data_FFN # _chem_comp.id FFN _chem_comp.name "5-(4-fluorophenyl)-2-methyl-3~{H}-thieno[2,3-d]pyrimidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H9 F N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-27 _chem_comp.pdbx_modified_date 2019-01-11 _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 260.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FFN _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 6GXG _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 FFN C01 C1 C 0 1 N N N -1.691 1.576 24.613 4.782 1.898 -0.182 C01 FFN 1 FFN C02 C2 C 0 1 N N N -2.187 0.322 24.804 3.451 1.195 -0.119 C02 FFN 2 FFN N03 N1 N 0 1 N N N -3.106 -0.217 24.005 3.425 -0.101 -0.015 N03 FFN 3 FFN N18 N2 N 0 1 N N N -1.724 -0.397 25.875 2.312 1.932 -0.166 N18 FFN 4 FFN C16 C3 C 0 1 N N N -2.205 -1.677 26.112 1.108 1.329 -0.112 C16 FFN 5 FFN O17 O1 O 0 1 N N N -1.694 -2.245 27.081 0.082 1.985 -0.154 O17 FFN 6 FFN C15 C4 C 0 1 Y N N -3.137 -2.239 25.290 1.058 -0.094 -0.003 C15 FFN 7 FFN C04 C5 C 0 1 Y N N -3.565 -1.451 24.227 2.262 -0.785 0.046 C04 FFN 8 FFN S05 S1 S 0 1 Y N N -4.665 -2.282 23.309 1.956 -2.511 0.186 S05 FFN 9 FFN C06 C6 C 0 1 Y N N -4.620 -3.629 24.277 0.219 -2.277 0.176 C06 FFN 10 FFN C07 C7 C 0 1 Y N N -3.735 -3.469 25.290 -0.092 -0.985 0.073 C07 FFN 11 FFN C08 C8 C 0 1 Y N N -3.640 -4.498 26.202 -1.491 -0.495 0.046 C08 FFN 12 FFN C09 C9 C 0 1 Y N N -3.859 -4.257 27.566 -2.414 -1.064 -0.831 C09 FFN 13 FFN C10 C10 C 0 1 Y N N -3.839 -5.246 28.556 -3.715 -0.604 -0.852 C10 FFN 14 FFN C11 C11 C 0 1 Y N N -3.628 -6.566 28.194 -4.104 0.420 -0.005 C11 FFN 15 FFN F12 F1 F 0 1 N N N -3.613 -7.548 29.173 -5.379 0.867 -0.029 F12 FFN 16 FFN C13 C12 C 0 1 Y N N -3.437 -6.851 26.841 -3.190 0.988 0.868 C13 FFN 17 FFN C14 C13 C 0 1 Y N N -3.448 -5.842 25.856 -1.889 0.531 0.901 C14 FFN 18 FFN H1 H1 H 0 1 N N N -2.165 2.028 23.729 5.111 2.146 0.828 H1 FFN 19 FFN H2 H2 H 0 1 N N N -1.903 2.193 25.499 5.517 1.245 -0.653 H2 FFN 20 FFN H3 H3 H 0 1 N N N -0.604 1.520 24.457 4.682 2.813 -0.766 H3 FFN 21 FFN H4 H4 H 0 1 N N N -1.039 0.001 26.486 2.365 2.898 -0.240 H4 FFN 22 FFN H5 H5 H 0 1 N N N -5.217 -4.515 24.120 -0.505 -3.075 0.244 H5 FFN 23 FFN H6 H6 H 0 1 N N N -4.056 -3.240 27.873 -2.111 -1.862 -1.492 H6 FFN 24 FFN H7 H7 H 0 1 N N N -3.987 -4.982 29.593 -4.431 -1.044 -1.531 H7 FFN 25 FFN H8 H8 H 0 1 N N N -3.276 -7.875 26.539 -3.499 1.787 1.527 H8 FFN 26 FFN H9 H9 H 0 1 N N N -3.306 -6.109 24.819 -1.179 0.971 1.585 H9 FFN 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 FFN S05 C04 SING Y N 1 FFN S05 C06 SING Y N 2 FFN N03 C04 SING N N 3 FFN N03 C02 DOUB N N 4 FFN C04 C15 DOUB Y N 5 FFN C06 C07 DOUB Y N 6 FFN C01 C02 SING N N 7 FFN C02 N18 SING N N 8 FFN C15 C07 SING Y N 9 FFN C15 C16 SING N N 10 FFN C07 C08 SING N N 11 FFN C14 C08 DOUB Y N 12 FFN C14 C13 SING Y N 13 FFN N18 C16 SING N N 14 FFN C16 O17 DOUB N N 15 FFN C08 C09 SING Y N 16 FFN C13 C11 DOUB Y N 17 FFN C09 C10 DOUB Y N 18 FFN C11 C10 SING Y N 19 FFN C11 F12 SING N N 20 FFN C01 H1 SING N N 21 FFN C01 H2 SING N N 22 FFN C01 H3 SING N N 23 FFN N18 H4 SING N N 24 FFN C06 H5 SING N N 25 FFN C09 H6 SING N N 26 FFN C10 H7 SING N N 27 FFN C13 H8 SING N N 28 FFN C14 H9 SING 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 FFN InChI InChI 1.03 "InChI=1S/C13H9FN2OS/c1-7-15-12(17)11-10(6-18-13(11)16-7)8-2-4-9(14)5-3-8/h2-6H,1H3,(H,15,16,17)" FFN InChIKey InChI 1.03 PEYKEBUFADUZJK-UHFFFAOYSA-N FFN SMILES_CANONICAL CACTVS 3.385 "CC1=Nc2scc(c3ccc(F)cc3)c2C(=O)N1" FFN SMILES CACTVS 3.385 "CC1=Nc2scc(c3ccc(F)cc3)c2C(=O)N1" FFN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=Nc2c(c(cs2)c3ccc(cc3)F)C(=O)N1" FFN SMILES "OpenEye OEToolkits" 2.0.6 "CC1=Nc2c(c(cs2)c3ccc(cc3)F)C(=O)N1" # 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 FFN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(4-fluorophenyl)-2-methyl-3~{H}-thieno[2,3-d]pyrimidin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FFN "Create component" 2018-06-27 RCSB FFN "Initial release" 2019-01-16 RCSB #