data_RWG # _chem_comp.id RWG _chem_comp.name "(5R)-5-{[1-(4-fluorophenyl)-1H-1,2,3-triazol-4-yl]methyl}-5-methylpyrrolidine-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 F N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-27 _chem_comp.pdbx_modified_date 2020-07-03 _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 288.277 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RWG _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 5R4T _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 RWG N1 N1 N 0 1 Y N N 16.028 -13.435 -13.062 0.461 -1.152 -0.410 N1 RWG 1 RWG N3 N2 N 0 1 Y N N 17.252 -12.111 -11.911 -1.455 -0.274 -0.285 N3 RWG 2 RWG C4 C1 C 0 1 N N N 14.492 -11.502 -15.496 2.366 0.955 1.614 C4 RWG 3 RWG C5 C2 C 0 1 N N N 16.698 -12.942 -15.306 1.958 0.855 -0.856 C5 RWG 4 RWG C6 C3 C 0 1 Y N N 16.901 -12.802 -13.915 0.646 0.159 -0.603 C6 RWG 5 RWG C7 C4 C 0 1 Y N N 17.755 -11.958 -13.198 -0.576 0.736 -0.525 C7 RWG 6 RWG C8 C5 C 0 1 Y N N 17.440 -11.419 -10.713 -2.843 -0.139 -0.131 C8 RWG 7 RWG C10 C6 C 0 1 Y N N 16.206 -10.227 -9.061 -4.994 -1.122 0.263 C10 RWG 8 RWG C13 C7 C 0 1 Y N N 18.526 -11.615 -9.882 -3.434 1.114 -0.226 C13 RWG 9 RWG N N3 N 0 1 N N N 16.674 -10.456 -15.595 3.200 -0.923 0.291 N RWG 10 RWG C C8 C 0 1 N N N 17.500 -10.121 -16.605 4.496 -1.192 0.085 C RWG 11 RWG O O1 O 0 1 N N N 18.186 -9.137 -16.604 4.977 -2.305 0.052 O RWG 12 RWG C1 C9 C 0 1 N N N 17.399 -11.164 -17.679 5.271 0.088 -0.101 C1 RWG 13 RWG C11 C10 C 0 1 Y N N 17.269 -10.456 -8.186 -5.581 0.129 0.174 C11 RWG 14 RWG C12 C11 C 0 1 Y N N 18.439 -11.141 -8.579 -4.800 1.246 -0.074 C12 RWG 15 RWG C2 C12 C 0 1 N N N 16.165 -11.918 -17.324 4.262 1.211 0.020 C2 RWG 16 RWG C3 C13 C 0 1 N N R 15.972 -11.699 -15.857 2.941 0.515 0.266 C3 RWG 17 RWG C9 C14 C 0 1 Y N N 16.305 -10.705 -10.337 -3.628 -1.258 0.111 C9 RWG 18 RWG F F1 F 0 1 N N N 17.146 -10.008 -6.968 -6.916 0.261 0.329 F RWG 19 RWG N2 N4 N 0 1 Y N N 16.241 -13.028 -11.909 -0.792 -1.376 -0.225 N2 RWG 20 RWG O1 O2 O 0 1 N N N 15.472 -12.617 -18.033 4.466 2.398 -0.065 O1 RWG 21 RWG H1 H1 H 0 1 N N N 14.396 -11.345 -14.411 2.197 2.032 1.604 H1 RWG 22 RWG H2 H2 H 0 1 N N N 14.098 -10.624 -16.030 1.421 0.441 1.791 H2 RWG 23 RWG H3 H3 H 0 1 N N N 13.921 -12.396 -15.789 3.069 0.705 2.408 H3 RWG 24 RWG H4 H4 H 0 1 N N N 16.087 -13.836 -15.497 2.368 0.524 -1.810 H4 RWG 25 RWG H5 H5 H 0 1 N N N 17.671 -13.049 -15.808 1.798 1.933 -0.885 H5 RWG 26 RWG H6 H6 H 0 1 N N N 18.579 -11.354 -13.548 -0.806 1.786 -0.633 H6 