data_LNX # _chem_comp.id LNX _chem_comp.name ;2,2'-(5-(thiophen-2-yl)-1,3-phenylene)diacetic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 O4 S" _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 276.308 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LNX _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 5HMX _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 LNX C1 C1 C 0 1 N N N 17.982 59.878 13.163 2.102 2.340 0.992 C1 LNX 1 LNX C2 C2 C 0 1 Y N N 17.933 61.065 12.232 1.196 1.146 0.830 C2 LNX 2 LNX C3 C3 C 0 1 Y N N 17.720 62.343 12.731 1.702 -0.132 0.985 C3 LNX 3 LNX O1 O1 O 0 1 N N N 18.889 59.837 15.322 3.559 3.728 -0.436 O1 LNX 4 LNX O2 O2 O 0 1 N N N 18.978 66.745 12.696 1.822 -2.443 -1.310 O2 LNX 5 LNX O3 O3 O 0 1 N N N 19.982 64.766 12.817 2.465 -4.358 -0.414 O3 LNX 6 LNX C11 C4 C 0 1 Y N N 18.175 61.982 6.249 -4.365 1.530 -0.383 C11 LNX 7 LNX C12 C5 C 0 1 Y N N 19.037 60.965 6.345 -4.862 0.292 -0.443 C12 LNX 8 LNX C13 C6 C 0 1 Y N N 18.107 60.894 10.860 -0.139 1.331 0.532 C13 LNX 9 LNX C C7 C 0 1 N N N 19.191 59.851 14.056 2.713 2.691 -0.339 C LNX 10 LNX O O4 O 0 1 N N N 20.328 59.825 13.635 2.440 2.040 -1.320 O LNX 11 LNX C8 C8 C 0 1 Y N N 18.094 61.989 10.001 -0.978 0.225 0.388 C8 LNX 12 LNX C7 C9 C 0 1 Y N N 17.890 63.266 10.523 -0.460 -1.062 0.546 C7 LNX 13 LNX C4 C10 C 0 1 Y N N 17.706 63.451 11.894 0.877 -1.232 0.838 C4 LNX 14 LNX C5 C11 C 0 1 N N N 17.606 64.843 12.473 1.439 -2.621 1.008 C5 LNX 15 LNX C6 C12 C 0 1 N N N 18.972 65.440 12.687 1.922 -3.134 -0.324 C6 LNX 16 LNX C9 C13 C 0 1 Y N N 18.317 61.803 8.555 -2.410 0.415 0.075 C9 LNX 17 LNX C10 C14 C 0 1 Y N N 17.748 62.484 7.513 -3.017 1.606 -0.098 C10 LNX 18 LNX S S1 S 0 1 Y N N 19.370 60.579 7.956 -3.586 -0.877 -0.128 S LNX 19 LNX H1 H1 H 0 1 N N N 17.084 59.899 13.798 1.524 3.187 1.362 H1 LNX 20 LNX H2 H2 H 0 1 N N N 17.980 58.961 12.555 2.892 2.101 1.703 H2 LNX 21 LNX H3 H3 H 0 1 N N N 17.562 62.478 13.791 2.747 -0.270 1.222 H3 LNX 22 LNX H4 H4 H 0 1 N N N 19.686 59.804 15.838 3.926 3.915 -1.311 H4 LNX 23 LNX H5 H5 H 0 1 N N N 20.734 65.338 12.920 2.760 -4.644 -1.289 H5 LNX 24 LNX H6 H6 H 0 1 N N N 17.835 62.384 5.306 -4.973 2.408 -0.549 H6 LNX 25 LNX H7 H7 H 0 1 N N N 19.468 60.453 5.497 -5.892 0.045 -0.653 H7 LNX 26 LNX H8 H8 H 0 1 N N N 18.253 59.902 10.459 -0.534 2.329 0.412 H8 LNX 27 LNX H9 H9 H 0 1 N N N 17.874 64.119 9.861 -1.104 -1.921 0.435 H9 LNX 28 LNX H10 H10 H 0 1 N N N 17.040 65.481 11.779 2.271 -2.592 1.711 H10 LNX 29 LNX H11 H11 H 0 1 N N N 17.080 64.794 13.438 0.662 -3.282 1.392 H11 LNX 30 LNX H12 H12 H 0 1 N N N 17.057 63.305 7.634 -2.490 2.546 -0.021 H12 LNX 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 LNX C11 C12 DOUB Y N 1 LNX C11 C10 SING Y N 2 LNX C12 S SING Y N 3 LNX C10 C9 DOUB Y N 4 LNX S C9 SING Y N 5 LNX C9 C8 SING N N 6 LNX C8 C7 DOUB Y N 7 LNX C8 C13 SING Y N 8 LNX C7 C4 SING Y N 9 LNX C13 C2 DOUB Y N 10 LNX C4 C5 SING N N 11 LNX C4 C3 DOUB Y N 12 LNX C2 C3 SING Y N 13 LNX C2 C1 SING N N 14 LNX C5 C6 SING N N 15 LNX C6 O2 DOUB N N 16 LNX C6 O3 SING N N 17 LNX C1 C SING N N 18 LNX O C DOUB N N 19 LNX C O1 SING N N 20 LNX C1 H1 SING N N 21 LNX C1 H2 SING N N 22 LNX C3 H3 SING N N 23 LNX O1 H4 SING N N 24 LNX O3 H5 SING N N 25 LNX C11 H6 SING N N 26 LNX C12 H7 SING N N 27 LNX C13 H8 SING N N 28 LNX C7 H9 SING N N 29 LNX C5 H10 SING N N 30 LNX C5 H11 SING N N 31 LNX C10 H12 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 LNX SMILES ACDLabs 12.01 "C(C(O)=O)c1cc(cc(c1)c2cccs2)CC(=O)O" LNX InChI InChI 1.03 "InChI=1S/C14H12O4S/c15-13(16)7-9-4-10(8-14(17)18)6-11(5-9)12-2-1-3-19-12/h1-6H,7-8H2,(H,15,16)(H,17,18)" LNX InChIKey InChI 1.03 KZPRFEGRESQBAV-UHFFFAOYSA-N LNX SMILES_CANONICAL CACTVS 3.385 "OC(=O)Cc1cc(CC(O)=O)cc(c1)c2sccc2" LNX SMILES CACTVS 3.385 "OC(=O)Cc1cc(CC(O)=O)cc(c1)c2sccc2" LNX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(sc1)c2cc(cc(c2)CC(=O)O)CC(=O)O" LNX SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(sc1)c2cc(cc(c2)CC(=O)O)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 LNX "SYSTEMATIC NAME" ACDLabs 12.01 ;2,2'-[5-(thiophen-2-yl)benzene-1,3-diyl]diacetic acid ; LNX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[3-(2-hydroxy-2-oxoethyl)-5-thiophen-2-yl-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 LNX "Create component" 2016-01-21 PDBJ LNX "Initial release" 2016-03-30 RCSB #