data_OVG # _chem_comp.id OVG _chem_comp.name "(6-butoxy-1-benzofuran-3-yl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 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 248.274 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OVG _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 6POH _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 OVG C12 C1 C 0 1 N N N 18.883 -12.492 4.363 -4.231 1.318 -0.233 C12 OVG 1 OVG C15 C2 C 0 1 Y N N 21.102 -10.543 3.521 -3.042 -1.817 0.083 C15 OVG 2 OVG C01 C3 C 0 1 N N N 22.995 -2.501 0.721 7.314 0.925 -0.160 C01 OVG 3 OVG C02 C4 C 0 1 N N N 21.471 -2.283 0.855 5.847 1.258 0.115 C02 OVG 4 OVG C03 C5 C 0 1 N N N 20.701 -3.582 1.217 4.980 0.036 -0.194 C03 OVG 5 OVG C04 C6 C 0 1 N N N 20.415 -4.509 -0.016 3.512 0.369 0.081 C04 OVG 6 OVG C06 C7 C 0 1 Y N N 20.891 -6.855 0.630 1.363 -0.644 -0.015 C06 OVG 7 OVG C07 C8 C 0 1 Y N N 19.612 -7.415 0.402 0.845 0.563 0.443 C07 OVG 8 OVG C08 C9 C 0 1 Y N N 19.191 -8.593 1.081 -0.500 0.707 0.642 C08 OVG 9 OVG C09 C10 C 0 1 Y N N 19.991 -9.278 2.001 -1.357 -0.362 0.383 C09 OVG 10 OVG C10 C11 C 0 1 Y N N 19.871 -10.494 2.865 -2.808 -0.559 0.479 C10 OVG 11 OVG C11 C12 C 0 1 N N N 18.789 -11.498 3.086 -3.831 0.451 0.933 C11 OVG 12 OVG C17 C13 C 0 1 Y N N 21.268 -8.702 2.214 -0.842 -1.584 -0.081 C17 OVG 13 OVG C18 C14 C 0 1 Y N N 21.728 -7.520 1.556 0.526 -1.715 -0.278 C18 OVG 14 OVG O05 O1 O 0 1 N N N 21.298 -5.680 -0.053 2.702 -0.773 -0.208 O05 OVG 15 OVG O13 O2 O 0 1 N N N 19.829 -13.329 4.367 -3.737 1.135 -1.320 O13 OVG 16 OVG O14 O3 O 0 1 N N N 18.039 -12.422 5.307 -5.141 2.291 -0.065 O14 OVG 17 OVG O16 O4 O 0 1 Y N N 21.925 -9.479 3.133 -1.885 -2.422 -0.243 O16 OVG 18 OVG H1 H1 H 0 1 N N N 21.383 -11.303 4.235 -4.016 -2.280 0.037 H1 OVG 19 OVG H2 H2 H 0 1 N N N 23.481 -1.548 0.465 7.622 0.092 0.472 H2 OVG 20 OVG H3 H3 H 0 1 N N N 23.397 -2.873 1.675 7.435 0.650 -1.208 H3 OVG 21 OVG H4 H4 H 0 1 N N N 23.192 -3.238 -0.072 7.932 1.796 0.060 H4 OVG 22 OVG H5 H5 H 0 1 N N N 21.292 -1.538 1.644 5.726 1.533 1.163 H5 OVG 23 OVG H6 H6 H 0 1 N N N 21.086 -1.903 -0.103 5.538 2.091 -0.517 H6 OVG 24 OVG H7 H7 H 0 1 N N N 19.739 -3.301 1.671 5.100 -0.239 -1.242 H7 OVG 25 OVG H8 H8 H 0 1 N N N 21.299 -4.148 1.946 5.288 -0.797 0.438 H8 OVG 26 OVG H9 H9 H 0 1 N N N 20.562 -3.926 -0.937 3.392 0.644 1.128 H9 OVG 27 OVG H10 H10 H 0 1 N N N 19.372 -4.855 0.037 3.204 1.202 -0.551 H10 OVG 28 OVG H11 H11 H 0 1 N N N 18.943 -6.940 -0.300 1.509 1.391 0.644 H11 OVG 29 OVG H12 H12 H 0 1 N N N 18.203 -8.978 0.875 -0.898 1.645 0.999 H12 OVG 30 OVG H13 H13 H 0 1 N N N 17.846 -10.939 3.182 -3.403 1.074 1.718 H13 OVG 31 OVG H14 H14 H 0 1 N N N 18.750 -12.131 2.188 -4.708 -0.068 1.317 H14 OVG 32 OVG H15 H15 H 0 1 N N N 22.715 -7.134 1.766 0.936 -2.648 -0.634 H15 OVG 33 OVG H16 H16 H 0 1 N N N 18.245 -13.075 5.966 -5.369 2.818 -0.842 H16 OVG 34 # # 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 OVG O05 C04 SING N N 1 OVG O05 C06 SING N N 2 OVG C04 C03 SING N N 3 OVG C07 C06 DOUB Y N 4 OVG C07 C08 SING Y N 5 OVG C06 C18 SING Y N 6 OVG C01 C02 SING N N 7 OVG C02 C03 SING N N 8 OVG C08 C09 DOUB Y N 9 OVG C18 C17 DOUB Y N 10 OVG C09 C17 SING Y N 11 OVG C09 C10 SING Y N 12 OVG C17 O16 SING Y N 13 OVG C10 C11 SING N N 14 OVG C10 C15 DOUB Y N 15 OVG C11 C12 SING N N 16 OVG O16 C15 SING Y N 17 OVG C12 O13 DOUB N N 18 OVG C12 O14 SING N N 19 OVG C15 H1 SING N N 20 OVG C01 H2 SING N N 21 OVG C01 H3 SING N N 22 OVG C01 H4 SING N N 23 OVG C02 H5 SING N N 24 OVG C02 H6 SING N N 25 OVG C03 H7 SING N N 26 OVG C03 H8 SING N N 27 OVG C04 H9 SING N N 28 OVG C04 H10 SING N N 29 OVG C07 H11 SING N N 30 OVG C08 H12 SING N N 31 OVG C11 H13 SING N N 32 OVG C11 H14 SING N N 33 OVG C18 H15 SING N N 34 OVG O14 H16 SING N N 35 # # 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 OVG SMILES ACDLabs 12.01 "C(=O)(O)Cc2coc1c2ccc(c1)OCCCC" OVG InChI InChI 1.03 "InChI=1S/C14H16O4/c1-2-3-6-17-11-4-5-12-10(7-14(15)16)9-18-13(12)8-11/h4-5,8-9H,2-3,6-7H2,1H3,(H,15,16)" OVG InChIKey InChI 1.03 SZOTYOZQWWESFH-UHFFFAOYSA-N OVG SMILES_CANONICAL CACTVS 3.385 "CCCCOc1ccc2c(CC(O)=O)coc2c1" OVG SMILES CACTVS 3.385 "CCCCOc1ccc2c(CC(O)=O)coc2c1" OVG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCOc1ccc2c(c1)occ2CC(=O)O" OVG SMILES "OpenEye OEToolkits" 2.0.7 "CCCCOc1ccc2c(c1)occ2CC(=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 OVG "SYSTEMATIC NAME" ACDLabs 12.01 "(6-butoxy-1-benzofuran-3-yl)acetic acid" OVG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(6-butoxy-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 OVG "Create component" 2019-07-09 RCSB OVG "Initial release" 2019-11-06 RCSB ##