RWG 27 RWG H7 H7 H 0 1 N N N 15.329 -9.686 -8.738 -5.604 -1.992 0.456 H7 RWG 28 RWG H8 H8 H 0 1 N N N 19.413 -12.120 -10.234 -2.825 1.985 -0.418 H8 RWG 29 RWG H9 H9 H 0 1 N N N 16.558 -9.913 -14.763 2.519 -1.598 0.435 H9 RWG 30 RWG H10 H10 H 0 1 N N N 18.279 -11.824 -17.669 6.029 0.179 0.677 H10 RWG 31 RWG H11 H11 H 0 1 N N N 17.302 -10.698 -18.671 5.738 0.108 -1.086 H11 RWG 32 RWG H12 H12 H 0 1 N N N 19.249 -11.293 -7.882 -5.260 2.220 -0.147 H12 RWG 33 RWG H13 H13 H 0 1 N N N 15.510 -10.531 -11.047 -3.171 -2.234 0.180 H13 RWG 34 # # 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 RWG O1 C2 DOUB N N 1 RWG C1 C2 SING N N 2 RWG C1 C SING N N 3 RWG C2 C3 SING N N 4 RWG C O DOUB N N 5 RWG C N SING N N 6 RWG C3 N SING N N 7 RWG C3 C4 SING N N 8 RWG C3 C5 SING N N 9 RWG C5 C6 SING N N 10 RWG C6 C7 DOUB Y N 11 RWG C6 N1 SING Y N 12 RWG C7 N3 SING Y N 13 RWG N1 N2 DOUB Y N 14 RWG N3 N2 SING Y N 15 RWG N3 C8 SING N N 16 RWG C8 C9 DOUB Y N 17 RWG C8 C13 SING Y N 18 RWG C9 C10 SING Y N 19 RWG C13 C12 DOUB Y N 20 RWG C10 C11 DOUB Y N 21 RWG C12 C11 SING Y N 22 RWG C11 F SING N N 23 RWG C4 H1 SING N N 24 RWG C4 H2 SING N N 25 RWG C4 H3 SING N N 26 RWG C5 H4 SING N N 27 RWG C5 H5 SING N N 28 RWG C7 H6 SING N N 29 RWG C10 H7 SING N N 30 RWG C13 H8 SING N N 31 RWG N H9 SING N N 32 RWG C1 H10 SING N N 33 RWG C1 H11 SING N N 34 RWG C12 H12 SING N N 35 RWG C9 H13 SING N N 36 # # 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 RWG SMILES ACDLabs 12.01 "n2nn(c1ccc(F)cc1)cc2CC3(C)NC(=O)CC3=O" RWG InChI InChI 1.03 "InChI=1S/C14H13FN4O2/c1-14(12(20)6-13(21)16-14)7-10-8-19(18-17-10)11-4-2-9(15)3-5-11/h2-5,8H,6-7H2,1H3,(H,16,21)/t14-/m1/s1" RWG InChIKey InChI 1.03 UUBOMXRWPFJYHC-CQSZACIVSA-N RWG SMILES_CANONICAL CACTVS 3.385 "C[C@]1(Cc2cn(nn2)c3ccc(F)cc3)NC(=O)CC1=O" RWG SMILES CACTVS 3.385 "C[C]1(Cc2cn(nn2)c3ccc(F)cc3)NC(=O)CC1=O" RWG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]1(C(=O)CC(=O)N1)Cc2cn(nn2)c3ccc(cc3)F" RWG SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C(=O)CC(=O)N1)Cc2cn(nn2)c3ccc(cc3)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 RWG "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-5-{[1-(4-fluorophenyl)-1H-1,2,3-triazol-4-yl]methyl}-5-methylpyrrolidine-2,4-dione" RWG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{R})-5-[[1-(4-fluorophenyl)-1,2,3-triazol-4-yl]methyl]-5-methyl-pyrrolidine-2,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RWG "Create component" 2020-02-27 RCSB RWG "Initial release" 2020-07-08 RCSB ##