data_A1A7P # _chem_comp.id A1A7P _chem_comp.name "1-{[(5P)-5-(3-fluoropyridin-2-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 F N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2024-09-17 _chem_comp.pdbx_modified_date 2025-08-15 _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 273.266 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1A7P _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 7HHT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 A1A7P N2 N1 N 0 1 N N N N N N -45.976 -29.920 3.374 -0.867 0.528 0.274 N2 A1A7P 1 A1A7P C3 C1 C 0 1 N N N N N N -43.043 -29.885 1.005 -4.454 0.623 1.324 C3 A1A7P 2 A1A7P C6 C2 C 0 1 Y N N N N N -44.379 -29.235 6.523 -0.662 -2.991 -0.271 C6 A1A7P 3 A1A7P C9 C3 C 0 1 Y N N N N N -48.401 -29.372 5.150 1.954 0.250 -0.206 C9 A1A7P 4 A1A7P C12 C4 C 0 1 Y N N N N N -50.235 -28.802 3.623 4.000 1.255 0.536 C12 A1A7P 5 A1A7P C1 C5 C 0 1 N N N N N N -44.131 -31.398 2.643 -3.096 0.727 -0.669 C1 A1A7P 6 A1A7P C10 C6 C 0 1 Y N N N N N -50.622 -30.031 5.660 2.450 2.401 -0.881 C10 A1A7P 7 A1A7P C11 C7 C 0 1 Y N N N N N -51.087 -29.434 4.486 3.644 2.387 -0.183 C11 A1A7P 8 A1A7P C13 C8 C 0 1 Y N N N N N -48.881 -28.756 3.952 3.141 0.168 0.525 C13 A1A7P 9 A1A7P C2 C9 C 0 1 N N N N N N -42.931 -31.281 1.661 -4.516 0.935 -0.189 C2 A1A7P 10 A1A7P C4 C10 C 0 1 N N N N N N -44.230 -29.169 1.691 -2.969 0.905 1.644 C4 A1A7P 11 A1A7P C5 C11 C 0 1 Y N N N N N -45.850 -29.593 4.727 -0.353 -0.728 0.010 C5 A1A7P 12 A1A7P C7 C12 C 0 1 Y N N N N N -46.689 -29.029 6.892 1.485 -2.191 -0.494 C7 A1A7P 13 A1A7P C8 C13 C 0 1 Y N N N N N -46.966 -29.332 5.552 1.023 -0.904 -0.229 C8 A1A7P 14 A1A7P F1 F1 F 0 1 N N N N N N -48.045 -28.115 3.086 3.448 -0.955 1.211 F1 A1A7P 15 A1A7P N1 N2 N 0 1 N N N N N N -44.864 -30.185 2.626 -2.252 0.710 0.378 N1 A1A7P 16 A1A7P N3 N3 N 0 1 Y N N N N N -44.565 -29.531 5.195 -1.148 -1.792 -0.021 N3 A1A7P 17 A1A7P N4 N4 N 0 1 Y N N N N N -45.433 -28.984 7.366 0.621 -3.195 -0.500 N4 A1A7P 18 A1A7P N5 N5 N 0 1 Y N N N N N -49.285 -29.997 5.989 1.650 1.354 -0.876 N5 A1A7P 19 A1A7P O1 O1 O 0 1 N N N N N N -44.444 -32.377 3.318 -2.766 0.595 -1.828 O1 A1A7P 20 A1A7P H7 H1 H 0 1 N N N N N N -46.443 -29.153 2.934 -0.269 1.282 0.391 H7 A1A7P 21 A1A7P H4 H2 H 0 1 N N N N N N -42.115 -29.316 1.162 -5.108 1.291 1.887 H4 A1A7P 22 A1A7P H3 H3 H 0 1 N N N N N N -43.233 -29.987 -0.074 -4.704 -0.420 1.518 H3 A1A7P 23 A1A7P H8 H4 H 0 1 N N N N N N -43.374 -29.199 6.916 -1.335 -3.836 -0.285 H8 A1A7P 24 A1A7P H12 H5 H 0 1 N N N N N N -50.601 -28.351 2.712 4.926 