data_OR4 # _chem_comp.id OR4 _chem_comp.name "[6-(benzyloxy)-1-benzofuran-3-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-02 _chem_comp.pdbx_modified_date 2019-11-01 _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 282.291 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OR4 _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 6PML _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 OR4 C02 C1 C 0 1 N N N 38.982 5.115 0.468 -5.113 1.168 -0.160 C02 OR4 1 OR4 C04 C2 C 0 1 N N N 37.554 5.825 0.353 -4.693 0.182 0.900 C04 OR4 2 OR4 C05 C3 C 0 1 Y N N 37.313 7.012 1.233 -3.585 -0.688 0.366 C05 OR4 3 OR4 C06 C4 C 0 1 Y N N 36.181 7.304 1.893 -3.712 -1.893 -0.206 C06 OR4 4 OR4 C08 C5 C 0 1 Y N N 37.504 8.971 2.470 -1.530 -1.493 -0.238 C08 OR4 5 OR4 C09 C6 C 0 1 Y N N 38.018 10.146 3.047 -0.150 -1.504 -0.386 C09 OR4 6 OR4 C10 C7 C 0 1 Y N N 39.337 10.513 2.755 0.598 -0.427 0.057 C10 OR4 7 OR4 C12 C8 C 0 1 N N N 39.257 12.473 4.240 2.663 0.702 0.389 C12 OR4 8 OR4 C13 C9 C 0 1 Y N N 40.206 13.576 4.684 4.138 0.511 0.145 C13 OR4 9 OR4 C14 C10 C 0 1 Y N N 41.090 13.432 5.752 4.704 0.941 -1.041 C14 OR4 10 OR4 C15 C11 C 0 1 Y N N 41.974 14.423 6.144 6.056 0.765 -1.265 C15 OR4 11 OR4 C16 C12 C 0 1 Y N N 42.045 15.623 5.467 6.843 0.159 -0.303 C16 OR4 12 OR4 C17 C13 C 0 1 Y N N 41.190 15.816 4.391 6.277 -0.271 0.882 C17 OR4 13 OR4 C18 C14 C 0 1 Y N N 40.305 14.811 4.010 4.926 -0.090 1.109 C18 OR4 14 OR4 C19 C15 C 0 1 Y N N 40.060 9.667 1.894 -0.023 0.668 0.650 C19 OR4 15 OR4 C20 C16 C 0 1 Y N N 39.523 8.518 1.344 -1.381 0.697 0.799 C20 OR4 16 OR4 C21 C17 C 0 1 Y N N 38.224 8.102 1.595 -2.148 -0.382 0.361 C21 OR4 17 OR4 O01 O1 O 0 1 N N N 39.964 5.755 0.037 -4.572 1.161 -1.240 O01 OR4 18 OR4 O03 O2 O 0 1 N N N 39.017 3.984 0.987 -6.093 2.049 0.094 O03 OR4 19 OR4 O07 O3 O 0 1 Y N N 36.228 8.471 2.655 -2.504 -2.368 -0.559 O07 OR4 20 OR4 O11 O4 O 0 1 N N N 39.906 11.648 3.279 1.949 -0.440 -0.088 O11 OR4 21 OR4 H1 H1 H 0 1 N N N 37.430 6.154 -0.689 -4.340 0.722 1.779 H1 OR4 22 OR4 H2 H2 H 0 1 N N N 36.789 5.072 0.594 -5.544 -0.441 1.174 H2 OR4 23 OR4 H3 H3 H 0 1 N N N 35.300 6.682 1.838 -4.648 -2.408 -0.360 H3 OR4 24 OR4 H4 H4 H 0 1 N N N 37.409 10.752 3.701 0.339 -2.351 -0.844 H4 OR4 25 OR4 H5 H5 H 0 1 N N N 38.358 12.921 3.791 2.484 0.822 1.458 H5 OR4 26 OR4 H6 H6 H 0 1 N N N 38.968 11.865 5.110 2.320 1.592 -0.139 H6 OR4 27 OR4 H7 H7 H 0 1 N N N 41.085 12.502 6.301 4.089 1.414 -1.792 H7 OR4 28 OR4 H8 H8 H 0 1 N N N 42.619 14.254 6.994 6.498 1.100 -2.191 H8 OR4 29 OR4 H9 H9 H 0 1 N N N 42.745 16.389 5.765 7.900 0.021 -0.479 H9 OR4 30 OR4 H10 H10 H 0 1 N N N 41.211 16.749 3.847 6.892 -0.745 1.633 H10 OR4 31 OR4 H11 H11 H 0 1 N N N 39.664 14.985 3.158 4.484 -0.426 2.035 H11 OR4 32 OR4 H12 H12 H 0 1 N N N 41.080 9.927 1.652 0.572 1.502 0.992 H12 OR4 33 OR4 H13 H13 H 0 1 N N N 40.141 7.919 0.691 -1.858 1.549 1.259 H13 OR4 34 OR4 H14 H14 H 0 1 N N N 39.914 3.672 1.008 -6.328 2.662 -0.616 H14 OR4 35 # # 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 OR4 O01 C02 DOUB N N 1 OR4 C04 C02 SING N N 2 OR4 C04 C05 SING N N 3 OR4 C02 O03 SING N N 4 OR4 C05 C21 SING Y N 5 OR4 C05 C06 DOUB Y N 6 OR4 C20 C21 DOUB Y N 7 OR4 C20 C19 SING Y N 8 OR4 C21 C08 SING Y N 9 OR4 C06 O07 SING Y N 10 OR4 C19 C10 DOUB Y N 11 OR4 C08 O07 SING Y N 12 OR4 C08 C09 DOUB Y N 13 OR4 C10 C09 SING Y N 14 OR4 C10 O11 SING N N 15 OR4 O11 C12 SING N N 16 OR4 C18 C17 DOUB Y N 17 OR4 C18 C13 SING Y N 18 OR4 C12 C13 SING N N 19 OR4 C17 C16 SING Y N 20 OR4 C13 C14 DOUB Y N 21 OR4 C16 C15 DOUB Y N 22 OR4 C14 C15 SING Y N 23 OR4 C04 H1 SING N N 24 OR4 C04 H2 SING N N 25 OR4 C06 H3 SING N N 26 OR4 C09 H4 SING N N 27 OR4 C12 H5 SING N N 28 OR4 C12 H6 SING N N 29 OR4 C14 H7 SING N N 30 OR4 C15 H8 SING N N 31 OR4 C16 H9 SING N N 32 OR4 C17 H10 SING N N 33 OR4 C18 H11 SING N N 34 OR4 C19 H12 SING N N 35 OR4 C20 H13 SING N N 36 OR4 O03 H14 SING N N 37 # # 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 OR4 SMILES ACDLabs 12.01 "C(O)(Cc1c3c(oc1)cc(OCc2ccccc2)cc3)=O" OR4 InChI InChI 1.03 "InChI=1S/C17H14O4/c18-17(19)8-13-11-21-16-9-14(6-7-15(13)16)20-10-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2,(H,18,19)" OR4 InChIKey InChI 1.03 VJEZHKLENQLLAZ-UHFFFAOYSA-N OR4 SMILES_CANONICAL CACTVS 3.385 "OC(=O)Cc1coc2cc(OCc3ccccc3)ccc12" OR4 SMILES CACTVS 3.385 "OC(=O)Cc1coc2cc(OCc3ccccc3)ccc12" OR4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2ccc3c(c2)occ3CC(=O)O" OR4 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2ccc3c(c2)occ3CC(=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 OR4 "SYSTEMATIC NAME" ACDLabs 12.01 "[6-(benzyloxy)-1-benzofuran-3-yl]acetic acid" OR4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(6-phenylmethoxy-1-benzofuran-3-yl)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 OR4 "Create component" 2019-07-02 RCSB OR4 "Initial release" 2019-11-06 RCSB ##