data_OZG # _chem_comp.id OZG _chem_comp.name "[6-(3-methoxyphenoxy)-1-benzofuran-3-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-22 _chem_comp.pdbx_modified_date 2019-12-20 _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 298.290 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OZG _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 6PVY _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 OZG C10 C1 C 0 1 Y N N 19.997 -10.568 2.633 -0.115 -1.127 1.541 C10 OZG 1 OZG C13 C2 C 0 1 Y N N 20.392 -7.261 0.925 -3.391 -0.585 -0.351 C13 OZG 2 OZG C15 C3 C 0 1 N N N 21.347 -5.000 1.376 -4.448 1.487 0.451 C15 OZG 3 OZG C20 C4 C 0 1 Y N N 18.926 -8.706 0.845 -1.333 -1.389 -0.944 C20 OZG 4 OZG C21 C5 C 0 1 Y N N 18.243 -9.851 1.087 -0.008 -1.770 -0.779 C21 OZG 5 OZG C22 C6 C 0 1 Y N N 18.234 -12.425 4.532 2.503 0.211 0.035 C22 OZG 6 OZG C01 C7 C 0 1 N N N 17.874 -13.802 7.773 4.214 3.354 -0.747 C01 OZG 7 OZG C03 C8 C 0 1 Y N N 18.454 -13.355 5.536 3.489 1.162 -0.181 C03 OZG 8 OZG C04 C9 C 0 1 Y N N 18.613 -14.697 5.225 4.826 0.820 -0.030 C04 OZG 9 OZG C05 C10 C 0 1 Y N N 18.552 -15.113 3.911 5.175 -0.466 0.335 C05 OZG 10 OZG C06 C11 C 0 1 Y N N 18.334 -14.186 2.906 4.194 -1.415 0.551 C06 OZG 11 OZG C07 C12 C 0 1 Y N N 18.190 -12.840 3.205 2.856 -1.078 0.407 C07 OZG 12 OZG C09 C13 C 0 1 Y N N 18.741 -10.810 1.982 0.595 -1.639 0.459 C09 OZG 13 OZG C11 C14 C 0 1 Y N N 20.690 -9.363 2.362 -1.421 -0.752 1.396 C11 OZG 14 OZG C12 C15 C 0 1 Y N N 20.184 -8.438 1.489 -2.044 -0.879 0.155 C12 OZG 15 OZG C14 C16 C 0 1 N N N 21.663 -6.496 1.291 -4.547 -0.016 0.431 C14 OZG 16 OZG C18 C17 C 0 1 Y N N 19.628 -6.695 0.101 -3.385 -0.924 -1.647 C18 OZG 17 OZG O02 O1 O 0 1 N N N 18.518 -12.946 6.870 3.146 2.427 -0.541 O02 OZG 18 OZG O08 O2 O 0 1 N N N 17.946 -11.957 2.143 1.892 -2.012 0.620 O08 OZG 19 OZG O16 O3 O 0 1 N N N 21.110 -4.343 0.326 -3.532 2.040 -0.111 O16 OZG 20 OZG O17 O4 O 0 1 N N N 21.319 -4.419 2.493 -5.377 2.212 1.094 O17 OZG 21 OZG O19 O5 O 0 1 Y N N 18.589 -7.549 -0.058 -2.175 -1.396 -1.997 O19 OZG 22 OZG H101 H1 H 0 0 N N N 20.407 -11.294 3.319 0.368 -1.030 2.503 H101 OZG 23 OZG H211 H2 H 0 0 N N N 17.303 -10.028 0.585 0.551 -2.164 -1.615 H211 OZG 24 OZG H221 H3 H 0 0 N N N 18.097 -11.383 4.779 1.462 0.475 -0.082 H221 OZG 25 OZG H011 H4 H 0 0 N N N 17.975 -13.403 8.793 4.788 3.457 0.174 H011 OZG 26 OZG H012 H5 H 0 0 N N N 16.808 -13.875 7.512 4.863 2.989 -1.542 H012 OZG 27 OZG H013 H6 H 0 0 N N N 18.333 -14.800 7.723 3.803 4.324 -1.029 H013 OZG 28 OZG H041 H7 H 0 0 N N