data_DBF # _chem_comp.id DBF _chem_comp.name "DIBENZOFURAN-4,6-DICARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H8 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-01-28 _chem_comp.pdbx_modified_date 2011-06-04 _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 256.210 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DBF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1DVU _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 DBF C1 C1 C 0 1 Y N N 19.001 41.483 5.328 -0.887 -0.000 3.435 C1 DBF 1 DBF C2 C2 C 0 1 Y N N 19.485 41.871 4.034 0.131 -0.000 2.481 C2 DBF 2 DBF C3 C3 C 0 1 Y N N 20.739 42.656 3.979 -0.194 0.007 1.115 C3 DBF 3 DBF C4 C4 C 0 1 Y N N 21.410 42.991 5.229 -1.543 0.003 0.738 C4 DBF 4 DBF C5 C5 C 0 1 Y N N 20.874 42.572 6.500 -2.543 0.003 1.703 C5 DBF 5 DBF C6 C6 C 0 1 Y N N 19.678 41.826 6.525 -2.211 0.001 3.044 C6 DBF 6 DBF O O O 0 1 Y N N 21.477 43.187 2.903 0.563 0.005 0.000 O DBF 7 DBF C7 C7 C 0 1 Y N N 23.721 44.584 2.877 0.131 -0.001 -2.481 C7 DBF 8 DBF C8 C8 C 0 1 Y N N 22.588 43.840 3.472 -0.194 0.001 -1.115 C8 DBF 9 DBF C9 C9 C 0 1 Y N N 22.526 43.706 4.923 -1.543 0.005 -0.738 C9 DBF 10 DBF C10 C10 C 0 1 Y N N 23.539 44.281 5.769 -2.543 -0.004 -1.703 C10 DBF 11 DBF C11 C11 C 0 1 Y N N 24.610 44.983 5.176 -2.211 -0.007 -3.044 C11 DBF 12 DBF C12 C12 C 0 1 Y N N 24.701 45.132 3.771 -0.887 -0.005 -3.435 C12 DBF 13 DBF O1 O1 O 0 1 N N N 19.090 41.785 1.661 2.427 -0.003 2.072 O1 DBF 14 DBF C13 C13 C 0 1 N N N 18.691 41.460 2.801 1.543 -0.003 2.905 C13 DBF 15 DBF O2 O2 O 0 1 N N N 17.627 40.790 2.917 1.852 -0.005 4.216 O2 DBF 16 DBF O3 O3 O 0 1 N N N 24.890 45.440 0.934 1.852 -0.000 -4.216 O3 DBF 17 DBF C14 C14 C 0 1 N N N 23.899 44.796 1.378 1.543 0.001 -2.905 C14 DBF 18 DBF O4 O4 O 0 1 N N N 23.059 44.332 0.578 2.427 0.005 -2.072 O4 DBF 19 DBF H1 H1 H 0 1 N N N 18.069 40.896 5.405 -0.637 -0.002 4.485 H1 DBF 20 DBF H5 H5 H 0 1 N N N 21.376 42.821 7.449 -3.581 0.005 1.404 H5 DBF 21 DBF H6 H6 H 0 1 N N N 19.265 41.505 7.496 -2.991 0.001 3.791 H6 DBF 22 DBF H10 H10 H 0 1 N N N 23.494 44.184 6.866 -3.581 -0.005 -1.404 H10 DBF 23 DBF H11 H11 H 0 1 N N N 25.389 45.422 5.821 -2.991 -0.011 -3.791 H11 DBF 24 DBF H12 H12 H 0 1 N N N 25.559 45.690 3.361 -0.637 -0.007 -4.485 H12 DBF 25 DBF HO2 HO2 H 0 1 N N N 17.131 40.533 2.147 2.778 -0.007 4.495 HO2 DBF 26 DBF HO3 HO3 H 0 1 N N N 25.000 45.572 0.000 2.778 0.000 -4.495 HO3 DBF 27 # 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 DBF C1 C2 DOUB Y N 1 DBF C1 C6 SING Y N 2 DBF C1 H1 SING N N 3 DBF C2 C3 SING Y N 4 DBF C2 C13 SING N N 5 DBF C3 C4 DOUB Y N 6 DBF C3 O SING Y N 7 DBF C4 C5 SING Y N 8 DBF C4 C9 SING Y N 9 DBF C5 C6 DOUB Y N 10 DBF C5 H5 SING N N 11 DBF C6 H6 SING N N 12 DBF O C8 SING Y N 13 DBF C7 C8 SING Y N 14 DBF C7 C12 DOUB Y N 15 DBF C7 C14 SING N N 16 DBF C8 C9 DOUB Y N 17 DBF C9 C10 SING Y N 18 DBF C10 C11 DOUB Y N 19 DBF C10 H10 SING N N 20 DBF C11 C12 SING Y N 21 DBF C11 H11 SING N N 22 DBF C12 H12 SING N N 23 DBF O1 C13 DOUB N N 24 DBF C13 O2 SING N N 25 DBF O2 HO2 SING N N 26 DBF O3 C14 SING N N 27 DBF O3 HO3 SING N N 28 DBF C14 O4 DOUB N N 29 # 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 DBF SMILES ACDLabs 10.04 "O=C(O)c3c2oc1c(cccc1c2ccc3)C(=O)O" DBF SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1cccc2c1oc3c(cccc23)C(O)=O" DBF SMILES CACTVS 3.341 "OC(=O)c1cccc2c1oc3c(cccc23)C(O)=O" DBF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c3cccc(c3oc2c(c1)C(=O)O)C(=O)O" DBF SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c3cccc(c3oc2c(c1)C(=O)O)C(=O)O" DBF InChI InChI 1.03 "InChI=1S/C14H8O5/c15-13(16)9-5-1-3-7-8-4-2-6-10(14(17)18)12(8)19-11(7)9/h1-6H,(H,15,16)(H,17,18)" DBF InChIKey InChI 1.03 HBBGSNOHAGNQRQ-UHFFFAOYSA-N # 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 DBF "SYSTEMATIC NAME" ACDLabs 10.04 "dibenzo[b,d]furan-4,6-dicarboxylic acid" DBF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "dibenzofuran-4,6-dicarboxylic 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 DBF "Create component" 2000-01-28 EBI DBF "Modify descriptor" 2011-06-04 RCSB #