data_OVJ # _chem_comp.id OVJ _chem_comp.name "{6-[(4-methoxyphenyl)amino]-1-benzofuran-3-yl}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-09 _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 297.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OVJ _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 6POQ _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 OVJ C12 C1 C 0 1 Y N N 18.965 -11.700 3.227 -2.686 -0.793 0.387 C12 OVJ 1 OVJ C13 C2 C 0 1 Y N N 19.948 -11.478 4.202 -2.626 0.033 -0.728 C13 OVJ 2 OVJ C15 C3 C 0 1 Y N N 19.126 -13.279 5.570 -4.896 0.705 -0.346 C15 OVJ 3 OVJ C20 C4 C 0 1 Y N N 18.998 -8.838 0.675 -0.005 0.225 0.299 C20 OVJ 4 OVJ C21 C5 C 0 1 Y N N 19.674 -7.717 0.204 1.247 0.648 -0.051 C21 OVJ 5 OVJ C22 C6 C 0 1 Y N N 20.978 -7.483 0.589 2.245 -0.288 -0.317 C22 OVJ 6 OVJ C02 C7 C 0 1 N N N 21.628 -3.958 0.283 4.994 1.564 0.375 C02 OVJ 7 OVJ C04 C8 C 0 1 N N N 22.010 -5.264 -0.483 4.453 1.064 -0.939 C04 OVJ 8 OVJ C05 C9 C 0 1 Y N N 22.012 -6.485 0.340 3.658 -0.196 -0.708 C05 OVJ 9 OVJ C06 C10 C 0 1 Y N N 23.082 -6.908 1.083 4.098 -1.456 -0.817 C06 OVJ 10 OVJ C08 C11 C 0 1 Y N N 21.549 -8.438 1.479 1.970 -1.663 -0.228 C08 OVJ 11 OVJ C09 C12 C 0 1 Y N N 20.905 -9.559 1.957 0.694 -2.078 0.128 C09 OVJ 12 OVJ C10 C13 C 0 1 Y N N 19.589 -9.778 1.567 -0.288 -1.136 0.390 C10 OVJ 13 OVJ C14 C14 C 0 1 Y N N 20.028 -12.246 5.356 -3.729 0.780 -1.093 C14 OVJ 14 OVJ C17 C15 C 0 1 N N N 18.747 -13.320 7.824 -7.149 1.316 0.108 C17 OVJ 15 OVJ C18 C16 C 0 1 Y N N 18.139 -13.530 4.635 -4.956 -0.120 0.767 C18 OVJ 16 OVJ C19 C17 C 0 1 Y N N 18.068 -12.748 3.486 -3.854 -0.867 1.134 C19 OVJ 17 OVJ N11 N1 N 0 1 N N N 18.848 -10.933 2.029 -1.571 -1.555 0.754 N11 OVJ 18 OVJ O01 O1 O 0 1 N N N 20.448 -3.862 0.674 5.738 2.681 0.413 O01 OVJ 19 OVJ O03 O2 O 0 1 N N N 22.539 -3.113 0.448 4.759 0.960 1.395 O03 OVJ 20 OVJ O07 O3 O 0 1 Y N N 22.829 -8.090 1.784 3.106 -2.320 -0.535 O07 OVJ 21 OVJ O16 O4 O 0 1 N N N 19.191 -14.030 6.697 -5.981 1.441 -0.706 O16 OVJ 22 OVJ H1 H1 H 0 1 N N N 20.665 -10.685 4.051 -1.718 0.092 -1.309 H1 OVJ 23 OVJ H2 H2 H 0 1 N N N 17.981 -9.003 0.350 -0.777 0.950 0.509 H2 OVJ 24 OVJ H3 H3 H 0 1 N N N 19.177 -7.029 -0.464 1.462 1.704 -0.121 H3 OVJ 25 OVJ H4 H4 H 0 1 N N N 21.288 -5.404 -1.301 3.808 1.824 -1.380 H4 OVJ 26 OVJ H5 H5 H 0 1 N N N 23.018 -5.132 -0.902 5.280 0.852 -1.616 H5 OVJ 27 OVJ H6 H6 H 0 1 N N N 24.024 -6.382 1.123 5.104 -1.738 -1.092 H6 OVJ 28 OVJ H7 H7 H 0 1 N N N 21.410 -10.249 2.617 0.468 -3.132 0.201 H7 OVJ 29 OVJ H8 H8 H 0 1 N N N 