data_93V # _chem_comp.id 93V _chem_comp.name "2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-03 _chem_comp.pdbx_modified_date 2019-01-04 _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 262.215 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 93V _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 5PZQ _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 93V C6 C1 C 0 1 N N N -8.926 2.214 50.132 -1.327 -1.576 0.046 C6 93V 1 93V C7 C2 C 0 1 N N N -11.437 2.557 52.256 -4.025 0.250 0.009 C7 93V 2 93V C8 C3 C 0 1 Y N N -7.999 5.397 49.584 1.078 0.444 -0.000 C8 93V 3 93V C3 C4 C 0 1 Y N N -9.046 4.789 50.432 -0.355 0.790 -0.005 C3 93V 4 93V C2 C5 C 0 1 Y N N -10.572 3.616 51.623 -2.631 0.720 0.001 C2 93V 5 93V C1 C6 C 0 1 Y N N -9.475 3.519 50.684 -1.408 -0.111 0.016 C1 93V 6 93V C4 C7 C 0 1 Y N N -10.729 4.945 51.852 -2.200 2.011 -0.023 C4 93V 7 93V C11 C8 C 0 1 Y N N -8.055 6.750 49.241 2.044 1.455 -0.023 C11 93V 8 93V C15 C9 C 0 1 Y N N -6.042 6.528 47.949 3.772 -0.207 0.010 C15 93V 9 93V C12 C10 C 0 1 Y N N -6.949 4.624 49.089 1.476 -0.896 0.033 C12 93V 10 93V C16 C11 C 0 1 Y N N -5.979 5.181 48.274 2.816 -1.215 0.038 C16 93V 11 93V C17 C12 C 0 1 Y N N -7.081 7.320 48.442 3.382 1.126 -0.018 C17 93V 12 93V C19 C13 C 0 1 N N N -4.499 6.193 46.155 6.022 0.559 -0.015 C19 93V 13 93V O10 O1 O 0 1 N N N -10.900 1.359 52.316 -4.265 -0.942 0.031 O10 93V 14 93V O13 O2 O 0 1 N N N -7.898 1.745 50.554 -1.292 -2.273 -1.107 O13 93V 15 93V O14 O3 O 0 1 N N N -12.569 2.800 52.659 -5.037 1.140 -0.007 O14 93V 16 93V O18 O4 O 0 1 N N N -5.071 7.054 47.140 5.092 -0.526 0.015 O18 93V 17 93V O5 O5 O 0 1 Y N N -9.818 5.684 51.142 -0.863 2.032 -0.024 O5 93V 18 93V O9 O6 O 0 1 N N N -9.621 1.625 49.206 -1.286 -2.160 1.112 O9 93V 19 93V H1 H1 H 0 1 N N N -11.476 5.366 52.509 -2.838 2.882 -0.039 H1 93V 20 93V H2 H2 H 0 1 N N N -8.870 7.359 49.605 1.742 2.491 -0.045 H2 93V 21 93V H3 H3 H 0 1 N N N -6.892 3.576 49.345 0.733 -1.680 0.056 H3 93V 22 93V H4 H4 H 0 1 N N N -5.175 4.569 47.892 3.124 -2.250 0.060 H4 93V 23 93V H5 H5 H 0 1 N N N -7.124 8.372 48.201 4.128 1.906 -0.040 H5 93V 24 93V H6 H6 H 0 1 N N N -3.739 6.744 45.582 5.865 1.146 -0.920 H6 93V 25 93V H7 H7 H 0 1 N N N -4.030 5.330 46.650 5.870 1.192 0.859 H7 93V 26 93V H8 H8 H 0 1 N N N -5.287 5.841 45.474 7.038 0.166 -0.008 H8 93V 27 93V H9 H9 H 0 1 N N N -7.716 0.926 50.108 -1.238 -3.236 -1.037 H9 93V 28 93V H10 H10 H 0 1 N N N -12.961 2.006 53.002 -5.936 0.783 -0.000 H10 93V 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 93V C19 O18 SING N N 1 93V O18 C15 SING N N 2 93V C15 C16 DOUB Y N 3 93V C15 C17 SING Y N 4 93V C16 C12 SING Y N 5 93V C17 C11 DOUB Y N 6 93V C12 C8 DOUB Y N 7 93V O9 C6 DOUB N N 8 93V C11 C8 SING Y N 9 93V C8 C3 SING N N 10 93V C6 O13 SING N N 11 93V C6 C1 SING N N 12 93V C3 C1 DOUB Y N 13 93V C3 O5 SING Y N 14 93V C1 C2 SING Y N 15 93V O5 C4 SING Y N 16 93V C2 C4 DOUB Y N 17 93V C2 C7 SING N N 18 93V C7 O10 DOUB N N 19 93V C7 O14 SING N N 20 93V C4 H1 SING N N 21 93V C11 H2 SING N N 22 93V C12 H3 SING N N 23 93V C16 H4 SING N N 24 93V C17 H5 SING N N 25 93V C19 H6 SING N N 26 93V C19 H7 SING N N 27 93V C19 H8 SING N N 28 93V O13 H9 SING N N 29 93V O14 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 93V SMILES ACDLabs 12.01 "C(O)(c2c(c1ccc(cc1)OC)occ2C(=O)O)=O" 93V InChI InChI 1.03 "InChI=1S/C13H10O6/c1-18-8-4-2-7(3-5-8)11-10(13(16)17)9(6-19-11)12(14)15/h2-6H,1H3,(H,14,15)(H,16,17)" 93V InChIKey InChI 1.03 QPGWVRKHYHUXOV-UHFFFAOYSA-N 93V SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)c2occ(C(O)=O)c2C(O)=O" 93V SMILES CACTVS 3.385 "COc1ccc(cc1)c2occ(C(O)=O)c2C(O)=O" 93V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)c2c(c(co2)C(=O)O)C(=O)O" 93V SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)c2c(c(co2)C(=O)O)C(=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 93V "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid" 93V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-methoxyphenyl)furan-3,4-dicarboxylic 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 93V "Create component" 2017-04-03 RCSB 93V "Initial release" 2019-01-09 RCSB #