data_B7S # _chem_comp.id B7S _chem_comp.name 5,7-dihydroxy-4H-1-benzopyran-4-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-04 _chem_comp.pdbx_modified_date 2018-08-03 _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 178.142 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B7S _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 5WP1 _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 B7S C10 C1 C 0 1 N N N -16.164 13.915 41.907 1.842 0.534 -0.009 C10 B7S 1 B7S C01 C2 C 0 1 N N N -15.182 15.016 41.972 2.711 -0.591 0.011 C01 B7S 2 B7S C02 C3 C 0 1 N N N -13.939 14.775 41.572 2.192 -1.831 0.018 C02 B7S 3 B7S C04 C4 C 0 1 Y N N -14.362 12.450 41.164 -0.036 -1.071 -0.001 C04 B7S 4 B7S C05 C5 C 0 1 Y N N -13.892 11.207 40.721 -1.394 -1.350 -0.013 C05 B7S 5 B7S C06 C6 C 0 1 Y N N -14.765 10.124 40.568 -2.314 -0.313 -0.020 C06 B7S 6 B7S C07 C7 C 0 1 Y N N -16.123 10.241 40.846 -1.890 1.012 -0.015 C07 B7S 7 B7S C08 C8 C 0 1 Y N N -16.583 11.484 41.286 -0.540 1.310 -0.022 C08 B7S 8 B7S C09 C9 C 0 1 Y N N -15.716 12.597 41.448 0.395 0.267 -0.015 C09 B7S 9 B7S O03 O1 O 0 1 N N N -13.491 13.517 41.313 0.875 -2.066 0.006 O03 B7S 10 B7S O11 O2 O 0 1 N N N -17.313 14.126 42.232 2.278 1.673 -0.015 O11 B7S 11 B7S O12 O3 O 0 1 N N N -17.876 11.669 41.568 -0.125 2.601 -0.019 O12 B7S 12 B7S O13 O4 O 0 1 N N N -14.302 8.938 40.143 -3.642 -0.593 -0.031 O13 B7S 13 B7S H011 H1 H 0 0 N N N -15.467 15.992 42.336 3.782 -0.450 0.021 H011 B7S 14 B7S H021 H2 H 0 0 N N N -13.261 15.606 41.448 2.868 -2.674 0.033 H021 B7S 15 B7S H051 H3 H 0 0 N N N -12.843 11.083 40.495 -1.736 -2.374 -0.016 H051 B7S 16 B7S H071 H4 H 0 0 N N N -16.795 9.404 40.726 -2.618 1.810 -0.021 H071 B7S 17 B7S H121 H5 H 0 0 N N N -18.011 12.560 41.868 0.001 2.971 0.866 H121 B7S 18 B7S H131 H6 H 0 0 N N N -15.019 8.317 40.094 -4.035 -0.675 0.849 H131 B7S 19 # 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 B7S O13 C06 SING N N 1 B7S C06 C05 DOUB Y N 2 B7S C06 C07 SING Y N 3 B7S C05 C04 SING Y N 4 B7S C07 C08 DOUB Y N 5 B7S C04 O03 SING N N 6 B7S C04 C09 DOUB Y N 7 B7S C08 C09 SING Y N 8 B7S C08 O12 SING N N 9 B7S O03 C02 SING N N 10 B7S C09 C10 SING N N 11 B7S C02 C01 DOUB N N 12 B7S C10 C01 SING N N 13 B7S C10 O11 DOUB N N 14 B7S C01 H011 SING N N 15 B7S C02 H021 SING N N 16 B7S C05 H051 SING N N 17 B7S C07 H071 SING N N 18 B7S O12 H121 SING N N 19 B7S O13 H131 SING N N 20 # 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 B7S SMILES ACDLabs 12.01 "C1(C=COc2c1c(cc(c2)O)O)=O" B7S InChI InChI 1.03 "InChI=1S/C9H6O4/c10-5-3-7(12)9-6(11)1-2-13-8(9)4-5/h1-4,10,12H" B7S InChIKey InChI 1.03 NYCXYKOXLNBYID-UHFFFAOYSA-N B7S SMILES_CANONICAL CACTVS 3.385 "Oc1cc(O)c2C(=O)C=COc2c1" B7S SMILES CACTVS 3.385 "Oc1cc(O)c2C(=O)C=COc2c1" B7S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cc2c(c1O)C(=O)C=CO2)O" B7S SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cc2c(c1O)C(=O)C=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 B7S "SYSTEMATIC NAME" ACDLabs 12.01 5,7-dihydroxy-4H-1-benzopyran-4-one B7S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5,7-bis(oxidanyl)chromen-4-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 B7S "Create component" 2017-08-04 RCSB B7S "Initial release" 2018-08-08 RCSB #