20.794 -12.039 6.089 -3.683 1.423 -1.959 H8 OVJ 30 OVJ H9 H9 H 0 1 N N N 18.816 -13.963 8.714 -7.938 1.954 -0.289 H9 OVJ 31 OVJ H10 H10 H 0 1 N N N 19.375 -12.429 7.967 -7.484 0.279 0.104 H10 OVJ 32 OVJ H11 H11 H 0 1 N N N 17.702 -13.012 7.675 -6.915 1.619 1.128 H11 OVJ 33 OVJ H12 H12 H 0 1 N N N 17.428 -14.327 4.795 -5.865 -0.177 1.348 H12 OVJ 34 OVJ H13 H13 H 0 1 N N N 17.292 -12.956 2.765 -3.902 -1.510 2.000 H13 OVJ 35 OVJ H14 H14 H 0 1 N N N 18.134 -11.246 1.403 -1.688 -2.373 1.261 H14 OVJ 36 OVJ H15 H15 H 0 1 N N N 20.331 -3.036 1.128 6.063 2.962 1.279 H15 OVJ 37 # # 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 OVJ C04 C02 SING N N 1 OVJ C04 C05 SING N N 2 OVJ C21 C22 DOUB Y N 3 OVJ C21 C20 SING Y N 4 OVJ C02 O03 DOUB N N 5 OVJ C02 O01 SING N N 6 OVJ C05 C22 SING Y N 7 OVJ C05 C06 DOUB Y N 8 OVJ C22 C08 SING Y N 9 OVJ C20 C10 DOUB Y N 10 OVJ C06 O07 SING Y N 11 OVJ C08 O07 SING Y N 12 OVJ C08 C09 DOUB Y N 13 OVJ C10 C09 SING Y N 14 OVJ C10 N11 SING N N 15 OVJ N11 C12 SING N N 16 OVJ C12 C19 DOUB Y N 17 OVJ C12 C13 SING Y N 18 OVJ C19 C18 SING Y N 19 OVJ C13 C14 DOUB Y N 20 OVJ C18 C15 DOUB Y N 21 OVJ C14 C15 SING Y N 22 OVJ C15 O16 SING N N 23 OVJ O16 C17 SING N N 24 OVJ C13 H1 SING N N 25 OVJ C20 H2 SING N N 26 OVJ C21 H3 SING N N 27 OVJ C04 H4 SING N N 28 OVJ C04 H5 SING N N 29 OVJ C06 H6 SING N N 30 OVJ C09 H7 SING N N 31 OVJ C14 H8 SING N N 32 OVJ C17 H9 SING N N 33 OVJ C17 H10 SING N N 34 OVJ C17 H11 SING N N 35 OVJ C18 H12 SING N N 36 OVJ C19 H13 SING N N 37 OVJ N11 H14 SING N N 38 OVJ O01 H15 SING N N 39 # # 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 OVJ SMILES ACDLabs 12.01 "c1(ccc(OC)cc1)Nc3ccc2c(occ2CC(=O)O)c3" OVJ InChI InChI 1.03 "InChI=1S/C17H15NO4/c1-21-14-5-2-12(3-6-14)18-13-4-7-15-11(8-17(19)20)10-22-16(15)9-13/h2-7,9-10,18H,8H2,1H3,(H,19,20)" OVJ InChIKey InChI 1.03 MFCXHNGDMBSNNX-UHFFFAOYSA-N OVJ SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Nc2ccc3c(CC(O)=O)coc3c2)cc1" OVJ SMILES CACTVS 3.385 "COc1ccc(Nc2ccc3c(CC(O)=O)coc3c2)cc1" OVJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)Nc2ccc3c(c2)occ3CC(=O)O" OVJ SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)Nc2ccc3c(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 OVJ "SYSTEMATIC NAME" ACDLabs 12.01 "{6-[(4-methoxyphenyl)amino]-1-benzofuran-3-yl}acetic acid" OVJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[6-[(4-methoxyphenyl)amino]-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 OVJ "Create component" 2019-07-09 RCSB OVJ "Initial release" 2019-11-06 RCSB ##