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 O3" 
_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                    2024-09-27 
_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                        149.120 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EX8 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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 
EX8 O   O   O 0 1 N N N N Y Y 58.966 39.470 41.645 2.297  -0.979 0.706  O   EX8 1  
EX8 C   C   C 0 1 N N N N Y Y 59.526 40.567 41.707 1.908  -0.024 0.075  C   EX8 2  
EX8 CA  CA  C 0 1 N N R N Y N 58.864 41.809 41.131 0.556  -0.062 -0.591 CA  EX8 3  
EX8 CB  CB  C 0 1 N N R N N N 57.997 42.470 42.211 -0.474 0.693  0.269  CB  EX8 4  
EX8 FAG FAG F 0 1 N N N N N N 58.714 43.348 42.901 -1.028 1.753  -0.456 FAG EX8 5  
EX8 N   N   N 0 1 N N N Y Y N 57.975 41.463 40.018 0.088  -1.460 -0.701 N   EX8 6  
EX8 CD1 CD1 C 0 1 N N N N N N 56.642 42.125 40.321 -1.384 -1.410 -0.511 CD1 EX8 7  
EX8 CG  CG  C 0 1 N N S N N N 56.923 43.164 41.401 -1.561 -0.352 0.608  CG  EX8 8  
EX8 OD2 OD2 O 0 1 N N N N N N 57.406 44.371 40.803 -2.863 0.234  0.547  OD2 EX8 9  
EX8 HA  H2  H 0 1 N N N N Y N 59.636 42.518 40.798 0.618  0.392  -1.580 HA  EX8 10 
EX8 H3  H3  H 0 1 N N N N N N 57.544 41.695 42.847 -0.006 1.064  1.181  H3  EX8 11 
EX8 H   H4  H 0 1 N Y N Y Y N 57.864 40.471 39.958 0.523  -2.044 -0.003 H   EX8 12 
EX8 H6  H6  H 0 1 N N N N N N 56.243 42.611 39.418 -1.880 -1.089 -1.426 H6  EX8 13 
EX8 H7  H7  H 0 1 N N N N N N 55.920 41.380 40.686 -1.763 -2.379 -0.186 H7  EX8 14 
EX8 H8  H8  H 0 1 N N N N N N 56.025 43.338 42.013 -1.380 -0.793 1.588  H8  EX8 15 
EX8 H9  H9  H 0 1 N N N N N N 57.579 45.014 41.481 -3.585 -0.396 0.676  H9  EX8 16 
EX8 OXT OXT O 0 1 N Y N N Y Y ?      ?      ?      2.676  1.072  -0.027 O1  EX8 17 
EX8 HXT HXT H 0 1 N Y N N Y Y ?      ?      ?      3.533  1.050  0.421  H1  EX8 18 
# 
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 CA  HA  SING N N 10 
EX8 CB  H3  SING N N 11 
EX8 N   H   SING N N 12 
EX8 CD1 H6  SING N N 13 
EX8 CD1 H7  SING N N 14 
EX8 CG  H8  SING N N 15 
EX8 OD2 H9  SING N N 16 
EX8 C   OXT SING N N 17 
EX8 OXT HXT SING N N 18 
# 
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                1.06  "InChI=1S/C5H8FNO3/c6-3-2(8)1-7-4(3)5(9)10/h2-4,7-8H,1H2,(H,9,10)/t2-,3-,4-/m0/s1" 
EX8 InChIKey         InChI                1.06  YKUGAOZPOJCILK-HZLVTQRSSA-N                                                        
EX8 SMILES_CANONICAL CACTVS               3.385 "O[C@H]1CN[C@@H]([C@H]1F)C(O)=O"                                                   
EX8 SMILES           CACTVS               3.385 "O[CH]1CN[CH]([CH]1F)C(O)=O"                                                       
EX8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@@H]([C@@H]([C@H](N1)C(=O)O)F)O"                                              
EX8 SMILES           "OpenEye OEToolkits" 2.0.7 "C1C(C(C(N1)C(=O)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   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{R},3~{R},4~{S})-3-fluoranyl-4-oxidanyl-pyrrolidine-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 
EX8 "Create component"   2018-05-03 EBI  
EX8 "Initial release"    2018-07-11 RCSB 
EX8 "Modify backbone"    2023-11-03 PDBE 
EX8 "Other modification" 2024-06-28 PDBE 
EX8 "Modify PCM"         2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 EX8 PRO Fluorination  "Named protein modification" "Amino-acid side chain" "Any position" ? ? ? ? 
2 EX8 PRO Hydroxylation "Named protein modification" "Amino-acid side chain" "Any position" ? ? ? ? 
# 
