data_AYW # _chem_comp.id AYW _chem_comp.name 4-methyl-6-oxidanyl-1-benzofuran-3-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-31 _chem_comp.pdbx_modified_date 2018-07-13 _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 164.158 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AYW _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 5OWB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 AYW CAA C1 C 0 1 N N N -9.539 13.650 3.092 -0.245 2.695 -0.002 CAA AYW 1 AYW CAD C2 C 0 1 Y N N -9.472 12.764 5.298 1.665 1.100 -0.015 CAD AYW 2 AYW CAE C3 C 0 1 Y N N -7.644 11.382 5.949 1.340 -1.290 -0.021 CAE AYW 3 AYW CAF C4 C 0 1 N N N -5.899 11.228 2.900 -2.309 -1.380 0.009 CAF AYW 4 AYW CAH C5 C 0 1 N N N -6.921 12.166 2.718 -2.019 0.106 0.008 CAH AYW 5 AYW CAI C6 C 0 1 Y N N -8.842 12.007 6.265 2.184 -0.191 -0.019 CAI AYW 6 AYW CAJ C7 C 0 1 Y N N -8.878 12.873 4.051 0.314 1.296 -0.007 CAJ AYW 7 AYW CAK C8 C 0 1 Y N N -7.103 11.494 4.734 -0.038 -1.111 -0.006 CAK AYW 8 AYW CAL C9 C 0 1 Y N N -7.716 12.235 3.794 -0.553 0.196 -0.002 CAL AYW 9 AYW OAB O1 O 0 1 N N N -7.040 12.837 1.690 -2.819 1.019 0.013 OAB AYW 10 AYW OAC O2 O 0 1 N N N -9.391 11.881 7.506 3.529 -0.376 -0.021 OAC AYW 11 AYW OAG O3 O 0 1 N N N -5.931 10.942 4.298 -1.036 -2.026 -0.004 OAG AYW 12 AYW H1 H1 H 0 1 N N N -10.236 13.017 2.523 -0.386 3.033 -1.029 H1 AYW 13 AYW H2 H2 H 0 1 N N N -10.099 14.453 3.594 -1.203 2.702 0.517 H2 AYW 14 AYW H3 H3 H 0 1 N N N -8.801 14.091 2.406 0.450 3.362 0.508 H3 AYW 15 AYW H4 H4 H 0 1 N N N -10.408 13.261 5.509 2.332 1.950 -0.014 H4 AYW 16 AYW H5 H5 H 0 1 N N N -7.139 10.793 6.701 1.753 -2.288 -0.024 H5 AYW 17 AYW H6 H6 H 0 1 N N N -6.094 10.319 2.311 -2.863 -1.659 0.905 H6 AYW 18 AYW H7 H7 H 0 1 N N N -4.926 11.651 2.610 -2.876 -1.649 -0.882 H7 AYW 19 AYW H8 H8 H 0 1 N N N -8.834 11.331 8.045 3.920 -0.432 0.861 H8 AYW 20 # 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 AYW OAB CAH DOUB N N 1 AYW CAH CAF SING N N 2 AYW CAH CAL SING N N 3 AYW CAF OAG SING N N 4 AYW CAA CAJ SING N N 5 AYW CAL CAJ DOUB Y N 6 AYW CAL CAK SING Y N 7 AYW CAJ CAD SING Y N 8 AYW OAG CAK SING N N 9 AYW CAK CAE DOUB Y N 10 AYW CAD CAI DOUB Y N 11 AYW CAE CAI SING Y N 12 AYW CAI OAC SING N N 13 AYW CAA H1 SING N N 14 AYW CAA H2 SING N N 15 AYW CAA H3 SING N N 16 AYW CAD H4 SING N N 17 AYW CAE H5 SING N N 18 AYW CAF H6 SING N N 19 AYW CAF H7 SING N N 20 AYW OAC H8 SING N N 21 # 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 AYW InChI InChI 1.03 "InChI=1S/C9H8O3/c1-5-2-6(10)3-8-9(5)7(11)4-12-8/h2-3,10H,4H2,1H3" AYW InChIKey InChI 1.03 JANZWCJQQFVOPT-UHFFFAOYSA-N AYW SMILES_CANONICAL CACTVS 3.385 "Cc1cc(O)cc2OCC(=O)c12" AYW SMILES CACTVS 3.385 "Cc1cc(O)cc2OCC(=O)c12" AYW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc2c1C(=O)CO2)O" AYW SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc2c1C(=O)CO2)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 AYW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 4-methyl-6-oxidanyl-1-benzofuran-3-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 AYW "Create component" 2017-08-31 EBI AYW "Initial release" 2018-07-18 RCSB #