data_PDF # _chem_comp.id PDF _chem_comp.name 4,4-difluoro-L-proline _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H7 F2 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-10-07 _chem_comp.pdbx_modified_date 2023-11-03 _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 151.111 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PDF _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 ? _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_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 PDF N N N 0 1 N N N Y Y N 5.430 38.009 30.683 0.206 -1.278 -0.680 N1 PDF 1 PDF CD CD C 0 1 N N N N N N 4.483 38.425 31.731 -1.268 -1.152 -0.679 C1 PDF 2 PDF CA CA C 0 1 N N S Y N N 4.729 37.572 29.472 0.731 0.102 -0.520 C2 PDF 3 PDF CB CB C 0 1 N N N N N N 3.499 36.895 30.017 -0.245 0.737 0.502 C3 PDF 4 PDF CG CG C 0 1 N N N N N N 3.218 37.631 31.336 -1.610 0.134 0.096 C4 PDF 5 PDF C C C 0 1 N N N Y N Y 4.380 38.725 28.543 2.134 0.078 0.030 C5 PDF 6 PDF O O O 0 1 N N N Y N Y 4.702 39.883 28.819 2.549 -0.914 0.582 O1 PDF 7 PDF F1 F1 F 0 1 N N N N N N 2.929 36.729 32.305 -2.309 1.025 -0.725 F1 PDF 8 PDF F2 F2 F 0 1 N N N N N N 2.178 38.481 31.155 -2.364 -0.171 1.235 F2 PDF 9 PDF H HN H 0 1 N Y N Y Y N 6.019 38.784 30.453 0.518 -1.873 0.073 H1 PDF 10 PDF HD HD H 0 1 N N N N N N 4.838 38.166 32.739 -1.634 -1.077 -1.702 H2 PDF 11 PDF HDA HDA H 0 1 N N N N N N 4.328 39.513 31.785 -1.714 -2.016 -0.186 H3 PDF 12 PDF HA HA H 0 1 N N N Y N N 5.346 36.913 28.844 0.697 0.639 -1.468 H4 PDF 13 PDF HB HB H 0 1 N N N N N N 2.652 36.986 29.321 0.018 0.446 1.519 H5 PDF 14 PDF HBA HBA H 0 1 N N N N N N 3.645 35.814 30.162 -0.258 1.822 0.401 H6 PDF 15 PDF OXT O2 O 0 1 N Y N Y N Y 3.667 38.461 27.332 2.923 1.157 -0.095 O2 PDF 16 PDF HXT H7 H 0 1 N Y N Y N Y 3.525 39.275 26.864 3.815 1.093 0.273 H7 PDF 17 # 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 PDF N CD SING N N 1 PDF N H SING N N 2 PDF CD HD SING N N 3 PDF CD HDA SING N N 4 PDF CA N SING N N 5 PDF CA CB SING N N 6 PDF CA HA SING N N 7 PDF CB CG SING N N 8 PDF CB HB SING N N 9 PDF CB HBA SING N N 10 PDF CG CD SING N N 11 PDF CG F1 SING N N 12 PDF C CA SING N N 13 PDF C O DOUB N N 14 PDF C OXT SING N N 15 PDF F2 CG SING N N 16 PDF OXT HXT SING N N 17 # 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 PDF SMILES ACDLabs 10.04 "O=C(O)C1NCC(F)(F)C1" PDF SMILES_CANONICAL CACTVS 3.341 "OC(=O)[C@@H]1CC(F)(F)CN1" PDF SMILES CACTVS 3.341 "OC(=O)[CH]1CC(F)(F)CN1" PDF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H](NCC1(F)F)C(=O)O" PDF SMILES "OpenEye OEToolkits" 1.5.0 "C1C(NCC1(F)F)C(=O)O" PDF InChI InChI 1.03 "InChI=1S/C5H7F2NO2/c6-5(7)1-3(4(9)10)8-2-5/h3,8H,1-2H2,(H,9,10)/t3-/m0/s1" PDF InChIKey InChI 1.03 ZPBIYZHGBPBZCK-VKHMYHEASA-N # 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 PDF "SYSTEMATIC NAME" ACDLabs 10.04 4,4-difluoro-L-proline PDF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-4,4-difluoropyrrolidine-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PDF "Create component" 2008-10-07 RCSB PDF "Modify descriptor" 2011-06-04 RCSB PDF "Initial release" 2015-06-17 RCSB PDF "Other modification" 2020-08-12 RCSB PDF "Modify backbone" 2023-11-03 PDBE #