 H7 LNN 24 LNN H8 H8 H 0 1 N N N 17.139 60.852 13.923 -3.711 -0.144 -1.521 H8 LNN 25 LNN H9 H9 H 0 1 N N N 17.626 59.740 12.599 -2.734 1.344 -1.553 H9 LNN 26 LNN H10 H10 H 0 1 N N N 18.078 60.528 10.483 -0.491 1.375 -0.639 H10 LNN 27 LNN H11 H11 H 0 1 N N N 17.954 65.884 10.129 2.060 -2.883 -0.515 H11 LNN 28 LNN H12 H12 H 0 1 N N N 16.744 63.831 7.901 1.718 1.312 -1.924 H12 LNN 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 LNN C12 C11 DOUB Y N 1 LNN C12 C13 SING Y N 2 LNN C11 C10 SING Y N 3 LNN C13 C14 DOUB Y N 4 LNN C10 C9 DOUB Y N 5 LNN C14 C9 SING Y N 6 LNN C9 C8 SING N N 7 LNN O C1 SING N N 8 LNN C8 C1 DOUB Y N 9 LNN C8 C7 SING Y N 10 LNN C1 C2 SING Y N 11 LNN C7 C4 DOUB Y N 12 LNN C2 C3 DOUB Y N 13 LNN C4 C3 SING Y N 14 LNN C4 C5 SING N N 15 LNN C5 C6 SING N N 16 LNN O2 C6 DOUB N N 17 LNN C6 O1 SING N N 18 LNN C2 H1 SING N N 19 LNN C3 H2 SING N N 20 LNN O1 H3 SING N N 21 LNN C11 H4 SING N N 22 LNN C12 H5 SING N N 23 LNN C13 H6 SING N N 24 LNN C14 H7 SING N N 25 LNN C5 H8 SING N N 26 LNN C5 H9 SING N N 27 LNN C7 H10 SING N N 28 LNN O H11 SING N N 29 LNN C10 H12 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 LNN SMILES ACDLabs 12.01 "c1(ccc(CC(O)=O)cc1c2ccccc2)O" LNN InChI InChI 1.03 "InChI=1S/C14H12O3/c15-13-7-6-10(9-14(16)17)8-12(13)11-4-2-1-3-5-11/h1-8,15H,9H2,(H,16,17)" LNN InChIKey InChI 1.03 QSTRNCHHKMCZKJ-UHFFFAOYSA-N LNN SMILES_CANONICAL CACTVS 3.385 "OC(=O)Cc1ccc(O)c(c1)c2ccccc2" LNN SMILES CACTVS 3.385 "OC(=O)Cc1ccc(O)c(c1)c2ccccc2" LNN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2cc(ccc2O)CC(=O)O" LNN SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2cc(ccc2O)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 LNN "SYSTEMATIC NAME" ACDLabs 12.01 "(6-hydroxybiphenyl-3-yl)acetic acid" LNN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-(4-oxidanyl-3-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 LNN "Create component" 2016-01-21 PDBJ LNN "Initial release" 2016-03-30 RCSB #