data_EBF # _chem_comp.id EBF _chem_comp.name 7-methoxychromen-2-one _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-06 _chem_comp.pdbx_modified_date 2020-02-07 _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 176.169 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EBF _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 6JF0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 EBF O1 O1 O 0 1 N N N 34.658 -10.838 39.711 -3.769 1.156 0.002 O1 EBF 1 EBF C6 C1 C 0 1 N N N 35.734 -10.569 40.277 -2.749 0.490 0.002 C6 EBF 2 EBF C7 C2 C 0 1 N N N 36.202 -9.249 40.260 -2.849 -0.917 -0.000 C7 EBF 3 EBF C8 C3 C 0 1 N N N 37.353 -8.874 41.045 -1.720 -1.673 -0.001 C8 EBF 4 EBF C4 C4 C 0 1 Y N N 38.076 -9.914 41.635 -0.427 -0.987 0.000 C4 EBF 5 EBF C5 C5 C 0 1 Y N N 39.355 -9.676 42.184 0.772 -1.709 -0.001 C5 EBF 6 EBF C C6 C 0 1 Y N N 40.044 -10.726 42.792 1.964 -1.045 0.000 C EBF 7 EBF O O2 O 0 1 N N N 36.420 -11.588 40.888 -1.561 1.113 -0.002 O EBF 8 EBF C3 C7 C 0 1 Y N N 37.605 -11.326 41.512 -0.402 0.420 0.002 C3 EBF 9 EBF C2 C8 C 0 1 Y N N 38.323 -12.336 42.130 0.818 1.079 -0.002 C2 EBF 10 EBF C1 C9 C 0 1 Y N N 39.534 -12.030 42.766 1.995 0.349 0.002 C1 EBF 11 EBF O2 O3 O 0 1 N N N 40.238 -13.036 43.372 3.189 0.995 -0.002 O2 EBF 12 EBF C9 C10 C 0 1 N N N 40.912 -14.010 42.565 4.366 0.185 0.002 C9 EBF 13 EBF H1 H1 H 0 1 N N N 35.699 -8.508 39.656 -3.819 -1.391 -0.001 H1 EBF 14 EBF H2 H2 H 0 1 N N N 37.641 -7.841 41.170 -1.776 -2.752 -0.002 H2 EBF 15 EBF H3 H3 H 0 1 N N N 39.795 -8.691 42.134 0.754 -2.789 -0.002 H3 EBF 16 EBF H4 H4 H 0 1 N N N 40.983 -10.531 43.289 2.889 -1.602 -0.000 H4 EBF 17 EBF H5 H5 H 0 1 N N N 37.953 -13.351 42.122 0.851 2.159 -0.009 H5 EBF 18 EBF H6 H6 H 0 1 N N N 41.422 -14.736 43.215 5.248 0.825 -0.002 H6 EBF 19 EBF H7 H7 H 0 1 N N N 40.179 -14.534 41.934 4.374 -0.439 0.896 H7 EBF 20 EBF H8 H8 H 0 1 N N N 41.653 -13.507 41.926 4.373 -0.450 -0.883 H8 EBF 21 # # 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 EBF O1 C6 DOUB N N 1 EBF C7 C6 SING N N 2 EBF C7 C8 DOUB N N 3 EBF C6 O SING N N 4 EBF O C3 SING N N 5 EBF C8 C4 SING N N 6 EBF C3 C4 DOUB Y N 7 EBF C3 C2 SING Y N 8 EBF C4 C5 SING Y N 9 EBF C2 C1 DOUB Y N 10 EBF C5 C DOUB Y N 11 EBF C9 O2 SING N N 12 EBF C1 C SING Y N 13 EBF C1 O2 SING N N 14 EBF C7 H1 SING N N 15 EBF C8 H2 SING N N 16 EBF C5 H3 SING N N 17 EBF C H4 SING N N 18 EBF C2 H5 SING N N 19 EBF C9 H6 SING N N 20 EBF C9 H7 SING N N 21 EBF C9 H8 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 EBF InChI InChI 1.03 "InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3" EBF InChIKey InChI 1.03 LIIALPBMIOVAHH-UHFFFAOYSA-N EBF SMILES_CANONICAL CACTVS 3.385 "COc1ccc2C=CC(=O)Oc2c1" EBF SMILES CACTVS 3.385 "COc1ccc2C=CC(=O)Oc2c1" EBF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(c1)OC(=O)C=C2" EBF SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(c1)OC(=O)C=C2" # _pdbx_chem_comp_identifier.comp_id EBF _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier 7-methoxychromen-2-one # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EBF "Create component" 2019-12-06 PDBJ EBF "Initial release" 2020-02-12 RCSB ##