N 18.785 -15.417 6.012 5.594 1.561 -0.199 H041 OZG 29 OZG H051 H8 H 0 0 N N N 18.674 -16.158 3.667 6.215 -0.729 0.451 H051 OZG 30 OZG H061 H9 H 0 0 N N N 18.276 -14.515 1.879 4.470 -2.419 0.841 H061 OZG 31 OZG H111 H10 H 0 0 N N N 21.633 -9.171 2.852 -1.969 -0.360 2.240 H111 OZG 32 OZG H141 H11 H 0 0 N N N 22.037 -6.848 2.264 -5.484 -0.312 -0.040 H141 OZG 33 OZG H142 H12 H 0 0 N N N 22.429 -6.666 0.520 -4.517 -0.396 1.452 H142 OZG 34 OZG H181 H13 H 0 0 N N N 19.770 -5.736 -0.376 -4.229 -0.832 -2.313 H181 OZG 35 OZG H1 H14 H 0 1 N N N 21.107 -3.501 2.368 -5.271 3.173 1.080 H1 OZG 36 # # 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 OZG O19 C18 SING Y N 1 OZG O19 C20 SING Y N 2 OZG C18 C13 DOUB Y N 3 OZG O16 C15 DOUB N N 4 OZG C20 C21 DOUB Y N 5 OZG C20 C12 SING Y N 6 OZG C13 C14 SING N N 7 OZG C13 C12 SING Y N 8 OZG C21 C09 SING Y N 9 OZG C14 C15 SING N N 10 OZG C15 O17 SING N N 11 OZG C12 C11 DOUB Y N 12 OZG C09 O08 SING N N 13 OZG C09 C10 DOUB Y N 14 OZG O08 C07 SING N N 15 OZG C11 C10 SING Y N 16 OZG C06 C07 DOUB Y N 17 OZG C06 C05 SING Y N 18 OZG C07 C22 SING Y N 19 OZG C05 C04 DOUB Y N 20 OZG C22 C03 DOUB Y N 21 OZG C04 C03 SING Y N 22 OZG C03 O02 SING N N 23 OZG O02 C01 SING N N 24 OZG C10 H101 SING N N 25 OZG C21 H211 SING N N 26 OZG C22 H221 SING N N 27 OZG C01 H011 SING N N 28 OZG C01 H012 SING N N 29 OZG C01 H013 SING N N 30 OZG C04 H041 SING N N 31 OZG C05 H051 SING N N 32 OZG C06 H061 SING N N 33 OZG C11 H111 SING N N 34 OZG C14 H141 SING N N 35 OZG C14 H142 SING N N 36 OZG C18 H181 SING N N 37 OZG O17 H1 SING N N 38 # # 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 OZG SMILES ACDLabs 12.01 "c2c(cc1c(c(CC(O)=O)co1)c2)Oc3cc(OC)ccc3" OZG InChI InChI 1.03 "InChI=1S/C17H14O5/c1-20-12-3-2-4-13(8-12)22-14-5-6-15-11(7-17(18)19)10-21-16(15)9-14/h2-6,8-10H,7H2,1H3,(H,18,19)" OZG InChIKey InChI 1.03 UOSYUXUYPKFRGA-UHFFFAOYSA-N OZG SMILES_CANONICAL CACTVS 3.385 "COc1cccc(Oc2ccc3c(CC(O)=O)coc3c2)c1" OZG SMILES CACTVS 3.385 "COc1cccc(Oc2ccc3c(CC(O)=O)coc3c2)c1" OZG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1)Oc2ccc3c(c2)occ3CC(=O)O" OZG SMILES "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1)Oc2ccc3c(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 OZG "SYSTEMATIC NAME" ACDLabs 12.01 "[6-(3-methoxyphenoxy)-1-benzofuran-3-yl]acetic acid" OZG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[6-(3-methoxyphenoxy)-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 OZG "Create component" 2019-07-22 RCSB OZG "Initial release" 2019-12-25 RCSB ##