data_9FL # _chem_comp.id 9FL _chem_comp.name 9H-fluorene _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-31 _chem_comp.pdbx_modified_date 2014-03-21 _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 166.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9FL _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 4NBE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 9FL C9 C9 C 0 1 N N N 46.722 0.576 23.042 -0.000 1.801 -0.000 C9 9FL 1 9FL C8A C8A C 0 1 Y N N 46.945 -0.663 22.456 1.206 0.894 -0.000 C8A 9FL 2 9FL C8 C8 C 0 1 Y N N 47.945 -1.086 21.685 2.560 1.153 0.000 C8 9FL 3 9FL C7 C7 C 0 1 Y N N 47.991 -2.403 21.242 3.465 0.107 0.001 C7 9FL 4 9FL C6 C6 C 0 1 Y N N 46.963 -3.257 21.622 3.014 -1.201 0.000 C6 9FL 5 9FL C5 C5 C 0 1 Y N N 45.945 -2.751 22.421 1.661 -1.469 -0.001 C5 9FL 6 9FL C4B C4B C 0 1 Y N N 45.956 -1.479 22.816 0.742 -0.419 -0.000 C4B 9FL 7 9FL C4A C4A C 0 1 Y N N 45.075 -0.801 23.547 -0.742 -0.419 -0.000 C4A 9FL 8 9FL C9A C9A C 0 1 Y N N 45.498 0.455 23.688 -1.206 0.894 -0.000 C9A 9FL 9 9FL C1 C1 C 0 1 Y N N 44.792 1.350 24.375 -2.560 1.153 -0.000 C1 9FL 10 9FL C2 C2 C 0 1 Y N N 43.588 0.993 24.972 -3.465 0.107 0.000 C2 9FL 11 9FL C3 C3 C 0 1 Y N N 43.145 -0.315 24.826 -3.014 -1.201 0.000 C3 9FL 12 9FL C4 C4 C 0 1 Y N N 43.928 -1.200 24.095 -1.661 -1.469 0.000 C4 9FL 13 9FL H1 H1 H 0 1 N N N 47.518 0.811 23.764 0.000 2.425 0.894 H1 9FL 14 9FL H2 H2 H 0 1 N N N 46.678 1.364 22.275 -0.001 2.426 -0.893 H2 9FL 15 9FL H3 H3 H 0 1 N N N 48.728 -0.399 21.401 2.914 2.174 -0.000 H3 9FL 16 9FL H4 H4 H 0 1 N N N 48.802 -2.752 20.620 4.526 0.312 0.001 H4 9FL 17 9FL H6 H6 H 0 1 N N N 46.955 -4.289 21.304 3.725 -2.014 0.001 H6 9FL 18 9FL H7 H7 H 0 1 N N N 45.135 -3.397 22.725 1.314 -2.492 -0.001 H7 9FL 19 9FL H8 H8 H 0 1 N N N 45.157 2.362 24.470 -2.914 2.174 0.001 H8 9FL 20 9FL H9 H9 H 0 1 N N N 43.013 1.714 25.534 -4.526 0.312 0.000 H9 9FL 21 9FL H11 H11 H 0 1 N N N 42.214 -0.637 25.270 -3.725 -2.014 0.001 H11 9FL 22 9FL H12 H12 H 0 1 N N N 43.603 -2.222 23.970 -1.314 -2.492 0.000 H12 9FL 23 # 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 9FL C7 C6 DOUB Y N 1 9FL C7 C8 SING Y N 2 9FL C6 C5 SING Y N 3 9FL C8 C8A DOUB Y N 4 9FL C5 C4B DOUB Y N 5 9FL C8A C4B SING Y N 6 9FL C8A C9 SING N N 7 9FL C4B C4A SING N N 8 9FL C9 C9A SING N N 9 9FL C4A C9A DOUB Y N 10 9FL C4A C4 SING Y N 11 9FL C9A C1 SING Y N 12 9FL C4 C3 DOUB Y N 13 9FL C1 C2 DOUB Y N 14 9FL C3 C2 SING Y N 15 9FL C9 H1 SING N N 16 9FL C9 H2 SING N N 17 9FL C8 H3 SING N N 18 9FL C7 H4 SING N N 19 9FL C6 H6 SING N N 20 9FL C5 H7 SING N N 21 9FL C1 H8 SING N N 22 9FL C2 H9 SING N N 23 9FL C3 H11 SING N N 24 9FL C4 H12 SING N N 25 # 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 9FL SMILES ACDLabs 12.01 "c1cccc3c1c2c(cccc2)C3" 9FL InChI InChI 1.03 "InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2" 9FL InChIKey InChI 1.03 NIHNNTQXNPWCJQ-UHFFFAOYSA-N 9FL SMILES_CANONICAL CACTVS 3.385 C1c2ccccc2c3ccccc13 9FL SMILES CACTVS 3.385 C1c2ccccc2c3ccccc13 9FL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc-2c(c1)Cc3c2cccc3" 9FL SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc-2c(c1)Cc3c2cccc3" # 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 9FL "SYSTEMATIC NAME" ACDLabs 12.01 9H-fluorene 9FL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 9H-fluorene # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9FL "Create component" 2013-10-31 PDBJ 9FL "Initial release" 2014-03-26 RCSB #