data_R6T # _chem_comp.id R6T _chem_comp.name 9-oxo-9H-fluorene-4-carboxamide _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-25 _chem_comp.pdbx_modified_date 2020-06-12 _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 223.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R6T _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 6URY _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 R6T O1 O1 O 0 1 N N N -15.273 -13.966 -1.601 -1.600 -2.266 -0.812 O1 R6T 1 R6T C14 C1 C 0 1 N N N -15.450 -14.102 -0.364 -2.164 -1.491 -0.064 C14 R6T 2 R6T N N1 N 0 1 N N N -14.557 -13.697 0.505 -3.132 -1.935 0.762 N R6T 3 R6T C6 C2 C 0 1 Y N N -16.730 -14.732 0.089 -1.782 -0.064 -0.054 C6 R6T 4 R6T C5 C3 C 0 1 Y N N -17.844 -14.038 0.527 -2.769 0.928 -0.080 C5 R6T 5 R6T C4 C4 C 0 1 Y N N -19.029 -14.693 0.876 -2.417 2.260 -0.072 C4 R6T 6 R6T C3 C5 C 0 1 Y N N -19.200 -16.084 0.820 -1.082 2.632 -0.038 C3 R6T 7 R6T C2 C6 C 0 1 Y N N -18.143 -16.831 0.342 -0.085 1.663 -0.012 C2 R6T 8 R6T C7 C7 C 0 1 N N N -18.041 -18.280 0.224 1.394 1.756 0.025 C7 R6T 9 R6T O2 O2 O 0 1 N N N -19.141 -18.962 -0.317 2.053 2.775 0.042 O2 R6T 10 R6T C8 C8 C 0 1 Y N N -16.712 -18.486 -0.335 1.916 0.368 0.039 C8 R6T 11 R6T C13 C9 C 0 1 Y N N -16.116 -19.677 -0.645 3.206 -0.145 0.072 C13 R6T 12 R6T C12 C10 C 0 1 Y N N -14.818 -19.676 -1.078 3.404 -1.517 0.077 C12 R6T 13 R6T C11 C11 C 0 1 Y N N -14.097 -18.498 -1.191 2.323 -2.376 0.050 C11 R6T 14 R6T C10 C12 C 0 1 Y N N -14.641 -17.252 -0.868 1.030 -1.877 0.017 C10 R6T 15 R6T C9 C13 C 0 1 Y N N -15.945 -17.248 -0.428 0.814 -0.505 0.012 C9 R6T 16 R6T C1 C14 C 0 1 Y N N -16.872 -16.188 -0.010 -0.431 0.302 -0.014 C1 R6T 17 R6T H1 H1 H 0 1 N N N -13.711 -13.268 0.189 -3.380 -2.873 0.758 H1 R6T 18 R6T H2 H2 H 0 1 N N N -14.722 -13.817 1.484 -3.582 -1.316 1.359 H2 R6T 19 R6T H3 H3 H 0 1 N N N -17.797 -12.962 0.601 -3.812 0.648 -0.107 H3 R6T 20 R6T H4 H4 H 0 1 N N N -19.862 -14.092 1.209 -3.185 3.018 -0.092 H4 R6T 21 R6T H5 H5 H 0 1 N N N -20.121 -16.551 1.138 -0.815 3.679 -0.032 H5 R6T 22 R6T H8 H8 H 0 1 N N N -16.661 -20.604 -0.550 4.054 0.524 0.092 H8 R6T 23 R6T H9 H9 H 0 1 N N N -14.346 -20.612 -1.337 4.407 -1.916 0.102 H9 R6T 24 R6T H10 H10 H 0 1 N N N -13.077 -18.545 -1.542 2.486 -3.444 0.053 H10 R6T 25 R6T H11 H11 H 0 1 N N N -14.069 -16.341 -0.959 0.189 -2.555 -0.004 H11 R6T 26 # # 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 R6T O1 C14 DOUB N N 1 R6T C11 C12 DOUB Y N 2 R6T C11 C10 SING Y N 3 R6T C12 C13 SING Y N 4 R6T C10 C9 DOUB Y N 5 R6T C13 C8 DOUB Y N 6 R6T C9 C8 SING Y N 7 R6T C9 C1 SING N N 8 R6T C14 C6 SING N N 9 R6T C14 N SING N N 10 R6T C8 C7 SING N N 11 R6T O2 C7 DOUB N N 12 R6T C1 C6 DOUB Y N 13 R6T C1 C2 SING Y N 14 R6T C6 C5 SING Y N 15 R6T C7 C2 SING N N 16 R6T C2 C3 DOUB Y N 17 R6T C5 C4 DOUB Y N 18 R6T C3 C4 SING Y N 19 R6T N H1 SING N N 20 R6T N H2 SING N N 21 R6T C5 H3 SING N N 22 R6T C4 H4 SING N N 23 R6T C3 H5 SING N N 24 R6T C13 H8 SING N N 25 R6T C12 H9 SING N N 26 R6T C11 H10 SING N N 27 R6T C10 H11 SING N N 28 # # 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 R6T SMILES ACDLabs 12.01 "O=C(c2cccc3C(=O)c1ccccc1c23)N" R6T InChI InChI 1.03 "InChI=1S/C14H9NO2/c15-14(17)11-7-3-6-10-12(11)8-4-1-2-5-9(8)13(10)16/h1-7H,(H2,15,17)" R6T InChIKey InChI 1.03 PRROCNFTWSJBTJ-UHFFFAOYSA-N R6T SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1cccc2C(=O)c3ccccc3c12" R6T SMILES CACTVS 3.385 "NC(=O)c1cccc2C(=O)c3ccccc3c12" R6T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)-c3c(cccc3C(=O)N)C2=O" R6T SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)-c3c(cccc3C(=O)N)C2=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 R6T "SYSTEMATIC NAME" ACDLabs 12.01 9-oxo-9H-fluorene-4-carboxamide R6T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 9-oxidanylidenefluorene-4-carboxamide # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R6T "Create component" 2019-10-25 RCSB R6T "Initial release" 2020-06-17 RCSB ##