data_JO4 # _chem_comp.id JO4 _chem_comp.name "4-phenoxybenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-11 _chem_comp.pdbx_modified_date 2018-10-05 _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 214.217 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JO4 _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 5QFX _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 JO4 C10 C1 C 0 1 Y N N -39.371 32.871 9.417 -2.096 0.745 -0.433 C10 JO4 1 JO4 C13 C2 C 0 1 Y N N -41.376 33.578 11.215 -4.730 0.039 0.044 C13 JO4 2 JO4 C15 C3 C 0 1 Y N N -37.691 29.517 12.152 0.367 0.102 1.166 C15 JO4 3 JO4 O01 O1 O 0 1 N N N -33.307 28.435 10.905 4.310 1.331 0.649 O01 JO4 4 JO4 C02 C4 C 0 1 N N N -33.842 28.778 11.909 3.891 0.447 -0.072 C02 JO4 5 JO4 O03 O2 O 0 1 N N N -33.259 28.886 13.033 4.697 -0.103 -1.001 O03 JO4 6 JO4 C04 C5 C 0 1 Y N N -35.394 29.215 11.643 2.501 -0.024 0.072 C04 JO4 7 JO4 C05 C6 C 0 1 Y N N -35.712 29.663 10.388 2.018 -1.042 -0.756 C05 JO4 8 JO4 C06 C7 C 0 1 Y N N -36.843 30.069 10.052 0.716 -1.472 -0.625 C06 JO4 9 JO4 C07 C8 C 0 1 Y N N -37.917 30.080 10.887 -0.112 -0.907 0.338 C07 JO4 10 JO4 O08 O3 O 0 1 N N N -39.264 30.587 10.372 -1.390 -1.341 0.470 O08 JO4 11 JO4 C09 C9 C 0 1 Y N N -39.780 31.877 10.350 -2.392 -0.483 0.141 C09 JO4 12 JO4 C11 C10 C 0 1 Y N N -39.934 34.165 9.424 -3.116 1.614 -0.766 C11 JO4 13 JO4 C12 C11 C 0 1 Y N N -40.919 34.508 10.316 -4.431 1.262 -0.528 C12 JO4 14 JO4 C14 C12 C 0 1 Y N N -40.847 32.302 11.215 -3.713 -0.834 0.379 C14 JO4 15 JO4 C16 C13 C 0 1 Y N N -36.473 29.104 12.507 1.664 0.545 1.036 C16 JO4 16 JO4 H101 H1 H 0 0 N N N -38.613 32.629 8.687 -1.068 1.022 -0.615 H101 JO4 17 JO4 H131 H2 H 0 0 N N N -42.148 33.843 11.922 -5.758 -0.233 0.229 H131 JO4 18 JO4 H151 H3 H 0 0 N N N -38.512 29.417 12.846 -0.280 0.541 1.910 H151 JO4 19 JO4 H1 H4 H 0 1 N N N -32.343 28.652 12.939 5.600 0.239 -1.058 H1 JO4 20 JO4 H051 H5 H 0 0 N N N -34.933 29.665 9.640 2.661 -1.485 -1.501 H051 JO4 21 JO4 H061 H6 H 0 0 N N N -36.977 30.431 9.043 0.342 -2.259 -1.264 H061 JO4 22 JO4 H111 H7 H 0 0 N N N -39.583 34.899 8.714 -2.885 2.570 -1.213 H111 JO4 23 JO4 H121 H8 H 0 0 N N N -41.333 35.506 10.310 -5.228 1.944 -0.789 H121 JO4 24 JO4 H141 H9 H 0 0 N N N -41.259 31.581 11.905 -3.947 -1.789 0.826 H141 JO4 25 JO4 H161 H10 H 0 0 N N N -36.324 28.675 13.487 2.034 1.332 1.676 H161 JO4 26 # 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 JO4 C10 C11 DOUB Y N 1 JO4 C10 C09 SING Y N 2 JO4 C11 C12 SING Y N 3 JO4 C06 C05 DOUB Y N 4 JO4 C06 C07 SING Y N 5 JO4 C12 C13 DOUB Y N 6 JO4 C09 O08 SING N N 7 JO4 C09 C14 DOUB Y N 8 JO4 O08 C07 SING N N 9 JO4 C05 C04 SING Y N 10 JO4 C07 C15 DOUB Y N 11 JO4 O01 C02 DOUB N N 12 JO4 C14 C13 SING Y N 13 JO4 C04 C02 SING N N 14 JO4 C04 C16 DOUB Y N 15 JO4 C02 O03 SING N N 16 JO4 C15 C16 SING Y N 17 JO4 C10 H101 SING N N 18 JO4 C13 H131 SING N N 19 JO4 C15 H151 SING N N 20 JO4 O03 H1 SING N N 21 JO4 C05 H051 SING N N 22 JO4 C06 H061 SING N N 23 JO4 C11 H111 SING N N 24 JO4 C12 H121 SING N N 25 JO4 C14 H141 SING N N 26 JO4 C16 H161 SING N N 27 # 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 JO4 SMILES ACDLabs 12.01 "c1ccccc1Oc2ccc(C(=O)O)cc2" JO4 InChI InChI 1.03 "InChI=1S/C13H10O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H,14,15)" JO4 InChIKey InChI 1.03 RYAQFHLUEMJOMF-UHFFFAOYSA-N JO4 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(Oc2ccccc2)cc1" JO4 SMILES CACTVS 3.385 "OC(=O)c1ccc(Oc2ccccc2)cc1" JO4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Oc2ccc(cc2)C(=O)O" JO4 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Oc2ccc(cc2)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 JO4 "SYSTEMATIC NAME" ACDLabs 12.01 "4-phenoxybenzoic acid" JO4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-phenoxybenzoic 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 JO4 "Create component" 2018-09-11 RCSB JO4 "Initial release" 2018-10-10 RCSB #