1.222 1.091 H12 A1A7P 25 A1A7P H10 H6 H 0 1 N N N N N N -51.320 -30.526 6.319 2.169 3.283 -1.437 H10 A1A7P 26 A1A7P H11 H7 H 0 1 N N N N N N -52.141 -29.472 4.255 4.292 3.251 -0.195 H11 A1A7P 27 A1A7P H1 H8 H 0 1 N N N N N N -42.988 -32.068 0.894 -5.193 0.245 -0.693 H1 A1A7P 28 A1A7P H2 H9 H 0 1 N N N N N N -41.981 -31.370 2.208 -4.827 1.966 -0.354 H2 A1A7P 29 A1A7P H6 H10 H 0 1 N N N N N N -43.871 -28.300 2.261 -2.846 1.931 1.992 H6 A1A7P 30 A1A7P H5 H11 H 0 1 N N N N N N -44.960 -28.838 0.938 -2.605 0.205 2.395 H5 A1A7P 31 A1A7P H9 H12 H 0 1 N N N N N N -47.510 -28.826 7.564 2.533 -2.370 -0.683 H9 A1A7P 32 # 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 A1A7P C3 C2 SING N N 1 A1A7P C3 C4 SING N N 2 A1A7P C2 C1 SING N N 3 A1A7P C4 N1 SING N N 4 A1A7P N1 C1 SING N N 5 A1A7P N1 N2 SING N N 6 A1A7P C1 O1 DOUB N N 7 A1A7P F1 C13 SING N N 8 A1A7P N2 C5 SING N N 9 A1A7P C12 C13 DOUB Y N 10 A1A7P C12 C11 SING Y N 11 A1A7P C13 C9 SING Y N 12 A1A7P C11 C10 DOUB Y N 13 A1A7P C5 N3 DOUB Y N 14 A1A7P C5 C8 SING Y N 15 A1A7P C9 C8 SING N N 16 A1A7P C9 N5 DOUB Y N 17 A1A7P N3 C6 SING Y N 18 A1A7P C8 C7 DOUB Y N 19 A1A7P C10 N5 SING Y N 20 A1A7P C6 N4 DOUB Y N 21 A1A7P C7 N4 SING Y N 22 A1A7P N2 H7 SING N N 23 A1A7P C3 H4 SING N N 24 A1A7P C3 H3 SING N N 25 A1A7P C6 H8 SING N N 26 A1A7P C12 H12 SING N N 27 A1A7P C10 H10 SING N N 28 A1A7P C11 H11 SING N N 29 A1A7P C2 H1 SING N N 30 A1A7P C2 H2 SING N N 31 A1A7P C4 H6 SING N N 32 A1A7P C4 H5 SING N N 33 A1A7P C7 H9 SING N N 34 # 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 A1A7P SMILES ACDLabs 14.52 Fc1cccnc1c1cncnc1NN1CCCC1=O A1A7P InChI InChI 1.06 "InChI=1S/C13H12FN5O/c14-10-3-1-5-16-12(10)9-7-15-8-17-13(9)18-19-6-2-4-11(19)20/h1,3,5,7-8H,2,4,6H2,(H,15,17,18)" A1A7P InChIKey InChI 1.06 ICZDIOBXFKCKPL-UHFFFAOYSA-N A1A7P SMILES_CANONICAL CACTVS 3.385 Fc1cccnc1c2cncnc2NN3CCCC3=O A1A7P SMILES CACTVS 3.385 Fc1cccnc1c2cncnc2NN3CCCC3=O A1A7P SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(nc1)c2cncnc2NN3CCCC3=O)F" A1A7P SMILES "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(nc1)c2cncnc2NN3CCCC3=O)F" # 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 A1A7P "SYSTEMATIC NAME" ACDLabs 14.52 "1-{[(5P)-5-(3-fluoropyridin-2-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one" A1A7P "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[[5-(3-fluoranylpyridin-2-yl)pyrimidin-4-yl]amino]pyrrolidin-2-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 A1A7P "Create component" 2024-09-17 RCSB A1A7P "Initial release" 2025-08-20 RCSB #