data_DEN # _chem_comp.id DEN _chem_comp.name INDENE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 116.160 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DEN _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 183L _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 DEN C1 C1 C 0 1 N N N 27.860 8.128 4.277 1.167 0.000 -1.647 C1 DEN 1 DEN C2 C2 C 0 1 N N N 28.328 8.019 2.898 -0.099 0.000 -2.471 C2 DEN 2 DEN C3 C3 C 0 1 N N N 27.809 6.754 2.339 -1.131 0.000 -1.645 C3 DEN 3 DEN C4 C4 C 0 1 Y N N 26.331 4.967 3.468 -1.394 0.000 0.963 C4 DEN 4 DEN C5 C5 C 0 1 Y N N 25.690 4.614 4.635 -0.712 0.000 2.162 C5 DEN 5 DEN C6 C6 C 0 1 Y N N 25.755 5.385 5.766 0.670 0.000 2.181 C6 DEN 6 DEN C7 C7 C 0 1 Y N N 26.440 6.571 5.740 1.381 0.000 0.992 C7 DEN 7 DEN C8 C8 C 0 1 Y N N 27.095 6.930 4.569 0.710 0.000 -0.208 C8 DEN 8 DEN C9 C9 C 0 1 Y N N 27.007 6.143 3.433 -0.685 0.000 -0.240 C9 DEN 9 DEN H11 1H1 H 0 1 N N N 28.685 8.306 5.004 1.753 -0.894 -1.856 H11 DEN 10 DEN H12 2H1 H 0 1 N N N 27.290 9.066 4.471 1.753 0.894 -1.856 H12 DEN 11 DEN H2 H2 H 0 1 N N N 28.958 8.757 2.374 -0.151 0.000 -3.550 H2 DEN 12 DEN H3 H3 H 0 1 N N N 27.982 6.353 1.326 -2.164 -0.000 -1.959 H3 DEN 13 DEN H4 H4 H 0 1 N N N 26.303 4.318 2.576 -2.474 0.000 0.955 H4 DEN 14 DEN H5 H5 H 0 1 N N N 25.103 3.680 4.664 -1.262 0.000 3.092 H5 DEN 15 DEN H6 H6 H 0 1 N N N 25.258 5.052 6.693 1.197 0.000 3.123 H6 DEN 16 DEN H7 H7 H 0 1 N N N 26.463 7.216 6.634 2.461 0.000 1.008 H7 DEN 17 # 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 DEN C1 C2 SING N N 1 DEN C1 C8 SING N N 2 DEN C1 H11 SING N N 3 DEN C1 H12 SING N N 4 DEN C2 C3 DOUB N N 5 DEN C2 H2 SING N N 6 DEN C3 C9 SING N N 7 DEN C3 H3 SING N N 8 DEN C4 C5 DOUB Y N 9 DEN C4 C9 SING Y N 10 DEN C4 H4 SING N N 11 DEN C5 C6 SING Y N 12 DEN C5 H5 SING N N 13 DEN C6 C7 DOUB Y N 14 DEN C6 H6 SING N N 15 DEN C7 C8 SING Y N 16 DEN C7 H7 SING N N 17 DEN C8 C9 DOUB Y N 18 # 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 DEN SMILES ACDLabs 10.04 c1cccc2c1C=CC2 DEN SMILES_CANONICAL CACTVS 3.341 C1C=Cc2ccccc12 DEN SMILES CACTVS 3.341 C1C=Cc2ccccc12 DEN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)CC=C2" DEN SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)CC=C2" DEN InChI InChI 1.03 "InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2" DEN InChIKey InChI 1.03 YBYIRNPNPLQARY-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 DEN "SYSTEMATIC NAME" ACDLabs 10.04 1H-indene DEN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1H-indene # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DEN "Create component" 1999-07-08 RCSB DEN "Modify descriptor" 2011-06-04 RCSB #