data_8B6 # _chem_comp.id 8B6 _chem_comp.name "4-oxidanylfuro[3,2-g]chromen-7-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-30 _chem_comp.pdbx_modified_date 2018-05-18 _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 202.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8B6 _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 5XOH _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 8B6 C4 C1 C 0 1 N N N 50.289 9.712 76.498 2.957 0.964 -0.016 C4 8B6 1 8B6 C5 C2 C 0 1 N N N 50.883 8.681 77.233 3.059 -0.442 0.003 C5 8B6 2 8B6 CA C3 C 0 1 Y N N 47.797 3.961 73.168 -3.848 -0.622 -0.001 CA 8B6 3 8B6 O O1 O 0 1 N N N 51.718 9.009 78.309 4.163 -0.956 0.013 O 8B6 4 8B6 CB C4 C 0 1 Y N N 47.511 5.297 72.836 -3.295 0.598 0.001 CB 8B6 5 8B6 CG C5 C 0 1 Y N N 48.257 6.103 73.809 -1.841 0.387 0.001 CG 8B6 6 8B6 CD1 C6 C 0 1 Y N N 48.421 7.491 74.054 -0.738 1.240 -0.013 CD1 8B6 7 8B6 CD2 C7 C 0 1 Y N N 48.903 5.177 74.612 -1.662 -1.008 -0.002 CD2 8B6 8 8B6 CE1 C8 C 0 1 Y N N 49.256 7.937 75.133 0.550 0.691 -0.008 CE1 8B6 9 8B6 CE2 C9 C 0 1 Y N N 49.730 5.617 75.682 -0.379 -1.543 0.003 CE2 8B6 10 8B6 CZ C10 C 0 1 Y N N 49.896 7.020 75.929 0.723 -0.710 0.000 CZ 8B6 11 8B6 OH O2 O 0 1 N N N 50.684 7.416 76.947 1.972 -1.229 0.010 OH 8B6 12 8B6 C3 C11 C 0 1 N N N 49.438 9.359 75.401 1.733 1.553 -0.021 C3 8B6 13 8B6 O1 O3 O 0 1 N N N 47.768 8.427 73.241 -0.911 2.586 -0.031 O1 8B6 14 8B6 O4 O4 O 0 1 Y N N 48.602 3.938 74.197 -2.890 -1.566 -0.003 O4 8B6 15 8B6 H1 H1 H 0 1 N N N 50.467 10.747 76.751 3.850 1.571 -0.021 H1 8B6 16 8B6 H2 H2 H 0 1 N N N 47.413 3.092 72.654 -4.909 -0.819 -0.001 H2 8B6 17 8B6 H3 H3 H 0 1 N N N 46.878 5.653 72.037 -3.813 1.545 0.002 H3 8B6 18 8B6 H4 H4 H 0 1 N N N 50.233 4.895 76.308 -0.243 -2.615 0.001 H4 8B6 19 8B6 H5 H5 H 0 1 N N N 48.953 10.113 74.799 1.635 2.628 -0.027 H5 8B6 20 8B6 H6 H6 H 0 1 N N N 47.980 9.305 73.535 -0.959 2.988 0.847 H6 8B6 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 8B6 CB CA DOUB Y N 1 8B6 CB CG SING Y N 2 8B6 CA O4 SING Y N 3 8B6 O1 CD1 SING N N 4 8B6 CG CD1 SING Y N 5 8B6 CG CD2 DOUB Y N 6 8B6 CD1 CE1 DOUB Y N 7 8B6 O4 CD2 SING Y N 8 8B6 CD2 CE2 SING Y N 9 8B6 CE1 C3 SING N N 10 8B6 CE1 CZ SING Y N 11 8B6 C3 C4 DOUB N N 12 8B6 CE2 CZ DOUB Y N 13 8B6 CZ OH SING N N 14 8B6 C4 C5 SING N N 15 8B6 OH C5 SING N N 16 8B6 C5 O DOUB N N 17 8B6 C4 H1 SING N N 18 8B6 CA H2 SING N N 19 8B6 CB H3 SING N N 20 8B6 CE2 H4 SING N N 21 8B6 C3 H5 SING N N 22 8B6 O1 H6 SING N N 23 # 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 8B6 InChI InChI 1.03 "InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H" 8B6 InChIKey InChI 1.03 GIJHDGJRTUSBJR-UHFFFAOYSA-N 8B6 SMILES_CANONICAL CACTVS 3.385 "Oc1c2ccoc2cc3OC(=O)C=Cc13" 8B6 SMILES CACTVS 3.385 "Oc1c2ccoc2cc3OC(=O)C=Cc13" 8B6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1coc2c1c(c3c(c2)OC(=O)C=C3)O" 8B6 SMILES "OpenEye OEToolkits" 2.0.6 "c1coc2c1c(c3c(c2)OC(=O)C=C3)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 8B6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-oxidanylfuro[3,2-g]chromen-7-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 8B6 "Create component" 2017-05-30 PDBJ 8B6 "Initial release" 2018-05-23 RCSB #