data_O1J # _chem_comp.id O1J _chem_comp.name "(benzyloxy)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-04 _chem_comp.pdbx_modified_date 2019-08-16 _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 166.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O1J _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 5QSK _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 O1J C4 C1 C 0 1 Y N N 5.911 -13.512 -4.707 2.071 0.501 1.113 C4 O1J 1 O1J C5 C2 C 0 1 Y N N 6.886 -14.453 -4.989 3.299 -0.117 1.254 C5 O1J 2 O1J C6 C3 C 0 1 Y N N 8.151 -14.043 -5.322 3.911 -0.699 0.159 C6 O1J 3 O1J C7 C4 C 0 1 Y N N 8.441 -12.698 -5.374 3.294 -0.661 -1.077 C7 O1J 4 O1J C8 C5 C 0 1 Y N N 7.492 -11.770 -5.096 2.066 -0.043 -1.219 C8 O1J 5 O1J C C6 C 0 1 N N N 6.303 -9.917 -1.635 -3.260 -0.294 0.068 C O1J 6 O1J O O1 O 0 1 N N N 6.344 -8.900 -0.887 -4.571 -0.016 0.004 O O1J 7 O1J C1 C7 C 0 1 N N N 5.824 -9.640 -3.083 -2.246 0.793 -0.181 C1 O1J 8 O1J C2 C8 C 0 1 N N N 5.135 -11.140 -4.672 0.113 1.207 -0.276 C2 O1J 9 O1J C3 C9 C 0 1 Y N N 6.213 -12.170 -4.781 1.452 0.533 -0.122 C3 O1J 10 O1J O1 O2 O 0 1 N N N 6.571 -11.103 -1.370 -2.891 -1.416 0.324 O1 O1J 11 O1J O2 O3 O 0 1 N N N 5.037 -10.742 -3.377 -0.929 0.254 -0.058 O2 O1J 12 O1J H1 H1 H 0 1 N N N 4.916 -13.829 -4.430 1.594 0.956 1.969 H1 O1J 13 O1J H2 H2 H 0 1 N N N 6.651 -15.506 -4.947 3.781 -0.147 2.220 H2 O1J 14 O1J H3 H3 H 0 1 N N N 8.917 -14.772 -5.543 4.870 -1.182 0.270 H3 O1J 15 O1J H4 H4 H 0 1 N N N 9.438 -12.378 -5.640 3.772 -1.115 -1.933 H4 O1J 16 O1J H5 H5 H 0 1 N N N 7.739 -10.719 -5.122 1.584 -0.013 -2.185 H5 O1J 17 O1J H6 H6 H 0 1 N N N 6.628 -9.157 -0.018 -5.183 -0.746 0.171 H6 O1J 18 O1J H7 H7 H 0 1 N N N 6.677 -9.570 -3.773 -2.382 1.194 -1.186 H7 O1J 19 O1J H8 H8 H 0 1 N N N 5.236 -8.712 -3.132 -2.382 1.590 0.549 H8 O1J 20 O1J H9 H9 H 0 1 N N N 5.384 -10.276 -5.306 0.026 2.013 0.452 H9 O1J 21 O1J H10 H10 H 0 1 N N N 4.178 -11.571 -4.999 0.026 1.617 -1.283 H10 O1J 22 # # 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 O1J C7 C6 DOUB Y N 1 O1J C7 C8 SING Y N 2 O1J C6 C5 SING Y N 3 O1J C8 C3 DOUB Y N 4 O1J C5 C4 DOUB Y N 5 O1J C3 C4 SING Y N 6 O1J C3 C2 SING N N 7 O1J C2 O2 SING N N 8 O1J O2 C1 SING N N 9 O1J C1 C SING N N 10 O1J C O1 DOUB N N 11 O1J C O SING N N 12 O1J C4 H1 SING N N 13 O1J C5 H2 SING N N 14 O1J C6 H3 SING N N 15 O1J C7 H4 SING N N 16 O1J C8 H5 SING N N 17 O1J O H6 SING N N 18 O1J C1 H7 SING N N 19 O1J C1 H8 SING N N 20 O1J C2 H9 SING N N 21 O1J C2 H10 SING N N 22 # # 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 O1J SMILES ACDLabs 12.01 "c1ccccc1COCC(=O)O" O1J InChI InChI 1.03 "InChI=1S/C9H10O3/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)" O1J InChIKey InChI 1.03 GRZHHTYDZVRPIC-UHFFFAOYSA-N O1J SMILES_CANONICAL CACTVS 3.385 "OC(=O)COCc1ccccc1" O1J SMILES CACTVS 3.385 "OC(=O)COCc1ccccc1" O1J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)COCC(=O)O" O1J SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)COCC(=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 O1J "SYSTEMATIC NAME" ACDLabs 12.01 "(benzyloxy)acetic acid" O1J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-phenylmethoxyethanoic 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 O1J "Create component" 2019-06-04 RCSB O1J "Initial release" 2019-08-21 RCSB ##