data_71F # _chem_comp.id 71F _chem_comp.name "2-methoxybenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-10 _chem_comp.pdbx_modified_date 2017-02-10 _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 152.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 71F _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 5SXD _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 71F C1 C1 C 0 1 N N N 59.248 44.974 71.553 1.857 2.437 0.001 C1 71F 1 71F O1 O1 O 0 1 N N N 58.503 44.640 72.728 0.626 1.712 0.000 O1 71F 2 71F C2 C2 C 0 1 Y N N 58.386 45.478 73.833 0.708 0.358 0.001 C2 71F 3 71F C3 C3 C 0 1 Y N N 58.551 44.952 75.120 -0.460 -0.418 0.000 C3 71F 4 71F C4 C4 C 0 1 Y N N 58.426 45.785 76.248 -0.361 -1.812 0.000 C4 71F 5 71F C5 C5 C 0 1 Y N N 58.130 47.145 76.104 0.878 -2.414 0.001 C5 71F 6 71F C6 C6 C 0 1 Y N N 57.962 47.677 74.825 2.029 -1.643 0.002 C6 71F 7 71F C7 C7 C 0 1 Y N N 58.089 46.850 73.697 1.947 -0.264 -0.004 C7 71F 8 71F C8 C8 C 0 1 N N N 58.855 43.482 75.291 -1.782 0.232 -0.000 C8 71F 9 71F O9 O2 O 0 1 N N N 60.026 43.060 75.144 -1.863 1.444 0.000 O9 71F 10 71F O11 O3 O 0 1 N N N 57.917 42.701 75.560 -2.902 -0.518 -0.001 O11 71F 11 71F H1 H1 H 0 1 N N N 59.184 44.147 70.830 2.431 2.179 0.891 H1 71F 12 71F H2 H2 H 0 1 N N N 58.833 45.888 71.103 2.432 2.178 -0.889 H2 71F 13 71F H3 H3 H 0 1 N N N 60.301 45.144 71.823 1.650 3.507 0.000 H3 71F 14 71F H4 H4 H 0 1 N N N 58.560 45.370 77.236 -1.256 -2.417 0.000 H4 71F 15 71F H5 H5 H 0 1 N N N 58.033 47.777 76.974 0.953 -3.491 0.001 H5 71F 16 71F H6 H6 H 0 1 N N N 57.734 48.726 74.702 2.997 -2.123 0.002 H6 71F 17 71F H7 H7 H 0 1 N N N 57.957 47.271 72.711 2.849 0.330 -0.008 H7 71F 18 71F H8 H8 H 0 1 N N N 58.251 41.814 75.622 -3.746 -0.047 -0.001 H8 71F 19 # 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 71F C1 O1 SING N N 1 71F O1 C2 SING N N 2 71F C7 C2 DOUB Y N 3 71F C7 C6 SING Y N 4 71F C2 C3 SING Y N 5 71F C6 C5 DOUB Y N 6 71F C3 C8 SING N N 7 71F C3 C4 DOUB Y N 8 71F O9 C8 DOUB N N 9 71F C8 O11 SING N N 10 71F C5 C4 SING Y N 11 71F C1 H1 SING N N 12 71F C1 H2 SING N N 13 71F C1 H3 SING N N 14 71F C4 H4 SING N N 15 71F C5 H5 SING N N 16 71F C6 H6 SING N N 17 71F C7 H7 SING N N 18 71F O11 H8 SING N N 19 # 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 71F SMILES ACDLabs 12.01 "COc1c(C(O)=O)cccc1" 71F InChI InChI 1.03 "InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)" 71F InChIKey InChI 1.03 ILUJQPXNXACGAN-UHFFFAOYSA-N 71F SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1C(O)=O" 71F SMILES CACTVS 3.385 "COc1ccccc1C(O)=O" 71F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COc1ccccc1C(=O)O" 71F SMILES "OpenEye OEToolkits" 2.0.5 "COc1ccccc1C(=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 71F "SYSTEMATIC NAME" ACDLabs 12.01 "2-methoxybenzoic acid" 71F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-methoxybenzoic 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 71F "Create component" 2016-08-10 RCSB 71F "Initial release" 2017-02-15 RCSB #