data_1IT # _chem_comp.id 1IT _chem_comp.name DIBENZOFURAN _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-06 _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 168.191 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1IT _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 2YFJ _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 1IT C13 C13 C 0 1 Y N N -26.187 -33.873 -13.611 1.704 1.494 0.000 C13 1IT 1 1IT C1 C1 C 0 1 Y N N -26.211 -33.294 -12.347 0.738 0.493 -0.000 C1 1IT 2 1IT C12 C12 C 0 1 Y N N -25.445 -33.208 -14.593 3.040 1.153 0.000 C12 1IT 3 1IT C11 C11 C 0 1 Y N N -24.760 -32.018 -14.300 3.419 -0.179 0.000 C11 1IT 4 1IT C10 C10 C 0 1 Y N N -24.795 -31.455 -13.018 2.469 -1.179 0.000 C10 1IT 5 1IT C9 C9 C 0 1 Y N N -25.538 -32.122 -12.052 1.117 -0.856 -0.000 C9 1IT 6 1IT O8 O8 O 0 1 Y N N -25.738 -31.763 -10.675 0.000 -1.616 -0.000 O8 1IT 7 1IT C7 C7 C 0 1 Y N N -26.582 -32.792 -10.133 -1.117 -0.856 -0.000 C7 1IT 8 1IT C2 C2 C 0 1 Y N N -26.886 -33.727 -11.104 -0.738 0.493 -0.000 C2 1IT 9 1IT C6 C6 C 0 1 Y N N -27.070 -32.909 -8.837 -2.469 -1.179 0.000 C6 1IT 10 1IT C5 C5 C 0 1 Y N N -27.881 -34.014 -8.559 -3.419 -0.180 0.000 C5 1IT 11 1IT C4 C4 C 0 1 Y N N -28.186 -34.959 -9.550 -3.041 1.153 0.000 C4 1IT 12 1IT C3 C3 C 0 1 Y N N -27.690 -34.831 -10.852 -1.704 1.493 -0.000 C3 1IT 13 1IT H13 H13 H 0 1 N N N -26.715 -34.791 -13.824 1.409 2.533 -0.004 H13 1IT 14 1IT H12 H12 H 0 1 N N N -25.398 -33.616 -15.592 3.794 1.928 0.000 H12 1IT 15 1IT H11 H11 H 0 1 N N N -24.195 -31.527 -15.079 4.468 -0.438 0.000 H11 1IT 16 1IT H10 H10 H 0 1 N N N -24.267 -30.541 -12.790 2.776 -2.215 0.000 H10 1IT 17 1IT H6 H6 H 0 1 N N N -26.833 -32.178 -8.078 -2.776 -2.215 0.000 H6 1IT 18 1IT H3 H3 H 0 1 N N N -27.920 -35.553 -11.621 -1.409 2.532 0.000 H3 1IT 19 1IT H5 H5 H 0 1 N N N -28.280 -34.142 -7.563 -4.468 -0.438 -0.000 H5 1IT 20 1IT H4 H4 H 0 1 N N N -28.816 -35.801 -9.303 -3.794 1.927 0.000 H4 1IT 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 1IT C13 C1 SING Y N 1 1IT C13 C12 DOUB Y N 2 1IT C1 C9 DOUB Y N 3 1IT C1 C2 SING Y N 4 1IT C12 C11 SING Y N 5 1IT C11 C10 DOUB Y N 6 1IT C10 C9 SING Y N 7 1IT C9 O8 SING Y N 8 1IT O8 C7 SING Y N 9 1IT C7 C2 SING Y N 10 1IT C7 C6 DOUB Y N 11 1IT C2 C3 DOUB Y N 12 1IT C6 C5 SING Y N 13 1IT C5 C4 DOUB Y N 14 1IT C4 C3 SING Y N 15 1IT C13 H13 SING N N 16 1IT C12 H12 SING N N 17 1IT C11 H11 SING N N 18 1IT C10 H10 SING N N 19 1IT C6 H6 SING N N 20 1IT C3 H3 SING N N 21 1IT C5 H5 SING N N 22 1IT C4 H4 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 1IT SMILES ACDLabs 12.01 o2c1ccccc1c3c2cccc3 1IT SMILES_CANONICAL CACTVS 3.370 o1c2ccccc2c3ccccc13 1IT SMILES CACTVS 3.370 o1c2ccccc2c3ccccc13 1IT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)c3ccccc3o2" 1IT SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)c3ccccc3o2" 1IT InChI InChI 1.03 "InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H" 1IT InChIKey InChI 1.03 TXCDCPKCNAJMEE-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 1IT "SYSTEMATIC NAME" ACDLabs 12.01 "dibenzo[b,d]furan" 1IT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 dibenzofuran # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1IT "Create component" 2011-04-06 EBI 1IT "Modify aromatic_flag" 2011-06-04 RCSB 1IT "Modify descriptor" 2011-06-04 RCSB #