data_EX8 # _chem_comp.id EX8 _chem_comp.name "(2~{R},3~{R},4~{S})-3-fluoranyl-4-oxidanyl-pyrrolidine-2-carbaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H8 F N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-03 _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 133.121 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EX8 _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 6GFX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 EX8 O O O 0 1 N N N Y N Y 58.966 39.470 41.645 -2.977 -0.115 -0.322 O EX8 1 EX8 C C C 0 1 N N N Y N Y 59.526 40.567 41.707 -2.120 0.650 0.047 C EX8 2 EX8 CA CA C 0 1 N N R Y N N 58.864 41.809 41.131 -0.780 0.123 0.493 CA EX8 3 EX8 CB CB C 0 1 N N R N N N 57.997 42.470 42.211 0.347 0.699 -0.391 CB EX8 4 EX8 FAG FAG F 0 1 N N N N N N 58.714 43.348 42.901 0.957 1.785 0.246 FAG EX8 5 EX8 N N N 0 1 N N N Y Y N 57.975 41.463 40.018 -0.706 -1.346 0.284 N EX8 6 EX8 CD1 CD1 C 0 1 N N N N N N 56.642 42.125 40.321 0.751 -1.634 0.235 CD1 EX8 7 EX8 CG CG C 0 1 N N S N N N 56.923 43.164 41.401 1.354 -0.457 -0.561 CG EX8 8 EX8 OD2 OD2 O 0 1 N N N N N N 57.406 44.371 40.803 2.625 -0.091 -0.020 OD2 EX8 9 EX8 H1 H1 H 0 1 N N N Y N Y 60.496 40.646 42.175 -2.311 1.713 0.054 H1 EX8 10 EX8 HA H2 H 0 1 N N N Y N N 59.636 42.518 40.798 -0.605 0.369 1.541 H2 EX8 11 EX8 H3 H3 H 0 1 N N N N N N 57.544 41.695 42.847 -0.050 1.003 -1.360 H3 EX8 12 EX8 H H4 H 0 1 N Y N Y Y N 57.864 40.471 39.958 -1.156 -1.612 -0.579 H4 EX8 13 EX8 H6 H6 H 0 1 N N N N N N 56.243 42.611 39.418 1.166 -1.665 1.242 H6 EX8 14 EX8 H7 H7 H 0 1 N N N N N N 55.920 41.380 40.686 0.934 -2.576 -0.282 H7 EX8 15 EX8 H8 H8 H 0 1 N N N N N N 56.025 43.338 42.013 1.452 -0.722 -1.614 H8 EX8 16 EX8 H9 H9 H 0 1 N N N N N N 57.579 45.014 41.481 3.286 -0.796 -0.059 H9 EX8 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 EX8 N CD1 SING N N 1 EX8 N CA SING N N 2 EX8 CD1 CG SING N N 3 EX8 OD2 CG SING N N 4 EX8 CA C SING N N 5 EX8 CA CB SING N N 6 EX8 CG CB SING N N 7 EX8 O C DOUB N N 8 EX8 CB FAG SING N N 9 EX8 C H1 SING N N 10 EX8 CA HA SING N N 11 EX8 CB H3 SING N N 12 EX8 N H SING N N 13 EX8 CD1 H6 SING N N 14 EX8 CD1 H7 SING N N 15 EX8 CG H8 SING N N 16 EX8 OD2 H9 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 EX8 InChI InChI 1.03 "InChI=1S/C5H8FNO2/c6-5-3(2-8)7-1-4(5)9/h2-5,7,9H,1H2/t3-,4+,5-/m1/s1" EX8 InChIKey InChI 1.03 ANVLVFCKGXDVLQ-MROZADKFSA-N EX8 SMILES_CANONICAL CACTVS 3.385 "O[C@H]1CN[C@H](C=O)[C@H]1F" EX8 SMILES CACTVS 3.385 "O[CH]1CN[CH](C=O)[CH]1F" EX8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@@H]([C@@H]([C@H](N1)C=O)F)O" EX8 SMILES "OpenEye OEToolkits" 2.0.6 "C1C(C(C(N1)C=O)F)O" # _pdbx_chem_comp_identifier.comp_id EX8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{R},4~{S})-3-fluoranyl-4-oxidanyl-pyrrolidine-2-carbaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EX8 "Create component" 2018-05-03 EBI EX8 "Initial release" 2018-07-11 RCSB EX8 "Modify backbone" 2023-11-03 PDBE #